ACCESSION: MSBNK-AAFC-AC000660
RECORD_TITLE: Fumonisin B4; 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 isolated standard

CH$NAME: Fumonisin B4
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉NO₁₃
CH$EXACT_MASS: 689.39863
CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1
CH$LINK: INCHIKEY WYYKRDVIBOEORL-JLCKPESSSA-N
CH$LINK: CAS 136379-60-7
CH$LINK: PUBCHEM CID:42608359
CH$LINK: CHEMSPIDER 22913871

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$CHROMATOGRAPHY: RETENTION_TIME 3.02
AC$CHROMATOGRAPHY: NAPS_RTI 845
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 320.3322
MS$FOCUSED_ION: PRECURSOR_M/Z 690.4054
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$SPLASH: splash10-00dr-1109000000-4307c5bb88980aef432b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  97.1015 C7H13+ 3.17
  109.1019 C8H13+ 6.49
  159.03 C6H7O5+ 7.63
  210.2222 C14H28N1+ 2.61
  238.1659 C10H24N1O5+ 4.21
  320.3322 C22H42N1+ 3.07
  338.343 C22H44N1O1+ 3.61
  356.3525 C22H46N1O2+ 0.45
  363.2752 C19H39O6+ 2.95
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0709 7529.38818359375 117
  88.1679 3052.532470703125 46
  90.1923 3330.56396484375 51
  97.1012 3368.7900390625 51
  99.2589 3147.3369140625 48
  109.1012 4697.16015625 72
  153.8286 3260.438232421875 50
  159.0288 7289.876953125 113
  187.7809 3819.111328125 58
  210.2217 5484.21484375 85
  238.1649 4104.27685546875 63
  320.3312 63728.90625 999
  338.3418 56230.26171875 881
  345.5672 3664.385986328125 56
  356.3523 5362.591796875 83
  363.2741 3600.507568359375 55
//