ACCESSION: MSBNK-AAFC-AC000487
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 376.3171
MS$FOCUSED_ION: PRECURSOR_M/Z 728.3822
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$SPLASH: splash10-0fb9-0009050100-65b927d9a79f2f5d0d30
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  199.0205 C6H8O6Na1+ -3.98
  296.2187 C14H32O6+ -2.18
  376.3171 C19H45O5Na1+ 3.07
  394.3278 C21H46O6+ -2.81
  534.3363 C25H51O10Na1+ -2.15
  552.3487 C25H53O11Na1+ 1.25
  570.3586 C25H55O12Na1+ 0.05
  728.3801 C34H59N1O14Na1+ -3.66
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  199.0213 514084.09375 164
  296.2193 109232.2265625 34
  376.3159 3106779.5 999
  394.3289 1729295.0 555
  534.3375 112810.015625 35
  552.348 2547263.75 818
  570.3586 130379.0703125 40
  728.3828 861253.125 276
//