library_table

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Link rowid ▼ scan spectrum_id collision_energy Adduct Compound_Source Compound_Name Precursor_MZ ExactMass Charge Ion_Mode Smiles INCHI InChIKey_smiles msManufacturer msMassAnalyzer msIonisation msDissociationMethod GNPS_library_membership ppmBetweenExpAndThMass classyfire_kingdom classyfire_superclass classyfire_class classyfire_subclass classyfire_direct_parent np_classifier_nplikeness falcon_cluster spectrum_id_int representative_spectrum_int InChIKey_smiles_firstBlock fp_pattern fp_popcnt fp_morgan fp_morgan_popcnt
1 1 1 CCMSLIB00000001547   [M+H]1+ isolated 3-Des-Microcystein_LR 981.54 980.533117744 1 positive CC(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)C)=NC(=O)C(C)NC(=O)C(C)N(C)C(=O)CCC(C(=O)O)NC(=O)C1C)=CC(C)C(O)Cc1ccccc1 InChI=1S/C48H72N10O12/c1-25(2)22-36-45(66)57-39(47(69)70)29(6)41(62)54-34(16-13-21-51-48(49)50)44(65)53-33(18-17-26(3)23-27(4)37(59)24-32-14-11-10-12-15-32)28(5)40(61)55-35(46(67)68)19-20-38(60)58(9)31(8)43(64)52-30(7)42(63)56-36/h10-12,14-15,17-18,23,25,27-31,33-35,37,39,59H,13,16,19-22,24H2,1-9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51) UYJGHPVHCMVZPP-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.4062627484887423 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 0.97 456810 1 1 UYJGHPVHCMVZPP <Binary: 256 bytes> 727 <Binary: 256 bytes> 99
2 2 2 CCMSLIB00000001548   [M+H]1+ isolated Hoiamide B 940.25 939.451956536 1 positive CCCC(C)C(O)C(C)C1OC(=O)C(C(C)O)NC(=O)C(C(C)CC)OC(=O)C(C)C(O)C(C(C)CC)NC(=O)C2(C)CSC(=N2)C2(C)CSC(=N2)c2csc(n2)CC(OC)C1C InChI=1S/C45H73N5O10S3/c1-14-17-24(6)34(52)26(8)37-25(7)30(58-13)18-31-46-29(19-61-31)39-49-45(12,21-62-39)43-50-44(11,20-63-43)42(57)48-32(22(4)15-2)35(53)27(9)40(55)59-36(23(5)16-3)38(54)47-33(28(10)51)41(56)60-37/h19,22-28,30,32-37,51-53H,14-18,20-21H2,1-13H3,(H,47,54)(H,48,57) KNGPFNUOXXLKCN-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 222.4836459813232 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.43 453410 2 2 KNGPFNUOXXLKCN <Binary: 256 bytes> 901 <Binary: 256 bytes> 96
3 3 3 CCMSLIB00000001549   [M+H]1+ isolated Malyngamide C 456.1 455.2438509959999 1 positive CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12OC1C(O)CCC2=O)OC InChI=1S/C24H38ClNO5/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29) WXDBUBIFYCCNLE-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 331.23572319124634 Organic compounds Organoheterocyclic compounds Oxepanes   Oxepanes 2.15 315560 3 3 WXDBUBIFYCCNLE <Binary: 256 bytes> 421 <Binary: 256 bytes> 65
4 4 4 CCMSLIB00000001550   [M+H]1+ isolated Scytonemin 545.0 544.14230712 1 positive O=C1C(=Cc2ccc(O)cc2)C2=Nc3ccccc3C2=C1C1=C2C(=Nc3ccccc32)C(=Cc2ccc(O)cc2)C1=O InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H CGZKSPLDUIRCIO-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 274.39275052211826 Organic compounds Organoheterocyclic compounds Indoles and derivatives   Indoles and derivatives 0.33 373931 4 4 CGZKSPLDUIRCIO <Binary: 256 bytes> 791 <Binary: 256 bytes> 36
5 5 5 CCMSLIB00000001551   [M+H]1+ isolated Salinisporamide A 314.116   1 positive         qtof ESI   GNPS-LIBRARY               143133 5 5          
6 6 6 CCMSLIB00000001552   [M+H]1+ isolated Hectochlorin 667.115 666.1053279380001 1 positive CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)[37Cl])C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/i28+2 USXIYWCPCGVOKF-CRTVXBCISA-N   qtof ESI   GNPS-LIBRARY 3006.1655389726047 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.73 417401 6 6 USXIYWCPCGVOKF <Binary: 256 bytes> 643 <Binary: 256 bytes> 69
7 7 7 CCMSLIB00000001553   [M+H]1+ isolated Hectochlorin 689.0 664.1082780280001 1 positive CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 USXIYWCPCGVOKF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 35910.22245992388 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.73 421157 7 7 USXIYWCPCGVOKF <Binary: 256 bytes> 643 <Binary: 256 bytes> 67
8 8 8 CCMSLIB00000001554   [M-H2O+H]1+ isolated Cyclomarin A 1025.61 1042.610305444 1 positive COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C3CO3)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67) WCNJVJCYRBJSLC-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.9046017031674563 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 0.87 458092 8 8 WCNJVJCYRBJSLC <Binary: 256 bytes> 878 <Binary: 256 bytes> 93
9 9 9 CCMSLIB00000001555   [M+H]1+ isolated Hectochlorin 665.115 664.1082780280001 1 positive CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 USXIYWCPCGVOKF-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 0.8307526382049505 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.73 417009 9 9 USXIYWCPCGVOKF <Binary: 256 bytes> 643 <Binary: 256 bytes> 67
10 10 10 CCMSLIB00000001556   [M+Na]1+ isolated Cyclomarin A 1065.6 1042.610305444 1 positive COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C3CO3)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67) WCNJVJCYRBJSLC-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.4407545110454463 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 0.87 459244 10 10 WCNJVJCYRBJSLC <Binary: 256 bytes> 878 <Binary: 256 bytes> 93
