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MassBank Record: MSBNK-AAFC-AC000029

Aflatoxin B2; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000029
RECORD_TITLE: Aflatoxin B2; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Aflatoxin B2
CH$NAME: (6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H14O6
CH$EXACT_MASS: 314.07902
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
CH$IUPAC: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY WWSYXEZEXMQWHT-WNWIJWBNSA-N
CH$LINK: CAS 7220-81-7
CH$LINK: PUBCHEM CID:2724360
CH$LINK: CHEMSPIDER 2006507
CH$LINK: KNAPSACK C00023617
CH$LINK: COMPTOX DTXSID70222535

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.0
AC$CHROMATOGRAPHY: NAPS_RTI 859
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 315.0849
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0858
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$SPLASH: splash10-0670-0092000000-981ffadc3d420a673d6d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  203.0695 C12H11O3+ -3.79
  213.0899 C14H13O2+ -5.22
  217.049 C12H9O4+ -2.43
  226.0614 C14H10O3+ -4.62
  227.0692 C14H11O3+ -4.71
  231.0645 C13H11O4+ -2.94
  241.0849 C15H13O3+ -4.24
  243.0642 C14H11O4+ -4.03
  244.0716 C14H12O4+ -5.76
  245.0435 C13H9O5+ -3.83
  254.0561 C15H10O4+ -4.94
  255.0641 C15H11O4+ -4.23
  257.0434 C14H9O5+ -4.04
  259.0591 C14H11O5+ -3.82
  269.0797 C16H13O4+ -4.21
  271.0589 C15H11O5+ -4.39
  271.0951 C16H15O4+ -5.11
  272.0666 C15H12O5+ -4.84
  273.0385 C14H9O6+ -3.11
  282.0512 C16H10O5+ -3.77
  285.0739 C16H13O5+ -6.46
  287.0902 C16H15O5+ -4.16
  297.0747 C17H13O5+ -3.51
  315.0849 C17H15O6+ -4.46
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  203.0703 118245.078125 83
  213.091 74988.5234375 52
  217.0495 49108.4296875 33
  226.0624 68946.25 48
  227.0703 149963.96875 105
  231.0652 152671.546875 107
  241.0859 150370.765625 105
  243.0652 134670.03125 94
  244.073 51023.41796875 35
  245.0444 139409.75 98
  254.0574 107326.8046875 75
  255.0652 117499.484375 82
  257.0444 52456.5078125 36
  259.0601 1033886.25 733
  259.0935 59412.421875 41
  269.0808 158630.0625 111
  271.0601 197404.53125 139
  271.0965 68261.5234375 47
  272.0679 177742.09375 125
  273.0393 82293.5234375 57
  282.0523 121480.78125 85
  285.0757 64308.35546875 44
  287.0914 1218705.125 865
  297.0757 203238.859375 143
  315.0863 1406676.125 999
//

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