MassBank Record: AC000204



 Ochratoxin A; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000204
RECORD_TITLE: Ochratoxin A; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

CH$NAME: Ochratoxin A CH$NAME: OTA CH$NAME: (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H18ClNO6 CH$EXACT_MASS: 403.08225 CH$SMILES: C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl CH$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)/t10-,15+/m1/s1 CH$LINK INCHIKEY: RWQKHEORZBHNRI-BMIGLBTASA-N CH$LINK: CAS 303-47-9 CH$LINK: PUBCHEM CID:442530 CH$LINK: CHEMSPIDER 390954 CH$LINK: KNAPSACK C00003008
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.63 AC$CHROMATOGRAPHY: NAPS_RTI 1084 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 358.0822 MS$FOCUSED_ION: PRECURSOR_M/Z 404.089 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0pb9-0029600000-8229ebde9b3e479d8667 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 120.0804 C8H10N1+ -3.2 239.009 C11H8O4Cl1+ -6.49 257.0197 C11H10O5Cl1+ -5.5 341.0558 C19H14O4Cl1+ -5.01 358.0822 C19H17N1O4Cl1+ -5.18 386.077 C20H17N1O5Cl1+ -5.09 404.0875 C20H19N1O6Cl1+ -5.02 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 120.0808 9312475.0 98 239.0106 18185070.0 192 257.0211 17091946.0 180 341.0575 6165605.0 64 358.0841 93946560.0 999 386.079 13886938.0 146 404.0895 84511392.0 898 //