ACCESSION: MSBNK-AAFC-AC000020
RECORD_TITLE: Aflatoxin B1; 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$NAME: Aflatoxin B1
CH$NAME: (6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₂O₆
CH$EXACT_MASS: 312.06337
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
CH$IUPAC: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY OQIQSTLJSLGHID-WNWIJWBNSA-N
CH$LINK: CAS 1162-65-8
CH$LINK: PUBCHEM CID:186907
CH$LINK: CHEMSPIDER 162470
CH$LINK: KNAPSACK C00000546
CH$LINK: COMPTOX DTXSID9020035

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$CHROMATOGRAPHY: RETENTION_TIME 3.1
AC$CHROMATOGRAPHY: NAPS_RTI 910
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 285.0744
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0701
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$SPLASH: splash10-02gc-0090000000-9ba364bdea78fcc81162
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  173.0952 C12H13O1+ -5.21
  186.0667 C12H10O2+ -4.48
  187.0745 C12H11O2+ -4.6
  197.0589 C13H9O2+ -4.1
  201.0901 C13H13O2+ -4.54
  213.0536 C13H9O3+ -4.78
  214.0614 C13H10O3+ -4.88
  215.0693 C13H11O3+ -4.51
  224.0458 C14H8O3+ -4.43
  225.0535 C14H9O3+ -4.97
  227.0327 C13H7O4+ -5.18
  229.05 C13H9O4+ 2.06
  229.0849 C14H13O3+ -4.46
  241.0484 C14H9O4+ -4.68
  242.0562 C14H10O4+ -4.77
  243.0641 C14H11O4+ -4.44
  252.0406 C15H8O4+ -4.37
  253.0485 C15H9O4+ -4.06
  257.0797 C15H13O4+ -4.4
  269.0432 C15H9O5+ -4.6
  270.051 C15H10O5+ -4.68
  280.0353 C16H8O5+ -4.69
  281.0427 C16H9O5+ -6.18
  284.0666 C16H12O5+ -4.63
  285.0744 C16H13O5+ -4.71
  298.0459 C16H10O6+ -4.27
  313.0692 C17H13O6+ -4.64
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  173.0961 145709.96875 36
  186.0675 156881.71875 39
  187.0754 256237.046875 64
  197.0597 146371.875 36
  201.091 791420.625 201
  213.0546 279577.59375 70
  214.0624 1212351.75 308
  215.0703 299082.9375 75
  224.0468 175842.984375 43
  225.0546 160688.90625 40
  227.0339 210460.0625 52
  229.0495 181774.8125 45
  229.0859 743231.8125 188
  241.0495 2040365.0 520
  242.0574 1713734.625 436
  243.0652 687863.125 174
  252.0417 458900.59375 116
  253.0495 454290.9375 115
  257.0808 952699.5625 242
  269.0444 2547995.5 650
  270.0523 2770389.5 707
  280.0366 185588.671875 46
  281.0444 139973.171875 34
  284.0679 1392432.625 354
  285.0757 3912771.0 999
  298.0472 957693.4375 243
  313.0707 2162258.5 551
//