11 11 11 CCMSLIB00000001557   [M+H]1+ isolated Halimide B 351.182   1 positive         qtof ESI   GNPS-LIBRARY               200328 11 11          
12 12 12 CCMSLIB00000001558   [M+Na]1+ isolated Hectochlorin 687.0 664.1082780280001 1 positive CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 USXIYWCPCGVOKF-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 141.89659379479903 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.73 420737 12 12 USXIYWCPCGVOKF <Binary: 256 bytes> 643 <Binary: 256 bytes> 67
13 13 13 CCMSLIB00000001559   [M+Na]1+ isolated Halimide B 373.164   1 positive         qtof ESI   GNPS-LIBRARY               227794 13 13          
14 14 14 CCMSLIB00000001560   [M+H]1+ isolated Jamaicamide A 569.0 566.154697412 1 positive COC(=CC(=O)N1C(=O)C=CC1C)CCNC(=O)CCC=CC(C)CCC(=CCl)CCCC#CBr InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32) NAIKIJSSBJHCBL-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 3240.7398086421213 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.57 384585 14 14 NAIKIJSSBJHCBL <Binary: 256 bytes> 362 <Binary: 256 bytes> 72
15 15 15 CCMSLIB00000001561   [M+H]1+ isolated Orellin B 438.152   1 positive         qtof ESI   GNPS-LIBRARY               298144 15 15          
16 16 16 CCMSLIB00000001562   [M+H]1+ isolated Jamaicamide A 591.0 566.154697412 1 positive COC(=CC(=O)N1C(=O)C=CC1C)CCNC(=O)CCC=CC(C)CCC(=CCl)CCCC#CBr InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32) NAIKIJSSBJHCBL-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 42030.36419491651 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.57 393254 16 16 NAIKIJSSBJHCBL <Binary: 256 bytes> 362 <Binary: 256 bytes> 72
17 17 17 CCMSLIB00000001563   [M+H]1+ isolated Exumolide A 730.418 729.4101490999999 1 positive CC(C)CC1OC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47) GWGKNTICBPKKKW-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.7828159322691061 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.01 427691 17 17 GWGKNTICBPKKKW <Binary: 256 bytes> 678 <Binary: 256 bytes> 60
18 18 18 CCMSLIB00000001564   [M+H]1+ isolated Jamaicamide A 567.0 566.154697412 1 positive COC(=CC(=O)N1C(=O)C=CC1C)CCNC(=O)CCC=CC(C)CCC(=CCl)CCCC#CBr InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32) NAIKIJSSBJHCBL-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 285.5896810191866 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.57 383714 18 18 NAIKIJSSBJHCBL <Binary: 256 bytes> 362 <Binary: 256 bytes> 72
19 19 19 CCMSLIB00000001565   [M+Na]1+ isolated Jamaicamide A 589.0 566.154697412 1 positive COC(=CC(=O)N1C(=O)C=CC1C)CCNC(=O)CCC=CC(C)CCC(=CCl)CCCC#CBr InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32) NAIKIJSSBJHCBL-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 244.2864141504671 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.57 392676 19 19 NAIKIJSSBJHCBL <Binary: 256 bytes> 362 <Binary: 256 bytes> 72
20 20 20 CCMSLIB00000001566   [M+Na]1+ isolated Exumolide A 752.399 729.4101490999999 1 positive CC(C)CC1OC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47) GWGKNTICBPKKKW-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.4950369625049744 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.01 431161 20 20 GWGKNTICBPKKKW <Binary: 256 bytes> 678 <Binary: 256 bytes> 60
21 21 21 CCMSLIB00000001567   [M+H]1+ isolated Jamaicamide B 491.0 488.244185344 1 positive C#CCCCC(=CCl)CCC(C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=CC1C)OC InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) KZVHAGNFWJIOMX-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 3573.907286681136 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.36 343700 21 21 KZVHAGNFWJIOMX <Binary: 256 bytes> 353 <Binary: 256 bytes> 70
22 22 22 CCMSLIB00000001568   [M+Na]1+ isolated Halovir B 860.584 837.5939271079999 1 positive CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54) FFCLYSVFZQXUHI-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.9862662296017904 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides -0.12 446409 22 22 FFCLYSVFZQXUHI <Binary: 256 bytes> 556 <Binary: 256 bytes> 72
23 23 23 CCMSLIB00000001569   [M+H]1+ isolated Jamaicamide B 489.0 488.244185344 1 positive C#CCCCC(=CCl)CCC(C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=CC1C)OC InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) KZVHAGNFWJIOMX-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 513.9701360752025 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.36 342425 23 23 KZVHAGNFWJIOMX <Binary: 256 bytes> 353 <Binary: 256 bytes> 70
24 24 24 CCMSLIB00000001570   [M+H]1+ isolated Halovir A 866.633 865.625227236 1 positive CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C InChI=1S/C45H83N7O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(56)51-45(8,9)44(61)52-27-33(54)26-36(52)42(59)49-35(25-30(4)5)41(58)50-39(31(6)7)43(60)48-34(22-23-37(46)55)40(57)47-32(28-53)24-29(2)3/h29-36,39,53-54H,10-28H2,1-9H3,(H2,46,55)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,51,56) GRJSOZDXIUZXEW-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.568734262775058 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides -0.09 447049 24 24 GRJSOZDXIUZXEW <Binary: 256 bytes> 578 <Binary: 256 bytes> 74
