ACCESSION: MSBNK-Athens_Univ-AU596401
RECORD_TITLE: Aflatoxin G1; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
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 5964

CH$NAME: Aflatoxin G1
CH$NAME: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₂O₇
CH$EXACT_MASS: 328.0583
CH$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: CAS 1165-39-5
CH$LINK: CHEMSPIDER 13775
CH$LINK: INCHIKEY XWIYFDMXXLINPU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14421

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 6.082 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$FOCUSED_ION: BASE_PEAK 329.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0656
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-004i-0009000000-5469c8af993b5028b719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  243.0647 C14H11O4+ 1 243.0652 -1.86
  283.0593 C16H11O5+ 1 283.0601 -2.75
  301.0696 C16H13O6+ 1 301.0707 -3.55
  311.0542 C17H11O6+ 1 311.055 -2.58
  312.0571 C17H12O6+ 1 312.0628 -18.25
  329.0651 C17H13O7+ 1 329.0656 -1.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  243.0647 32328 16
  283.0593 24524 12
  301.0696 16432 8
  311.0542 124524 61
  312.0571 20492 10
  329.0651 2014388 999
//