ACCESSION: MSBNK-Athens_Univ-AU596603
RECORD_TITLE: Ochratoxin A; LC-ESI-QTOF; MS2; CE: 40 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 5966
CH$NAME: Ochratoxin A
CH$NAME: Alanine, (-)-
CH$NAME: 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C20H18ClNO6
CH$EXACT_MASS: 403.0823
CH$SMILES: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
CH$IUPAC: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)
CH$LINK: CAS
303-47-9
CH$LINK: CHEMSPIDER
4419
CH$LINK: INCHIKEY
RWQKHEORZBHNRI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4580
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.143 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$FOCUSED_ION: BASE_PEAK 404.0883
MS$FOCUSED_ION: PRECURSOR_M/Z 404.0895
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: splash10-052u-0090000000-2068ef10c89919fbfb5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0795 C2H15ClNO2+ 3 120.0786 7.35
137.0148 C8H6Cl+ 1 137.0153 -3.41
165.0099 C9H6ClO+ 1 165.0102 -1.34
193.0046 C10H6ClO2+ 3 193.0051 -2.31
194.0074 C8H4NO5+ 1 194.0084 -5.21
195.0016 C13H4Cl+ 2 194.9996 10.35
211.0153 C10H8ClO3+ 4 211.0156 -1.5
212.0195 C8H6NO6+ 2 212.019 2.45
213.0141 C6H10ClO6+ 4 213.016 -9.08
220.9992 C11H6ClO3+ 4 221 -3.59
222.0037 C9H4NO6+ 2 222.0033 1.58
222.9966 C14H4ClO+ 2 222.9945 9.39
239.0101 C11H8ClO4+ 3 239.0106 -2.07
240.0134 C11H9ClO4+ 2 240.0184 -20.83
241.0073 C20H+ 3 241.0073 0.04
242.0123 C14H7ClO2+ 3 242.0129 -2.7
257.0206 C11H10ClO5+ 5 257.0211 -2.15
258.0246 C18H7Cl+ 3 258.0231 5.87
259.018 C20H3O+ 5 259.0178 0.5
271.0373 C12H12ClO5+ 4 271.0368 1.79
341.0559 C19H14ClO4+ 1 341.0575 -4.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
120.0795 384 15
137.0148 1096 43
165.0099 1040 41
193.0046 3996 157
194.0074 556 21
195.0016 1020 40
211.0153 2964 117
212.0195 568 22
213.0141 1024 40
220.9992 5268 207
222.0037 592 23
222.9966 2084 82
239.0101 25304 999
240.0134 3592 141
241.0073 10116 399
242.0123 820 32
257.0206 17312 683
258.0246 2264 89
259.018 4740 187
271.0373 552 21
341.0559 484 19
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