25 25 25 CCMSLIB00000001571   [M+Na]1+ isolated Jamaicamide B 511.0 488.244185344 1 positive C#CCCCC(=CCl)CCC(C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=CC1C)OC InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) KZVHAGNFWJIOMX-UHFFFAOYSA-N   ftms ESI   GNPS-LIBRARY 456.55249729105714 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-substituted carboxylic acid imides 1.36 356081 25 25 KZVHAGNFWJIOMX <Binary: 256 bytes> 353 <Binary: 256 bytes> 70
26 26 26 CCMSLIB00000001572   [M+Na]1+ isolated Halovir A 888.615 865.625227236 1 positive CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C InChI=1S/C45H83N7O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(56)51-45(8,9)44(61)52-27-33(54)26-36(52)42(59)49-35(25-30(4)5)41(58)50-39(31(6)7)43(60)48-34(22-23-37(46)55)40(57)47-32(28-53)24-29(2)3/h29-36,39,53-54H,10-28H2,1-9H3,(H2,46,55)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,51,56) GRJSOZDXIUZXEW-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.6174057816641989 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides -0.09 449468 26 26 GRJSOZDXIUZXEW <Binary: 256 bytes> 578 <Binary: 256 bytes> 74
27 27 27 CCMSLIB00000001573   [M+H]1+ isolated Barbamide 463.0 460.054582016 1 positive COC(=CC(=O)N(C)C(Cc1ccccc1)c1nccs1)CC(C)C(Cl)(Cl)Cl InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3 UGNRFJOMRFTXSQ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 4203.66335468808 Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 0.21 321145 27 27 UGNRFJOMRFTXSQ <Binary: 256 bytes> 397 <Binary: 256 bytes> 56
28 28 28 CCMSLIB00000001574   [M+H]1+ isolated Microsporin A 513.308 512.29987038 1 positive CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O InChI=1S/C28H40N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,22-24H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34) DEUCVOIWOGPZGS-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.6583908915224923 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.04 357444 28 28 DEUCVOIWOGPZGS <Binary: 256 bytes> 454 <Binary: 256 bytes> 60
29 29 29 CCMSLIB00000001575   [M+H]1+ isolated Barbamide 461.0 460.054582016 1 positive COC(=CC(=O)N(C)C(Cc1ccccc1)c1nccs1)CC(C)C(Cl)(Cl)Cl InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3 UGNRFJOMRFTXSQ-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 134.14944598011928 Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 0.21 319032 29 29 UGNRFJOMRFTXSQ <Binary: 256 bytes> 397 <Binary: 256 bytes> 56
30 30 30 CCMSLIB00000001576   [M+Na]1+ isolated Microsporin A 535.29 512.29987038 1 positive CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O InChI=1S/C28H40N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,22-24H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34) DEUCVOIWOGPZGS-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.694441399640798 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.04 368948 30 30 DEUCVOIWOGPZGS <Binary: 256 bytes> 454 <Binary: 256 bytes> 60
31 31 31 CCMSLIB00000001577   [M+H]1+ isolated Carmaphycin B 532.0 531.2978217799999 1 positive CCCCCC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)C InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29) ODAZGDXFSFEAAA-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 573.1692174004326 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 0.18 367251 31 31 ODAZGDXFSFEAAA <Binary: 256 bytes> 433 <Binary: 256 bytes> 54
32 32 32 CCMSLIB00000001578   [M+H]1+ isolated unpublished peptide from CNL 643 1068.61   1 positive         qtof ESI   GNPS-LIBRARY               459297 32 32          
33 33 33 CCMSLIB00000001579   [M+H]1+ isolated Tumonoic Acid H 484.0 483.3196027799999 1 positive CCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)C)C(C)C InChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30) XZDDLHQSVWZOPD-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 674.9199947769999 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Depsipeptides 0.67 339351 33 33 XZDDLHQSVWZOPD <Binary: 256 bytes> 394 <Binary: 256 bytes> 49
34 34 34 CCMSLIB00000001580   [M+Na]1+ isolated unpublished peptide from CNL 643 1082.62   1 positive         qtof ESI   GNPS-LIBRARY               459806 34 34          
35 35 35 CCMSLIB00000001581   [M+H]1+ isolated Palmyramide A 672.1 671.3781802760001 1 positive CCCC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C)OC(=O)C1(C)C InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40) QXWOTWUQMDHDCF-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 424.5483733911431 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.62 418226 35 35 QXWOTWUQMDHDCF <Binary: 256 bytes> 649 <Binary: 256 bytes> 73
36 36 36 CCMSLIB00000001582   [M+H]1+ isolated unpublished peptide11M4 990.598   1 positive         qtof ESI   GNPS-LIBRARY               457183 36 36          
