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MassBank Record: MSBNK-AAFC-AC000739

Surfactin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000739
RECORD_TITLE: Surfactin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 391.2691
MS$FOCUSED_ION: PRECURSOR_M/Z 1044.6562
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-000x-0009422310-4d3e1c4da6b365944f5d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  267.1693 C12H21N5O2+ 1.24
  320.2319 C16H28N6O1+ -0.04
  347.2426 C17H29N7O1+ -0.6
  348.2265 C17H28N6O2+ -0.92
  360.2155 C19H28N4O3+ -0.26
  365.2536 C19H36N1O4Na1+ -0.19
  366.2372 C17H30N6O3+ -0.5
  368.1798 C15H24N6O5+ -1.22
  375.2742 C20H39O6+ 0.19
  391.2691 C20H39O7+ 0.16
  445.3047 C24H39N5O3+ -0.11
  463.254 C23H38N1O7Na1+ -0.11
  481.2647 C23H40N1O8Na1+ 0.18
  558.3896 C18H57N5O12Na1+ 0.04
  585.3985 C30H55N3O8+ 0.22
  594.3488 C29H51N2O9Na1+ 0.2
  604.4 C39H53N2O2Na1+ 0.06
  657.4578 C23H66N6O13Na1+ -0.29
  684.4691 C52H60+ 0.13
  702.4813 C40H66N2O8+ -0.13
  703.4637 C38H63N4O8+ -0.5
  707.4331 C49H57N1O3+ -0.33
  712.4987 C38H67N5O6Na1+ 0.45
  728.4953 C40H66N5O7+ -0.54
  800.4797 C42H69N2O11Na1+ 0.41
  818.4905 C42H68N5O11+ -0.59
  931.5735 C48H82N3O13Na1+ -0.53
  1044.6599 C52H91N7O13Na1+ 3.05
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  267.169 248102.875 115
  320.2319 1070177.75 501
  347.2428 129597.28125 59
  348.2268 174333.21875 80
  360.2156 229696.640625 106
  365.2537 584774.6875 273
  366.2374 209493.765625 97
  368.1802 194706.765625 90
  375.2741 272747.21875 127
  391.269 2128886.5 999
  445.3047 109542.3125 50
  463.2541 667994.8125 312
  481.2646 1593851.125 747
  558.3896 343930.28125 160
  585.3984 73027.8203125 33
  594.3487 780323.125 365
  604.4 113891.6015625 52
  657.458 978319.6875 458
  684.469 123374.1875 56
  702.4814 164229.734375 76
  703.4641 155320.875 71
  707.4333 285476.75 133
  712.4984 99902.1328125 45
  728.4957 1055070.75 494
  800.4794 263403.09375 122
  818.491 616763.8125 288
  931.574 233262.015625 108
  1044.6567 95604.59375 43
//

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