ACCESSION: MSBNK-AAFC-AC000728
RECORD_TITLE: Surfactin C; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-000i-9200000000-ec71aa932a61e69a06d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  102.0557 C4H8N1O2+ 7.33
  130.0504 C5H8N1O3+ 4.14
  154.1594 C10H20N1+ 2.31
  170.118 C9H16N1O2+ 2.59
  183.1136 C9H15N2O2+ 4.35
  199.1812 C11H23N2O1+ 3.5
  201.1239 C9H17N2O3+ 2.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0817 1780770.875 130
  84.0453 3937964.75 289
  86.0973 13576374.0 999
  102.055 2750924.25 201
  130.0499 450602.15625 32
  154.159 1291516.875 94
  170.1176 692865.6875 50
  183.1128 487189.21875 34
  199.1805 639403.0625 46
  201.1234 1126351.625 81
//