MassBank Record: AC000482

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Fumonisin B2; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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: 705.3935400000000299769453704357147216796875
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$LINK: CAS 116355-84-1
CH$LINK: CHEMSPIDER 2015284
CH$LINK: COMPTOX DTXSID80891857
CH$LINK: INCHIKEY UXDPXZQHTDAXOZ-STOIETHLSA-N
CH$LINK: PUBCHEM CID:2733489

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 794
AC$CHROMATOGRAPHY: RETENTION_TIME 2.88
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00kr-4209000000-77114f5ad2cfc074d3c3
PK$ANNOTATION: 69.0704 C5H9+ 7.41
  97.1012 C7H13+ 0.08
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
//