ACCESSION: MSBNK-Athens_Univ-AU596601
RECORD_TITLE: Ochratoxin A; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 404.0885
MS$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: splash10-0a4i-0094000000-2d6cba74ee0469c26202
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0801 C8H10N+ 3 120.0808 -5.55
239.0099 C11H8ClO4+ 3 239.0106 -2.75
240.0131 C16H2NO2+ 2 240.008 21.06
241.0071 C20H+ 2 241.0073 -0.68
242.0074 C12H4NO5+ 3 242.0084 -4.1
257.0203 C11H10ClO5+ 5 257.0211 -3.17
258.0242 C18H7Cl+ 3 258.0231 4.4
259.0174 C20H3O+ 5 259.0178 -1.57
260.02 C12H6NO6+ 4 260.019 3.81
271.0356 C12H12ClO5+ 4 271.0368 -4.53
341.0574 C19H14ClO4+ 1 341.0575 -0.47
342.0593 C19H15ClO4+ 2 342.0653 -17.6
343.0545 C18H14ClNO4+ 2 343.0606 -17.75
344.0517 C20H10NO5+ 2 344.0553 -10.59
358.0824 C19H17ClNO4+ 1 358.0841 -4.65
359.0867 C19H18ClNO4+ 1 359.0919 -14.37
360.0818 C19H17ClO5+ 1 360.0759 16.3
361.083 C19H18ClO5+ 1 361.0837 -1.94
386.0762 C20H17ClNO5+ 1 386.079 -7.31
404.0876 C20H19ClNO6+ 1 404.0895 -4.7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0801 1012 50
239.0099 13976 698
240.0131 1904 95
241.0071 4988 249
242.0074 440 21
257.0203 19984 999
258.0242 2024 101
259.0174 5488 274
260.02 512 25
271.0356 536 26
341.0574 3524 176
342.0593 756 37
343.0545 920 45
344.0517 324 16
358.0824 11796 589
359.0867 2872 143
360.0818 3628 181
361.083 404 20
386.0762 384 19
404.0876 1596 79
//
