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MassBank Record: MSBNK-AAFC-AC000032

Aflatoxin G1; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-AAFC-AC000032
RECORD_TITLE: Aflatoxin G1; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.04
AC$CHROMATOGRAPHY: NAPS_RTI 856
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 329.0641
MS$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$SPLASH: splash10-004i-0019000000-9a63997f4d86e40f27ef
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  243.0641 C14H11O4+ -4.44
  283.0589 C16H11O5+ -4.2
  311.0536 C17H11O6+ -4.5
  329.0641 C17H13O7+ -4.44
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  243.0652 1247760.125 79
  283.0601 872827.6875 55
  311.055 2833422.0 180
  329.0656 15571289.0 999
//

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