MassBank Record: AC000034



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

ACCESSION: 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, 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$FOCUSED_ION: BASE_PEAK 243.0641 MS$FOCUSED_ION: PRECURSOR_M/Z 329.065 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0296-0091000000-1308123876fd3d1b2d23 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 //