MassBank Record: AC000727



 Surfactin C; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000727
RECORD_TITLE: Surfactin C; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Tim McDowell, Brian Weselowski, Ze-Chun Yuan, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Surfactin C CH$NAME: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid CH$COMPOUND_CLASS: Natural Product; Bacterial metabolite CH$FORMULA: C53H93N7O13 CH$EXACT_MASS: 1035.68314 CH$SMILES: CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O CH$IUPAC: InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 CH$LINK: INCHIKEY NJGWOFRZMQRKHT-WGVNQGGSSA-N CH$LINK: CAS 24730-31-2 CH$LINK: PUBCHEM CID:443592 CH$LINK: CHEMSPIDER 391754 CH$LINK: COMPTOX DTXSID20893274
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 5.05 AC$CHROMATOGRAPHY: NAPS_RTI 1968 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 86.0973 MS$FOCUSED_ION: PRECURSOR_M/Z 1036.6899 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-000i-9542000000-9480ecd099ad5530f40b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 102.0557 C4H8N1O2+ 7.33 130.0504 C5H8N1O3+ 4.14 132.1024 C6H14N1O2+ 3.72 154.1595 C10H20N1+ 2.96 170.118 C9H16N1O2+ 2.59 183.1134 C9H15N2O2+ 3.25 185.1655 C10H21N2O1+ 3.51 199.1811 C11H23N2O1+ 3.0 201.124 C9H17N2O3+ 3.15 213.1605 C11H21N2O2+ 3.47 215.1033 C10H11N6+ -3.07 227.1761 C12H23N2O2+ 3.03 229.1189 C10H17N2O4+ 2.72 240.2328 C15H30N1O1+ 2.44 255.1711 C13H23N2O3+ 3.05 267.244 C16H31N2O1+ 3.33 283.2025 C15H27N2O3+ 3.09 324.2541 C19H34N1O3+ 2.35 328.1874 C16H22N7O1+ -1.91 342.2646 C20H32N5+ -1.86 352.2494 C21H30N5+ -0.52 370.2598 C21H32N5O1+ -0.93 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 72.0817 1684216.25 107 84.0453 3343506.5 214 86.0973 15498415.0 999 102.055 2641364.0 169 130.0499 1063846.0 67 132.1019 650828.75 40 154.159 844981.4375 53 170.1176 870755.25 55 183.1128 956531.8125 60 185.1648 1115214.75 70 199.1805 3936926.5 253 201.1234 3212243.25 206 213.1598 634968.9375 39 215.104 558349.8125 35 227.1754 1920980.25 122 229.1183 1091538.875 69 240.2322 1142382.625 72 255.1703 547817.125 34 267.2431 549801.1875 34 283.2016 649452.5625 40 324.2533 632286.25 39 328.188 710966.3125 44 342.2652 661269.0 41 352.2496 1319812.875 84 370.2601 1348284.625 85 //

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