ACCESSION: MSBNK-AAFC-AC000034
RECORD_TITLE: Aflatoxin G1; 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$NAME: Aflatoxin G1
CH$NAME: 5-Methoxy-3,4,7a,10a-tetrahydro-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: C₁₇H₁₂O₇
CH$EXACT_MASS: 328.05828
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
CH$IUPAC: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY XWIYFDMXXLINPU-WNWIJWBNSA-N
CH$LINK: CAS 1165-39-5
CH$LINK: PUBCHEM CID:2724361
CH$LINK: CHEMSPIDER 2006508
CH$LINK: KNAPSACK C00023618

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$CHROMATOGRAPHY: RETENTION_TIME 3.04
AC$CHROMATOGRAPHY: NAPS_RTI 856
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 243.0641
MS$FOCUSED_ION: PRECURSOR_M/Z 329.065
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$SPLASH: splash10-0296-0091000000-1b04a7c42452c88b94ea
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  185.0589 C12H9O2+ -4.37
  197.0589 C13H9O2+ -4.1
  199.0745 C13H11O2+ -4.32
  200.0459 C12H8O3+ -4.46
  205.0849 C12H13O3+ -4.98
  213.0536 C13H9O3+ -4.78
  214.0615 C13H10O3+ -4.41
  215.0693 C13H11O3+ -4.51
  225.0535 C14H9O3+ -4.97
  227.0691 C14H11O3+ -5.15
  233.0798 C13H13O4+ -4.43
  240.0407 C14H8O4+ -4.17
  241.0484 C14H9O4+ -4.68
  242.0563 C14H10O4+ -4.35
  243.0641 C14H11O4+ -4.44
  253.0485 C15H9O4+ -4.06
  255.064 C15H11O4+ -4.63
  268.0353 C15H8O5+ -4.89
  270.051 C15H10O5+ -4.68
  282.0511 C16H10O5+ -4.13
  283.0589 C16H11O5+ -4.2
  296.0303 C16H8O6+ -4.13
  301.0696 C16H13O6+ -3.49
  311.0537 C17H11O6+ -4.18
  329.0641 C17H13O7+ -4.44
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  185.0597 180244.40625 36
  197.0597 164367.59375 33
  199.0754 215133.984375 43
  200.0468 881640.0 181
  205.0859 187203.34375 37
  213.0546 244756.78125 49
  214.0624 1664977.625 343
  215.0703 2484275.0 512
  225.0546 242849.765625 49
  227.0703 441702.03125 90
  233.0808 252155.078125 51
  240.0417 219345.3125 44
  241.0495 423249.8125 86
  242.0574 357791.34375 73
  243.0652 4833965.5 999
  253.0495 197697.3125 39
  255.0652 835889.5625 171
  268.0366 593518.5 121
  270.0523 242474.3125 49
  282.0523 172278.984375 34
  283.0601 1759240.375 362
  296.0315 156692.375 31
  301.0707 282560.25 57
  311.055 1208994.375 249
  329.0656 1038671.0625 213
//