ACCESSION: MSBNK-AAFC-AC000482
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Fumonisin B2
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉NO₁₄
CH$EXACT_MASS: 705.39354
CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
CH$LINK: INCHIKEY UXDPXZQHTDAXOZ-STOIETHLSA-N
CH$LINK: CAS 116355-84-1
CH$LINK: PUBCHEM CID:2733489
CH$LINK: CHEMSPIDER 2015284
CH$LINK: COMPTOX DTXSID80891857

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 30(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$CHROMATOGRAPHY: RETENTION_TIME 2.88
AC$CHROMATOGRAPHY: NAPS_RTI 794
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 336.3243
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4003
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$SPLASH: splash10-00kr-4209000000-77114f5ad2cfc074d3c3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  70.0656 C4H8N1+ 6.68
  74.0604 C3H8N1O1+ 4.83
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  85.1014 C6H13+ 2.44
  95.0856 C7H11+ 0.63
  97.1012 C7H13+ 0.08
  107.0854 C8H11+ -1.31
  109.1011 C8H13+ -0.84
  111.1166 C8H15+ -2.2
  121.1008 C9H13+ -3.24
  123.1164 C9H15+ -3.61
  135.1162 C10H15+ -4.77
  149.1317 C11H17+ -5.34
  159.028 C6H7O5+ -4.94
  238.2153 C15H28N1O1+ -5.3
  318.314 C19H42O3+ 3.53
  336.3243 C19H44O4+ 2.56
  354.3349 C19H46O5+ 2.54
  494.3451 C25H50O9+ 0.32
  512.356 C25H52O10+ 0.96
  688.3867 C34H58N1O13+ -5.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0699 7588360.5 126
  70.0651 3123135.5 51
  74.06 17175986.0 287
  81.0699 6382572.0 106
  83.0855 3626355.75 59
  85.1012 2646444.0 43
  95.0855 8235502.0 137
  97.1012 3437127.0 56
  107.0855 2397435.25 39
  109.1012 6007633.0 99
  111.1168 2923962.25 48
  121.1012 2682608.5 43
  123.1168 3777773.25 62
  135.1168 3088412.0 50
  149.1325 3002323.75 49
  159.0288 9017998.0 150
  238.2166 2124180.5 34
  318.3129 33639832.0 563
  336.3234 59628772.0 999
  354.334 17646822.0 294
  494.3449 2250101.5 36
  512.3555 5962563.5 98
  688.3903 3013338.0 49
//