37 37 37 CCMSLIB00000001583   [M+H]1+ isolated Tumonoic Acid I 497.9 497.3352528439999 1 positive CCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31) LWUJNFXMOSWRGO-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 888.0076100646324 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Depsipeptides 0.84 348498 37 37 LWUJNFXMOSWRGO <Binary: 256 bytes> 413 <Binary: 256 bytes> 53
38 38 38 CCMSLIB00000001584   [M+H]1+ isolated Glucopiericidin 578.333   1 positive         qtof ESI   GNPS-LIBRARY               388610 38 38          
39 39 39 CCMSLIB00000001585   [M+H]1+ isolated Tumonoic Acid I 498.1 497.3352528439999 1 positive CCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31) LWUJNFXMOSWRGO-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 486.677225493368 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Depsipeptides 0.84 348567 39 39 LWUJNFXMOSWRGO <Binary: 256 bytes> 413 <Binary: 256 bytes> 53
40 40 40 CCMSLIB00000001586   [M+Na]1+ isolated Glucopiericidin 600.314   1 positive         qtof ESI   GNPS-LIBRARY               396928 40 40          
41 41 41 CCMSLIB00000001587   [M+H]1+ isolated Malyngamide K 424.0 423.25402175599993 1 positive CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C1=CCCCC1=O)OC InChI=1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28) MFDHYPQDDSVRFS-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 615.8861860597649 Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclohexenones 1.27 283061 41 41 MFDHYPQDDSVRFS <Binary: 256 bytes> 284 <Binary: 256 bytes> 60
42 42 42 CCMSLIB00000001588   [M+H]1+ isolated unpublished ME5.F6 566.428   1 positive         qtof ESI   GNPS-LIBRARY               383405 42 42          
43 43 43 CCMSLIB00000001589   [M+H]1+ isolated Malyngamide_J 607.9 607.3720322759998 1 positive C=C(CCNC(=O)CCC=CCC(CCCCCCC)OC)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35) UZMVEOVJASEKLP-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 787.8508421062667 Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 2.03 399667 43 43 UZMVEOVJASEKLP <Binary: 256 bytes> 571 <Binary: 256 bytes> 83
44 44 44 CCMSLIB00000001590   [M+H]1+ isolated Microsporin B 515.322 514.315520444 1 positive CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34) ZRWKFXOGNFQPMY-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.5500969525573645 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.13 358433 44 44 ZRWKFXOGNFQPMY <Binary: 256 bytes> 458 <Binary: 256 bytes> 61
45 45 45 CCMSLIB00000001591   [M+H]1+ isolated Malyngamide J 608.0 607.3720322759998 1 positive C=C(CCNC(=O)CCC=CCC(CCCCCCC)OC)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35) UZMVEOVJASEKLP-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 623.4797038996338 Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 2.03 399668 45 45 UZMVEOVJASEKLP <Binary: 256 bytes> 571 <Binary: 256 bytes> 83
46 46 46 CCMSLIB00000001592   [M+Na]1+ isolated Microsporin B 537.304 514.315520444 1 positive CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34) ZRWKFXOGNFQPMY-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.3829176265291234 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.13 369825 46 46 ZRWKFXOGNFQPMY <Binary: 256 bytes> 458 <Binary: 256 bytes> 61
47 47 47 CCMSLIB00000001593   [M+H]1+ isolated Malyngamide C acetate 498.0   1 positive           ESI   GNPS-LIBRARY               348502 47 47          
48 48 48 CCMSLIB00000001594   [M+H]1+ isolated Microsporin C 584.285   1 positive         qtof ESI   GNPS-LIBRARY               390873 48 48          
49 49 49 CCMSLIB00000001595   [M+H]1+ isolated Carmabin A 687.1 703.430884544 1 positive C#CCCCCC(C)CC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(C)C(=O)N(C)C(C)C(=O)N(C)C(Cc1ccc(OC)cc1)C(N)=O InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47) BRWIYXLUWTZWGU-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 24612.754086214976 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 0.45 420743 49 49 BRWIYXLUWTZWGU <Binary: 256 bytes> 526 <Binary: 256 bytes> 69
50 50 50 CCMSLIB00000001596   [M+Na]1+ isolated Microsporin C 606.267   1 positive         qtof ESI   GNPS-LIBRARY               399259 50 50          
51 51 51 CCMSLIB00000001597   [M+H]1+ isolated Stypoldione 427.0 426.277009696 1 positive CC1=C2OC3(C=C2C(=O)C(=O)C1)C(C)CCC1C2(C)CCC(O)C(C)(C)C2CCC13C InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h14,16,19-21,29H,7-13H2,1-6H3 DQXVZKNDVNCDQE-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 665.3361242206831 Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Sesterterpenoids 2.4 285941 51 51 DQXVZKNDVNCDQE <Binary: 256 bytes> 852 <Binary: 256 bytes> 52
52 52 52 CCMSLIB00000001598   [M+H]1+ isolated Halovir C 850.636 849.6303126160001 1 positive CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C InChI=1S/C45H83N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-23-38(55)51-45(8,9)44(60)52-26-21-22-36(52)42(58)49-35(28-31(4)5)41(57)50-39(32(6)7)43(59)48-34(24-25-37(46)54)40(56)47-33(29-53)27-30(2)3/h30-36,39,53H,10-29H2,1-9H3,(H2,46,54)(H,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,55) VCAGNEUDNVLWPT-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.871674159245896 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides -0.24 445458 52 52 VCAGNEUDNVLWPT <Binary: 256 bytes> 551 <Binary: 256 bytes> 73
