ACCESSION: MSBNK-Athens_Univ-AU596502
RECORD_TITLE: Aflatoxin G2; LC-ESI-QTOF; MS2; CE: 30 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 5965
CH$NAME: Aflatoxin G2
CH$NAME: Dihydroaflatoxin G1
CH$NAME: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H14O7
CH$EXACT_MASS: 330.074
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1
CH$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
CH$LINK: CAS
7241-98-7
CH$LINK: CHEMSPIDER
22132
CH$LINK: INCHIKEY
WPCVRWVBBXIRMA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:23670
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.730 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$FOCUSED_ION: BASE_PEAK 331.0816
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0812
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: splash10-001i-0029000000-c3baf23da01f9de6ad72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
189.0548 C11H9O3+ 1 189.0546 0.74
201.0916 C13H13O2+ 1 201.091 2.86
215.0707 C13H11O3+ 1 215.0703 1.78
216.0778 C13H12O3+ 1 216.0781 -1.24
217.0863 C13H13O3+ 1 217.0859 1.85
229.086 C14H13O3+ 1 229.0859 0.27
241.0862 C15H13O3+ 1 241.0859 1.31
243.0651 C14H11O4+ 1 243.0652 -0.42
245.0811 C14H13O4+ 1 245.0808 1.19
246.0846 C14H14O4+ 1 246.0887 -16.41
257.0444 C14H9O5+ 1 257.0444 -0.08
257.0809 C15H13O4+ 1 257.0808 0.35
269.0812 C16H13O4+ 1 269.0808 1.43
275.0551 C14H11O6+ 1 275.055 0.47
276.059 C14H12O6+ 1 276.0628 -13.98
285.0761 C16H13O5+ 1 285.0757 1.22
286.0795 C16H14O5+ 1 286.0836 -14.34
287.0553 C15H11O6+ 1 287.055 0.93
287.0907 C16H15O5+ 1 287.0914 -2.56
303.0862 C16H15O6+ 1 303.0863 -0.44
313.0712 C17H13O6+ 1 313.0707 1.58
314.0743 C17H14O6+ 1 314.0785 -13.33
331.0819 C17H15O7+ 1 331.0812 2.03
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
189.0548 5532 5
201.0916 6068 6
215.0707 5248 5
216.0778 4968 5
217.0863 12424 12
229.086 12560 12
241.0862 11232 11
243.0651 14992 15
245.0811 55388 56
246.0846 8000 8
257.0444 16488 16
257.0809 27272 27
269.0812 9032 9
275.0551 41100 41
276.059 6512 6
285.0761 67720 68
286.0795 11360 11
287.0553 5472 5
287.0907 10592 10
303.0862 43116 43
313.0712 231332 235
314.0743 39108 39
331.0819 982968 999
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