MassBank Record: AC000037



 Aflatoxin G1; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000037
RECORD_TITLE: Aflatoxin G1; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+
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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

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=C4C5C=COC5OC4=C1 CH$IUPAC: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 CH$LINK INCHIKEY: XWIYFDMXXLINPU-UHFFFAOYSA-N CH$LINK: CAS 1165-39-5 CH$LINK: PUBCHEM CID:14421 CH$LINK: CHEMSPIDER 13775 CH$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: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.05 AC$CHROMATOGRAPHY: NAPS_RTI 768 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 307.0202 MS$FOCUSED_ION: PRECURSOR_M/Z 351.047 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0pb9-0049000000-212d5ab88f28a32f7c77 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 90.9768 209.0453 C10H9O5+ 4.12 263.0311 C14H8O4Na1+ -1.41 286.5747 292.0331 C15H9O5Na1+ -3.79 307.0202 C15H8O6Na1+ -3.56 322.0431 C16H11O6Na1+ -5.19 336.0228 C16H9O7Na1+ -3.65 351.0464 C17H12O7Na1+ -3.15 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 90.9768 4473.9326171875 46 209.0444 3067.189453125 31 263.0315 47500.18359375 498 286.5747 3369.730224609375 34 292.0342 42668.03515625 447 307.0213 95160.3828125 999 322.0448 12984.580078125 135 336.024 18558.544921875 194 351.0475 80211.4375 841 //