53 53 53 CCMSLIB00000001599   [M+H]1+ isolated Stypoltrione 424.9   1 positive           ESI   GNPS-LIBRARY               283774 53 53          
54 54 54 CCMSLIB00000001600   [M+H]1+ isolated Oxepinamide A 348.155 347.148120772 1 positive CCC(C)C1(O)NC(=O)C(C)n2c1nc1c(c2=O)C=C(OC)C=CO1 InChI=1S/C17H21N3O5/c1-5-9(2)17(23)16-18-14-12(8-11(24-4)6-7-25-14)15(22)20(16)10(3)13(21)19-17/h6-10,23H,5H2,1-4H3,(H,19,21) LNZVLFKJDOYTAA-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.1464024429357187 Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 1.08 196600 54 54 LNZVLFKJDOYTAA <Binary: 256 bytes> 641 <Binary: 256 bytes> 55
55 55 55 CCMSLIB00000001601   [M+H]1+ isolated Apratoxin A 840.0 839.486685168 1 positive CCC(C)C1C(=O)N2CCCC2C(=O)OC(C(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)CC(C)C(=O)N=C(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,26-30,32,35-38,51H,13-15,20-25H2,1-12H3 FEBXPWGNMBVKHP-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 587.7075734800896 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.86 444229 55 55 FEBXPWGNMBVKHP <Binary: 256 bytes> 798 <Binary: 256 bytes> 96
56 56 56 CCMSLIB00000001602   [M+H]1+ isolated Thalassospiramide B 1062.61 1061.604885716 1 positive CCCCCCC=CCC(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(CO)C(O)CC(=O)NC(C(=O)NC1CCC(=O)N=C(C(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C InChI=1S/C56H83N7O13/c1-9-10-11-12-13-14-18-21-46(68)58-41(28-37-19-16-15-17-20-37)44(66)30-48(70)62-51(35(4)5)54(73)59-42(32-64)45(67)31-49(71)61-50(34(2)3)53(72)57-39-24-27-47(69)60-52(36(6)7)55(74)63(8)43(56(75)76-33-39)29-38-22-25-40(65)26-23-38/h14-20,22-23,25-26,34-36,39,41-45,50-51,64-67H,9-13,21,24,27-33H2,1-8H3,(H,57,72)(H,58,68)(H,59,73)(H,61,71)(H,62,70) LTSUOBBLDXXDGS-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.039423664647851 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 0.54 459114 56 56 LTSUOBBLDXXDGS <Binary: 256 bytes> 734 <Binary: 256 bytes> 101
57 57 57 CCMSLIB00000001603   [M+Na]1+ isolated Apratoxin A 862.0 839.486685168 1 positive CCC(C)C1C(=O)N2CCCC2C(=O)OC(C(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)CC(C)C(=O)N=C(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,26-30,32,35-38,51H,13-15,20-25H2,1-12H3 FEBXPWGNMBVKHP-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 551.7938663329949 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.86 446565 57 57 FEBXPWGNMBVKHP <Binary: 256 bytes> 798 <Binary: 256 bytes> 96
58 58 58 CCMSLIB00000001604   [M+H]1+ isolated Thalassospiramide B 1084.59 1061.604885716 1 positive CCCCCCC=CCC(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(CO)C(O)CC(=O)NC(C(=O)NC1CCC(=O)N=C(C(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C InChI=1S/C56H83N7O13/c1-9-10-11-12-13-14-18-21-46(68)58-41(28-37-19-16-15-17-20-37)44(66)30-48(70)62-51(35(4)5)54(73)59-42(32-64)45(67)31-49(71)61-50(34(2)3)53(72)57-39-24-27-47(69)60-52(36(6)7)55(74)63(8)43(56(75)76-33-39)29-38-22-25-40(65)26-23-38/h14-20,22-23,25-26,34-36,39,41-45,50-51,64-67H,9-13,21,24,27-33H2,1-8H3,(H,57,72)(H,58,68)(H,59,73)(H,61,71)(H,62,70) LTSUOBBLDXXDGS-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 20682.8357172317 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 0.54 459839 58 58 LTSUOBBLDXXDGS <Binary: 256 bytes> 734 <Binary: 256 bytes> 101
59 59 59 CCMSLIB00000001605   [M+H]1+ isolated Apratoxin B 826.0 825.4710351040001 1 positive CCC(C)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccc(OC)cc2)=NC(=O)C(C)CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)(C)C)OC(=O)C2CCCN2C1=O InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,25-29,31,34-37,50H,12-14,19-24H2,1-11H3,(H,47,52) SGICJVIWOBUOOI-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 578.7382389204896 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.97 442341 59 59 SGICJVIWOBUOOI <Binary: 256 bytes> 780 <Binary: 256 bytes> 98
60 60 60 CCMSLIB00000001606   [M+H]1+ isolated Emericellamide A 610.416 609.4101491 1 positive CCCCCCC(C)C1OC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C1C InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37) QURRTAYEASAREY-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.339739224201534 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.84 400768 60 60 QURRTAYEASAREY <Binary: 256 bytes> 478 <Binary: 256 bytes> 59
61 61 61 CCMSLIB00000001607   [M+Na]1+ isolated Emericellamide A 632.398 609.4101491 1 positive CCCCCCC(C)C1OC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C1C InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37) QURRTAYEASAREY-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.1702512048284546 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.84 408572 61 61 QURRTAYEASAREY <Binary: 256 bytes> 478 <Binary: 256 bytes> 59
