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MassBank Record: AU596604

Ochratoxin A; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU596604
RECORD_TITLE: Ochratoxin A; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 404.0893
MS$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$SPLASH: splash10-000l-0490000000-61e29b91b89664eaec28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0403 C9H6O+ 3 130.0413 -7.95
  137.0146 C8H6Cl+ 1 137.0153 -5.14
  138.0194 C6H4NO3+ 2 138.0186 6.28
  139.0117 C2H5NO6+ 1 139.0111 3.82
  165.0102 C9H6ClO+ 1 165.0102 0.28
  166.012 CH9ClNO6+ 2 166.0113 4.15
  167.0067 C5H8ClO4+ 1 167.0106 -23.13
  183.0194 C9H8ClO2+ 3 183.0207 -7.25
  193.0049 C10H6ClO2+ 3 193.0051 -0.93
  194.0078 C8H4NO5+ 1 194.0084 -2.83
  194.9838 C9H4ClO3+ 3 194.9843 -2.92
  195.0016 C13H4Cl+ 2 194.9996 10
  196.0055 C13H5Cl+ 3 196.0074 -9.76
  211.0153 C10H8ClO3+ 4 211.0156 -1.47
  212.0191 C8H6NO6+ 2 212.019 0.75
  213.012 C13H6ClO+ 2 213.0102 8.75
  220.9998 C11H6ClO3+ 4 221 -0.92
  222.0036 C9H4NO6+ 2 222.0033 1.11
  222.9973 C14H4ClO+ 3 222.9945 12.6
  239.0105 C11H8ClO4+ 3 239.0106 -0.43
  240.0141 C11H9ClO4+ 1 240.0184 -17.8
  241.0073 C20H+ 3 241.0073 0.18
  242.0098 C12H4NO5+ 3 242.0084 5.68
  253.026 C12H10ClO4+ 3 253.0262 -0.83
  257.0202 C11H10ClO5+ 5 257.0211 -3.47
  258.0248 C18H7Cl+ 4 258.0231 6.48
  259.0174 C20H3O+ 5 259.0178 -1.52
  271.0361 C12H12ClO5+ 4 271.0368 -2.49
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  130.0403 396 20
  137.0146 3784 195
  138.0194 768 39
  139.0117 804 41
  165.0102 3952 204
  166.012 436 22
  167.0067 1456 75
  183.0194 488 25
  193.0049 9896 511
  194.0078 1444 74
  194.9838 384 19
  195.0016 2216 114
  196.0055 320 16
  211.0153 6680 345
  212.0191 716 37
  213.012 1660 85
  220.9998 5996 309
  222.0036 932 48
  222.9973 2020 104
  239.0105 19328 999
  240.0141 2980 154
  241.0073 5704 294
  242.0098 732 37
  253.026 336 17
  257.0202 4052 209
  258.0248 984 50
  259.0174 1424 73
  271.0361 356 18
//

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