ACCESSION: MSBNK-Athens_Univ-AU596600
RECORD_TITLE: Ochratoxin A; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 404.0886
MS$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$SPLASH: splash10-0udi-0014900000-467d3c8ff084d3ddb7f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0803 C8H10N+ 3 120.0808 -3.92
  239.0099 C11H8ClO4+ 3 239.0106 -2.7
  241.0063 C20H+ 3 241.0073 -3.85
  257.0204 C11H10ClO5+ 5 257.0211 -2.98
  259.0172 C20H3O+ 4 259.0178 -2.48
  341.0593 C19H14ClO4+ 2 341.0575 5.26
  358.0834 C19H17ClNO4+ 1 358.0841 -1.9
  359.0866 C19H18ClNO4+ 1 359.0919 -14.76
  360.0819 C19H17ClO5+ 1 360.0759 16.71
  361.0856 C19H18ClO5+ 1 361.0837 5.3
  386.0768 C20H17ClNO5+ 1 386.079 -5.67
  387.0843 C20H18ClNO5+ 1 387.0868 -6.49
  388.0765 C20H17ClO6+ 1 388.0708 14.72
  404.0877 C20H19ClNO6+ 1 404.0895 -4.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  120.0803 644 27
  239.0099 1256 52
  241.0063 440 18
  257.0204 1340 56
  259.0172 488 20
  341.0593 304 12
  358.0834 5896 247
  359.0866 1524 64
  360.0819 2128 89
  361.0856 352 14
  386.0768 1600 67
  387.0843 356 14
  388.0765 688 28
  404.0877 23780 999
//