62 62 62 CCMSLIB00000001608   [M+Na]1+ isolated Apratoxin B 848.0 825.4710351040001 1 positive CCC(C)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccc(OC)cc2)=NC(=O)C(C)CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)(C)C)OC(=O)C2CCCN2C1=O InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,25-29,31,34-37,50H,12-14,19-24H2,1-11H3,(H,47,52) SGICJVIWOBUOOI-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 542.4636538930569 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.97 445169 62 62 SGICJVIWOBUOOI <Binary: 256 bytes> 780 <Binary: 256 bytes> 98
63 63 63 CCMSLIB00000001609   [M+H]1+ isolated Cyanosporaside B 440.088 417.0979150399999 1 positive CC1OC(OC23C(=Cc4c(Cl)cc(CC#N)cc42)C=CC3O)C(=O)C(O)C1(C)O InChI=1S/C21H20ClNO6/c1-10-20(2,27)18(26)17(25)19(28-10)29-21-12(3-4-16(21)24)9-13-14(21)7-11(5-6-23)8-15(13)22/h3-4,7-10,16,18-19,24,26-27H,5H2,1-2H3 ULXZDYCUENKUCJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 52577.22069504858 Organic compounds Benzenoids Indenes and isoindenes   Indenes and isoindenes 1.43 299607 63 63 ULXZDYCUENKUCJ <Binary: 256 bytes> 670 <Binary: 256 bytes> 60
64 64 64 CCMSLIB00000001610   [M+Na]1+ isolated hydrated Cyanosporaside B 458.098   1 positive         qtof ESI   GNPS-LIBRARY               316932 64 64          
65 65 65 CCMSLIB00000001611   [M+H]1+ isolated Salinisporazine A 398.244   1 positive         qtof ESI   GNPS-LIBRARY               257308 65 65          
66 66 66 CCMSLIB00000001612   [M+Na]1+ isolated Salinisporazine A 420.226   1 positive         qtof ESI   GNPS-LIBRARY               279884 66 66          
67 67 67 CCMSLIB00000001613   [M+H]1+ isolated Cyclomarin D 995.598 1012.59974076 1 positive C=CC(C)(C)n1cc(C(O)C2NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(OC)c3ccccc3)NC(=O)C(C)NC(=O)C(CC(C)CO)NC2=O)c2ccccc21 InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66) AHDUXXXZGSWYHF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 17767.261519139476 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.07 457379 67 67 AHDUXXXZGSWYHF <Binary: 256 bytes> 844 <Binary: 256 bytes> 94
68 68 68 CCMSLIB00000001614   [M+H]1+ isolated Cyclomarin D 1035.59 1012.59974076 1 positive C=CC(C)(C)n1cc(C(O)C2NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(OC)c3ccccc3)NC(=O)C(C)NC(=O)C(CC(C)CO)NC2=O)c2ccccc21 InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66) AHDUXXXZGSWYHF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 21687.871654417057 Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 1.07 458382 68 68 AHDUXXXZGSWYHF <Binary: 256 bytes> 844 <Binary: 256 bytes> 94
69 69 69 CCMSLIB00000001615   [M+H]1+ isolated Pacificanone A 323.258 322.250794948 1 positive CCC1CC(C)C(O)(C=CC(C)=CC(C)C(O)CC)C(C)C1=O InChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3 JSPPQWVTDRBUIB-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.2244135760268885 Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 2.06 154901 69 69 JSPPQWVTDRBUIB <Binary: 256 bytes> 342 <Binary: 256 bytes> 45
70 70 70 CCMSLIB00000001616   [M+Na]1+ isolated Pacificanone A 345.24 322.250794948 1 positive CCC1CC(C)C(O)(C=CC(C)=CC(C)C(O)CC)C(C)C1=O InChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3 JSPPQWVTDRBUIB-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.0486368881201148 Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 2.06 193122 70 70 JSPPQWVTDRBUIB <Binary: 256 bytes> 342 <Binary: 256 bytes> 45
71 71 71 CCMSLIB00000001617   [M+H]1+ isolated Piperazimycin A 727.32 726.310367384 1 positive CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46) OHBCWVJHZZYAHJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 3.237978916502562 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.94 427184 71 71 OHBCWVJHZZYAHJ <Binary: 256 bytes> 714 <Binary: 256 bytes> 72
72 72 72 CCMSLIB00000001618   [M+Na]1+ isolated Piperazimycin A 749.288 726.310367384 1 positive CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46) OHBCWVJHZZYAHJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 15.46672234565194 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.94 430757 72 72 OHBCWVJHZZYAHJ <Binary: 256 bytes> 714 <Binary: 256 bytes> 72
73 73 73 CCMSLIB00000001619   [M+H]1+ isolated Actinoquinolone A 404.131   1 positive         qtof ESI   GNPS-LIBRARY               263243 73 73          
74 74 74 CCMSLIB00000001620   [M+Na]1+ isolated Actinoquinolone A 426.202   1 positive         qtof ESI   GNPS-LIBRARY               285149 74 74          
75 75 75 CCMSLIB00000001621   [M+H]1+ isolated Desferrioxamine E 601.358 600.348277116 1 positive O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36) NHKCCADZVLTPPO-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 4.062500248867478 Organic compounds Phenylpropanoids and polyketides Macrolactams   Macrolactams 0.12 397597 75 75 NHKCCADZVLTPPO <Binary: 256 bytes> 351 <Binary: 256 bytes> 26
76 76 76 CCMSLIB00000001622   [M+Na]1+ isolated Desferrioxamine E 623.339 600.348277116 1 positive O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36) NHKCCADZVLTPPO-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.4044104469992105 Organic compounds Phenylpropanoids and polyketides Macrolactams   Macrolactams 0.12 405304 76 76 NHKCCADZVLTPPO <Binary: 256 bytes> 351 <Binary: 256 bytes> 26
