MassBank Record: AC000040



 Aflatoxin G2; 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: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

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: PCVRWVBBXIRMA-WNWIJWBNSA-N CH$LINK: CAS 7241-98-7 CH$LINK: PUBCHEM CID:2724362 CH$LINK: CHEMSPIDER 2006509 CH$LINK: KNAPSACK C00023619
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$CHROMATOGRAPHY: RETENTION_TIME 2.95 AC$CHROMATOGRAPHY: NAPS_RTI 713 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-06ss-0094000000-aad61c422cae336c16c6 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 //