ACCESSION: MSBNK-Athens_Univ-AU596602
RECORD_TITLE: Ochratoxin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.142 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$FOCUSED_ION: BASE_PEAK 404.0891
MS$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: splash10-0a4r-0090000000-546b30ed135b3b25ddef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0814 C8H10N+ 2 120.0808 4.89
137.0138 C8H6Cl+ 2 137.0153 -10.83
165.0097 C9H6ClO+ 2 165.0102 -3.08
193.0054 C10H6ClO2+ 3 193.0051 1.54
211.0157 C10H8ClO3+ 4 211.0156 0.35
220.9997 C11H6ClO3+ 4 221 -1.16
222.9988 C7H8ClO6+ 4 223.0004 -7.03
239.0105 C11H8ClO4+ 3 239.0106 -0.11
240.0141 C11H9ClO4+ 1 240.0184 -17.9
241.0074 C20H+ 3 241.0073 0.39
242.0108 C14H7ClO2+ 3 242.0129 -8.53
257.0208 C11H10ClO5+ 5 257.0211 -1.38
258.0237 C18H7Cl+ 3 258.0231 2.38
259.0181 C17H6ClN+ 5 259.0183 -0.69
260.022 C14H9ClO3+ 4 260.0235 -5.66
271.0333 C19H8Cl+ 4 271.0309 8.66
341.0582 C19H14ClO4+ 2 341.0575 1.94
342.0626 C19H15ClO4+ 1 342.0653 -7.96
343.0524 C20H9NO5+ 2 343.0475 14.22
358.086 C19H17ClNO4+ 1 358.0841 5.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0814 952 36
137.0138 300 11
165.0097 436 16
193.0054 772 29
211.0157 744 28
220.9997 1944 74
222.9988 612 23
239.0105 23676 906
240.0141 3276 125
241.0074 8444 323
242.0108 568 21
257.0208 26096 999
258.0237 4080 156
259.0181 7372 282
260.022 840 32
271.0333 844 32
341.0582 1488 56
342.0626 328 12
343.0524 472 18
358.086 588 22
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