77 77 77 CCMSLIB00000001623   [M+H]1+ isolated Marineosin A 410.282 409.27292736 1 positive COC1CC(c2ccc[nH]2)=NC12OC(C)CC1CCCCCCCc3ccc([nH]3)C12 InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3 JPTGQNMDWMSVSF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 4.37609316742372 Organic compounds Organoheterocyclic compounds Oxanes   Oxanes 0.51 269445 77 77 JPTGQNMDWMSVSF <Binary: 256 bytes> 700 <Binary: 256 bytes> 60
78 78 78 CCMSLIB00000001624   [M+Na]1+ isolated Marineosin A 432.264 409.27292736 1 positive COC1CC(c2ccc[nH]2)=NC12OC(C)CC1CCCCCCCc3ccc([nH]3)C12 InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3 JPTGQNMDWMSVSF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 4.282532035329737 Organic compounds Organoheterocyclic compounds Oxanes   Oxanes 0.51 291431 78 78 JPTGQNMDWMSVSF <Binary: 256 bytes> 700 <Binary: 256 bytes> 60
79 79 79 CCMSLIB00000001625   [M+H]1+ isolated Marineosin B 410.282 409.27292736 1 positive COC1CC(c2ccc[nH]2)=NC12OC(C)CC1CCCCCCCc3ccc([nH]3)C12 InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3 JPTGQNMDWMSVSF-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 4.37609316742372 Organic compounds Organoheterocyclic compounds Oxanes   Oxanes 0.51 269446 79 79 JPTGQNMDWMSVSF <Binary: 256 bytes> 700 <Binary: 256 bytes> 60
80 80 80 CCMSLIB00000001626   [M+2Na]2+ isolated Lyngbyabellin A 736.0 690.17154698 2 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 999592.5132380188 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 464931 80 80 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
81 81 81 CCMSLIB00000001627   [M+H]1+ isolated Sagitol B (Putative Analogue) 419.155   1 positive         qtof ESI   GNPS-LIBRARY               279360 81 81          
82 82 82 CCMSLIB00000001628   [M+H]1+ isolated Lyngbyabellin A 738.0 690.17154698 1 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 67741.0502984344 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 428751 82 82 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
83 83 83 CCMSLIB00000001629   [M+Na]1+ isolated Sagitol B (Putative Analogue) 441.137   1 positive         qtof ESI   GNPS-LIBRARY               301025 83 83          
84 84 84 CCMSLIB00000001630   [M+H]1+ isolated Lyngbyabellin A 693.0 690.17154698 1 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2634.888694871331 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 421779 84 84 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
85 85 85 CCMSLIB00000001631   [M+H]1+ isolated Etamycin 879.461 878.453804804 1 positive CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57) SATIISJKSAELDC-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.0971530195405934 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.59 448548 85 85 SATIISJKSAELDC <Binary: 256 bytes> 807 <Binary: 256 bytes> 94
86 86 86 CCMSLIB00000001632   [M+H]1+ isolated Lyngbyabellin A 715.0 690.17154698 1 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 34464.56770105772 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 425122 86 86 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
87 87 87 CCMSLIB00000001633   [M+Na]1+ isolated Etamycin 901.443 878.453804804 1 positive CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57) SATIISJKSAELDC-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.0329363021474038 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 0.59 450601 87 87 SATIISJKSAELDC <Binary: 256 bytes> 807 <Binary: 256 bytes> 94
88 88 88 CCMSLIB00000001634   [M+H]1+ isolated Lyngbyabellin A 691.0 690.17154698 1 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 258.7184875092499 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 421498 88 88 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
89 89 89 CCMSLIB00000001635   [M+H]1+ isolated Rifamycin W 656.306 655.2992612600001 1 positive C=C1C=C(CO)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)=CC=CC(C)C(=O)Nc2cc(O)c3c(c(O)c(C)c(O)c3c2O)C1=O InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,15,17-19,27,29-31,37-39,41-46H,3,13H2,1-2,4-7H3,(H,36,47) PJJBEUPFNRRJRL-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.8256760605066484 Organic compounds Phenylpropanoids and polyketides Macrolactams   Macrolactams 1.62 415023 89 89 PJJBEUPFNRRJRL <Binary: 256 bytes> 757 <Binary: 256 bytes> 65
90 90 90 CCMSLIB00000001636   [M+Na]1+ isolated Lyngbyabellin A 713.0 690.17154698 1 positive CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) VJSNPXXBMRWPEJ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 225.42601176738003 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.89 424902 90 90 VJSNPXXBMRWPEJ <Binary: 256 bytes> 680 <Binary: 256 bytes> 74
91 91 91 CCMSLIB00000001637   [M+Na]1+ isolated Rifamycin W 678.29 655.2992612600001 1 positive C=C1C=C(CO)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)=CC=CC(C)C(=O)Nc2cc(O)c3c(c(O)c(C)c(O)c3c2O)C1=O InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,15,17-19,27,29-31,37-39,41-46H,3,13H2,1-2,4-7H3,(H,36,47) PJJBEUPFNRRJRL-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 2.2318755673868336 Organic compounds Phenylpropanoids and polyketides Macrolactams   Macrolactams 1.62 419086 91 91 PJJBEUPFNRRJRL <Binary: 256 bytes> 757 <Binary: 256 bytes> 65
