ACCESSION: MSBNK-AAFC-AC000800
RECORD_TITLE: Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 190.0865
MS$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$SPLASH: splash10-006x-1920000000-1ee3a85a66d05720c281
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  103.0548 C8H7+ 5.47
  106.0657 C7H8N1+ 5.36
  120.0811 C8H10N1+ 2.63
  130.0653 C9H8N1+ 1.29
  131.073 C9H9N1+ 0.32
  163.076 C10H11O2+ 3.92
  164.0835 C10H12O2+ 1.91
  172.075 C11H10N1O1+ -4.03
  179.0935 C10H13N1O2+ -3.25
  190.0865 C11H12N1O2+ 1.28
  208.0973 C11H14N1O3+ 2.32
  217.0865 C13H13O3+ 2.66
  236.0907 C12H14N1O4+ -4.35
  257.0308 C13H7N1O5+ -4.11
  264.1144 C18H16O2+ -0.34
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.1132 2125.55517578125 78
  56.4247 1897.39599609375 70
  74.6511 3024.641845703125 112
  78.4145 2056.41796875 75
  90.7357 2145.255615234375 79
  99.0558 2201.552001953125 81
  103.0542 5495.08056640625 204
  106.0651 9791.296875 365
  111.7314 2385.933837890625 88
  120.0808 19193.5 717
  130.0651 10385.6943359375 387
  131.073 3071.397216796875 113
  148.6646 2684.988525390625 99
  163.0754 3739.968505859375 138
  164.0832 3094.50390625 114
  172.0757 3430.336669921875 127
  179.0941 5193.5380859375 193
  186.7493 2185.416748046875 80
  190.0863 26715.939453125 999
  201.7836 2423.340576171875 89
  208.0968 3267.86279296875 121
  210.2095 2737.17041015625 101
  217.0859 4188.21044921875 155
  236.0917 11651.87890625 435
  257.0319 2676.05224609375 99
  264.1145 3910.484375 145
//