MassBank Record: AC000031



 Aflatoxin B2; 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: AC000031
RECORD_TITLE: Aflatoxin B2; 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$NAME: Aflatoxin B2 CH$NAME: (6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H14O6 CH$EXACT_MASS: 314.07902 CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 CH$IUPAC: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 CH$LINK INCHIKEY: WWSYXEZEXMQWHT-WNWIJWBNSA-N CH$LINK: CAS 7220-81-7 CH$LINK: PUBCHEM CID:2724360 CH$LINK: CHEMSPIDER 2006507 CH$LINK: KNAPSACK C00023617
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$FOCUSED_ION: BASE_PEAK 337.0676 MS$FOCUSED_ION: PRECURSOR_M/Z 337.0677 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-000i-1109000000-c758af910f09592f238b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 54.9536 64.9778 73.9265 80.4636 100.7083 104.3677 114.6817 174.0745 213.5334 292.1906 337.0676 C17H14O6Na1+ -1.92 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 54.9536 1987.33837890625 36 64.9778 2855.9072265625 53 73.9265 2245.18505859375 41 80.4636 2053.120361328125 37 100.7083 2280.326171875 42 104.3677 2602.251220703125 48 114.6817 2554.11279296875 47 174.0745 2777.10009765625 51 213.5334 2427.788330078125 44 292.1906 2384.50439453125 44 337.0682 52834.37109375 999 //