92 92 92 CCMSLIB00000001638   [M+H]1+ isolated Antanapeptin A 737.4 736.44111488 1 positive C#CCCCC1OC(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1C InChI=1S/C41H60N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46) HEWGADDUUGVTPF-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 65.62408769072962 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.42 428727 92 92 HEWGADDUUGVTPF <Binary: 256 bytes> 661 <Binary: 256 bytes> 82
93 93 93 CCMSLIB00000001639   [M+H]1+ isolated 8-Desoxyrifamycin W 640.312   1 positive         qtof ESI   GNPS-LIBRARY               411119 93 93          
94 94 94 CCMSLIB00000001640   [M+Na]1+ isolated Antanapeptin A 759.23 736.44111488 1 positive C#CCCCC1OC(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1C InChI=1S/C41H60N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46) HEWGADDUUGVTPF-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 263.8011886153219 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.42 432045 94 94 HEWGADDUUGVTPF <Binary: 256 bytes> 661 <Binary: 256 bytes> 82
95 95 95 CCMSLIB00000001641   [M+H]1+ isolated Saliniketal A 396.274 395.267173284 1 positive CC(=CC=CC(C)C(N)=O)C(O)C(C)C(O)C(C)C1OC2(C)CCC(O2)C1C InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,13-20,24-25H,10-11H2,1-6H3,(H2,23,26) ZCCRXBYKWLDBSD-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 1.139714655353392 Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 2.57 255325 95 95 ZCCRXBYKWLDBSD <Binary: 256 bytes> 441 <Binary: 256 bytes> 52
96 96 96 CCMSLIB00000001642   [M+H]1+ isolated Antanapeptin B 739.21 738.456764944 1 positive C=CCCCC1OC(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1C InChI=1S/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46) LZACOZXZESEOFK-UHFFFAOYSA-N   ion trap ESI   GNPS-LIBRARY 343.5521229319907 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.54 428910 96 96 LZACOZXZESEOFK <Binary: 256 bytes> 660 <Binary: 256 bytes> 82
97 97 97 CCMSLIB00000001643   [M+Na]1+ isolated Saliniketal A 418.256 395.267173284 1 positive CC(=CC=CC(C)C(N)=O)C(O)C(C)C(O)C(C)C1OC2(C)CCC(O2)C1C InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,13-20,24-25H,10-11H2,1-6H3,(H2,23,26) ZCCRXBYKWLDBSD-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.9465191781897504 Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 2.57 278022 97 97 ZCCRXBYKWLDBSD <Binary: 256 bytes> 441 <Binary: 256 bytes> 52
98 98 98 CCMSLIB00000001644   [M+H]1+ isolated Dolastatin_10 785.23 784.492104896 1 positive CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51) OFDNQWIFNXBECV-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 342.9457005464546 Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 0.32 435775 98 98 OFDNQWIFNXBECV <Binary: 256 bytes> 630 <Binary: 256 bytes> 89
99 99 99 CCMSLIB00000001645   [M+H]1+ isolated Enterocin 445.113 444.1056468399999 1 positive COc1cc(C2C3(O)C(O)C4CC2(O)C(O)(C(=O)O4)C3C(=O)c2ccccc2)oc(=O)c1 InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3 CTBBEXWJRAPJIZ-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 0.1637919179349871 Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.32 304143 99 99 CTBBEXWJRAPJIZ <Binary: 256 bytes> 776 <Binary: 256 bytes> 56
100 100 100 CCMSLIB00000001646   [M+H]1+ isolated Dolastatin_12 969.29 968.59465538 1 positive CCC(C)C1OC(=O)C(C)C(CC)NC(=O)C(C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C(CC(C)C)N(C)C(=O)CNC1=O InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62) MLDFWFKDAWCBSV-UHFFFAOYSA-N   qtof ESI   GNPS-LIBRARY 321.7155499713646 Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Cyclic depsipeptides 1.15 455758 100 100 MLDFWFKDAWCBSV <Binary: 256 bytes> 799 <Binary: 256 bytes> 85

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CREATE TABLE "library_table" (
"scan" INTEGER,
  "spectrum_id" TEXT,
  "collision_energy" REAL,
  "Adduct" TEXT,
  "Compound_Source" TEXT,
  "Compound_Name" TEXT,
  "Precursor_MZ" REAL,
  "ExactMass" REAL,
  "Charge" INTEGER,
  "Ion_Mode" TEXT,
  "Smiles" TEXT,
  "INCHI" TEXT,
  "InChIKey_smiles" TEXT,
  "msManufacturer" TEXT,
  "msMassAnalyzer" TEXT,
  "msIonisation" TEXT,
  "msDissociationMethod" TEXT,
  "GNPS_library_membership" TEXT,
  "ppmBetweenExpAndThMass" REAL,
  "classyfire_kingdom" TEXT,
  "classyfire_superclass" TEXT,
  "classyfire_class" TEXT,
  "classyfire_subclass" TEXT,
  "classyfire_direct_parent" TEXT,
  "np_classifier_nplikeness" REAL,
  "falcon_cluster" INTEGER,
  "spectrum_id_int" INTEGER,
  "representative_spectrum_int" INTEGER,
  "InChIKey_smiles_firstBlock" TEXT
, fp_pattern BLOB, fp_popcnt INTEGER, fp_morgan BLOB, fp_morgan_popcnt INTEGER);
CREATE INDEX idx_lt__spectrum_id_int ON library_table(spectrum_id_int);
CREATE INDEX idx_lt__spectrum_id ON library_table(spectrum_id);
CREATE INDEX idx_lt__representative_spectrum_int ON library_table(representative_spectrum_int);