ACCESSION: MSBNK-AAFC-AC000736
RECORD_TITLE: Surfactin B; 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$NAME: Surfactin B
CH$NAME: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-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: C52H91N7O13
CH$EXACT_MASS: 1021.66749
CH$SMILES: CC(C)CCCCCCCC[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$IUPAC: InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
CH$LINK: INCHIKEY
DDULCZLFAKVKJB-JIXKVBNCSA-N
CH$LINK: PUBCHEM
CID:46226665
CH$LINK: CHEMSPIDER
28533731
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$CHROMATOGRAPHY: RETENTION_TIME 4.88
AC$CHROMATOGRAPHY: NAPS_RTI 1890
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 86.0972
MS$FOCUSED_ION: PRECURSOR_M/Z 1022.6742
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$SPLASH: splash10-000i-9542000000-c213e147167e7caef4e6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
84.0452 C4H6N1O1+ 9.64
86.0972 C5H12N1+ 8.87
102.0556 C4H8N1O2+ 6.35
130.0503 C5H8N1O3+ 3.37
132.1023 C6H14N1O2+ 2.97
154.1593 C10H20N1+ 1.66
170.1179 C9H16N1O2+ 2.0
183.1133 C9H15N2O2+ 2.71
185.1652 C10H21N2O1+ 1.89
199.181 C11H23N2O1+ 2.5
201.1238 C9H17N2O3+ 2.16
209.1904 C14H25O1+ 1.85
213.1602 C11H21N2O2+ 2.06
215.1032 C9H15N2O4+ 2.68
226.217 C14H28N1O1+ 1.94
227.1758 C12H23N2O2+ 1.71
229.1188 C10H17N2O4+ 2.29
267.2437 C16H31N2O1+ 2.21
283.202 C15H27N2O3+ 1.32
310.2385 C18H32N1O3+ 2.62
328.1883 C17H28O6+ 0.79
328.2484 C18H34N1O4+ 0.46
338.2332 C19H32N1O4+ 1.79
356.2438 C19H34N1O5+ 1.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
72.0817 781712.5625 105
84.0444 1543320.0 209
86.0964 7328555.5 999
102.055 1289715.625 174
130.0499 468694.90625 62
132.1019 299354.0625 39
154.159 479035.9375 64
170.1176 398689.875 53
183.1128 411639.34375 55
185.1648 532284.1875 71
199.1805 1727921.0 234
201.1234 1378769.25 187
209.19 473902.4375 63
213.1598 270940.09375 35
215.1026 245943.71875 32
226.2166 492309.03125 66
227.1754 873809.25 118
229.1183 422030.65625 56
267.2431 286873.90625 38
283.2016 289153.09375 38
310.2377 337684.09375 45
328.188 281601.28125 37
328.2482 316424.75 42
338.2326 575702.4375 77
356.2432 649360.8125 87
//
