ACCESSION: MSBNK-AAFC-AC000040
RECORD_TITLE: Aflatoxin G2; 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$NAME: Aflatoxin G2
CH$NAME: (7aR,10aS)-5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₄O₇
CH$EXACT_MASS: 330.07393
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
CH$IUPAC: InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY WPCVRWVBBXIRMA-WNWIJWBNSA-N
CH$LINK: CAS 7241-98-7
CH$LINK: PUBCHEM CID:2724362
CH$LINK: CHEMSPIDER 2006509
CH$LINK: KNAPSACK C00023619
CH$LINK: COMPTOX DTXSID80891796

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$CHROMATOGRAPHY: RETENTION_TIME 2.95
AC$CHROMATOGRAPHY: NAPS_RTI 805
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 331.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0807
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$SPLASH: splash10-06ss-0094000000-415ea5fb9149cefadc1f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  187.0746 C12H11O2+ -4.06
  189.0538 C11H9O3+ -4.33
  199.0747 C13H11O2+ -3.32
  201.0538 C12H9O3+ -4.07
  201.0901 C13H13O2+ -4.54
  203.0692 C12H11O3+ -5.27
  213.09 C14H13O2+ -4.75
  214.0612 C13H10O3+ -5.81
  215.0693 C13H11O3+ -4.51
  216.0773 C13H12O3+ -3.68
  217.085 C13H13O3+ -4.25
  226.0611 C14H10O3+ -5.95
  227.0693 C14H11O3+ -4.27
  229.0494 C13H9O4+ -0.56
  229.0848 C14H13O3+ -4.9
  241.0849 C15H13O3+ -4.24
  242.0561 C14H10O4+ -5.18
  243.0642 C14H11O4+ -4.03
  245.0798 C14H13O4+ -4.21
  257.0434 C14H9O5+ -4.04
  257.0796 C15H13O4+ -4.79
  269.0797 C16H13O4+ -4.21
  270.0522 C15H10O5+ -0.24
  275.0539 C14H11O6+ -4.0
  285.0744 C16H13O5+ -4.71
  287.0539 C15H11O6+ -3.83
  287.0901 C16H15O5+ -4.51
  303.085 C16H15O6+ -4.3
  313.0693 C17H13O6+ -4.32
  331.0798 C17H15O7+ -4.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  187.0754 42895.4765625 36
  189.0546 146540.84375 125
  199.0754 40835.0078125 34
  201.0546 78536.6328125 66
  201.091 177850.53125 152
  203.0703 40268.7734375 33
  213.091 44678.62109375 37
  214.0624 66151.265625 56
  215.0703 71693.765625 60
  216.0781 59096.23046875 50
  217.0859 299823.84375 258
  226.0624 45202.80859375 38
  227.0703 110071.96875 94
  229.0495 89516.8046875 76
  229.0859 186210.703125 159
  241.0859 134854.59375 115
  242.0574 84014.046875 71
  243.0652 192548.015625 165
  245.0808 853674.75 737
  257.0444 226655.25 194
  257.0808 371887.71875 320
  269.0808 75154.8203125 63
  270.0523 43724.40234375 36
  275.055 345633.8125 297
  285.0757 669440.8125 577
  287.055 69647.4765625 59
  287.0914 54192.25 45
  303.0863 229397.484375 197
  313.0707 930962.75 803
  331.0812 1156713.25 999
//