MassBank Record: AC000029



 Aflatoxin B2; 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: AC000029
RECORD_TITLE: Aflatoxin B2; 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$NAME: Aflatoxin B2 CH$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$FOCUSED_ION: BASE_PEAK 315.0849 MS$FOCUSED_ION: PRECURSOR_M/Z 315.0858 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0670-0092000000-7f9d4303705f11706b52 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 203.0695 C12H11O3+ -3.79 213.0899 C14H13O2+ -5.22 217.049 C12H9O4+ -2.43 226.0614 C14H10O3+ -4.62 227.0692 C14H11O3+ -4.71 231.0645 C13H11O4+ -2.94 241.0849 C15H13O3+ -4.24 243.0642 C14H11O4+ -4.03 244.0716 C14H12O4+ -5.76 245.0435 C13H9O5+ -3.83 254.0561 C15H10O4+ -4.94 255.0641 C15H11O4+ -4.23 257.0434 C14H9O5+ -4.04 259.0591 C14H11O5+ -3.82 259.0935 269.0797 C16H13O4+ -4.21 271.0589 C15H11O5+ -4.39 271.0951 C16H15O4+ -5.11 272.0666 C15H12O5+ -4.84 273.0385 C14H9O6+ -3.11 282.0512 C16H10O5+ -3.77 285.0739 C16H13O5+ -6.46 287.0902 C16H15O5+ -4.16 297.0747 C17H13O5+ -3.51 315.0849 C17H15O6+ -4.46 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 203.0703 118245.078125 83 213.091 74988.5234375 52 217.0495 49108.4296875 33 226.0624 68946.25 48 227.0703 149963.96875 105 231.0652 152671.546875 107 241.0859 150370.765625 105 243.0652 134670.03125 94 244.073 51023.41796875 35 245.0444 139409.75 98 254.0574 107326.8046875 75 255.0652 117499.484375 82 257.0444 52456.5078125 36 259.0601 1033886.25 733 259.0935 59412.421875 41 269.0808 158630.0625 111 271.0601 197404.53125 139 271.0965 68261.5234375 47 272.0679 177742.09375 125 273.0393 82293.5234375 57 282.0523 121480.78125 85 285.0757 64308.35546875 44 287.0914 1218705.125 865 297.0757 203238.859375 143 315.0863 1406676.125 999 //