ACCESSION: MSBNK-Athens_Univ-AU596233
RECORD_TITLE: Aflatoxin B1; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5962

CH$NAME: Aflatoxin B1
CH$NAME: 4-(Methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3`,2`:4,5]furo[2,3-h]chromene-1,11-dione
CH$NAME: 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₂O₆
CH$EXACT_MASS: 312.0634
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
CH$IUPAC: InChI=1S/C17H12O6/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/h4-6,8,17H,2-3H2,1H3
CH$LINK: CAS 1162-65-8
CH$LINK: CHEBI 125421
CH$LINK: CHEMSPIDER 13758
CH$LINK: INCHIKEY OQIQSTLJSLGHID-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14403

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.784 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 335.0511
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0526
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-000i-0009000000-0d51bec65125d151bc67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
335.0514 C17H12NaO6+ 1 335.0526 -3.68
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
335.0514 16860 999
//