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MassBank Record: MSBNK-AAFC-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)

ACCESSION: MSBNK-AAFC-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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