ACCESSION: MSBNK-AAFC-AC000737
RECORD_TITLE: Surfactin B; 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$NAME: Surfactin B
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 4.88
AC$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$SPLASH: splash10-000i-9300000000-a0aa34db4f042ea52790
PK$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
154.1594 C10H20N1+ 2.31
156.1022 C8H14N1O2+ 1.87
170.118 C9H16N1O2+ 2.59
183.1134 C9H15N2O2+ 3.25
185.1654 C10H21N2O1+ 2.97
199.1811 C11H23N2O1+ 3.0
201.1239 C9H17N2O3+ 2.66
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
72.0817 1008079.5 132
84.0444 2059678.875 271
86.0964 7555454.5 999
102.055 1554442.875 204
130.0499 247137.015625 31
154.159 610963.875 79
156.1019 250655.1875 32
170.1176 406921.15625 52
183.1128 258952.421875 33
185.1648 246395.984375 31
199.1805 328456.90625 42
201.1234 641606.0 83
//
