ACCESSION: MSBNK-AAFC-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
//