ACCESSION: MSBNK-AAFC-AC000481
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 706.397
MS$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$SPLASH: splash10-0a4i-0002012900-829f74f48912be666ee4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  74.0604 C3H8N1O1+ 4.83
  318.3139 C19H42O3+ 3.22
  336.3244 C19H44O4+ 2.86
  354.3349 C19H46O5+ 2.54
  512.3561 C25H52O10+ 1.16
  530.3666 C25H54O11+ 1.0
  670.3767 C34H56N1O12+ -4.48
  688.3872 C34H58N1O13+ -4.45
  706.397 C34H60N1O14+ -5.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74.06 5110931.0 35
  318.3129 5829980.0 41
  336.3234 17950376.0 128
  354.334 14674119.0 105
  512.3555 12190721.0 87
  530.3661 14699639.0 105
  670.3797 8386603.5 59
  688.3903 36222940.0 261
  706.4008 138149792.0 999
//