MassBank Record: AC000798



 Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000798
RECORD_TITLE: Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium verrucosum

CH$NAME: Ochratoxin B ethyl ester CH$NAME: Ethyl 2-[(8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl)amino]-3-phenyl-propanoate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H23NO6 CH$EXACT_MASS: 397.15253 CH$SMILES: CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O CH$IUPAC: InChI=1S/C22H23NO6/c1-3-28-21(26)17(12-14-7-5-4-6-8-14)23-20(25)16-10-9-15-11-13(2)29-22(27)18(15)19(16)24/h4-10,13,17,24H,3,11-12H2,1-2H3,(H,23,25) CH$LINK: INCHIKEY XXAVUHHKDMGGBR-UHFFFAOYSA-N CH$LINK: CAS 18420-71-8 CH$LINK: PUBCHEM CID:609665 CH$LINK: CHEMSPIDER 529967 CH$LINK: COMPTOX DTXSID40893993
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 AC$CHROMATOGRAPHY: NAPS_RTI 970 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 370.1655 MS$FOCUSED_ION: PRECURSOR_M/Z 398.1593 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00di-0009000000-b7fb1ae405a6ed8807f2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.081 C8H10N1+ 1.8 217.0869 C13H13O3+ 4.51 324.1589 C20H22N1O3+ -1.62 327.1465 C19H21N1O4+ -0.03 328.1543 C19H22N1O4+ -0.11 352.1566 C21H22N1O4+ 6.43 370.1655 C21H24N1O5+ 1.63 380.1491 C22H22N1O5+ -0.38 398.1625 C22H24N1O6+ 6.76 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 120.0808 15713.01953125 165 217.0859 3222.565673828125 33 324.1594 12932.0205078125 135 327.1465 4720.04052734375 48 328.1543 12977.4130859375 136 352.1543 4721.45849609375 48 370.1649 94602.484375 999 380.1492 22619.9609375 238 398.1598 15460.513671875 162 //