ACCESSION: MSBNK-AAFC-AC000799
RECORD_TITLE: Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 370.1652
MS$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$SPLASH: splash10-00di-1639000000-9912d0bd06baf85e013d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  106.0657 C7H8N1+ 5.36
  120.0811 C8H10N1+ 2.63
  130.0657 C9H8N1+ 4.37
  179.0939 C10H13N1O2+ -1.02
  217.0871 C13H13O3+ 5.43
  236.0925 C12H14N1O4+ 3.27
  307.1321 C20H19O3+ -2.53
  324.1597 C20H22N1O3+ 0.85
  327.146 C19H21N1O4+ -1.56
  328.154 C19H22N1O4+ -1.02
  370.1652 C21H24N1O5+ 0.82
  380.1512 C22H22N1O5+ 5.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.5099 2245.8671875 79
  57.1774 2094.052734375 73
  59.4776 1893.644287109375 66
  63.6294 1921.657470703125 67
  67.464 1998.1678466796875 70
  68.5099 2215.7587890625 78
  106.0651 5070.92578125 180
  107.7831 2133.305419921875 75
  110.0898 2194.984130859375 77
  120.0808 23972.7421875 854
  130.0651 4191.607421875 148
  179.0941 2634.19189453125 93
  217.0859 9215.2509765625 327
  235.448 2859.648193359375 101
  236.0917 3706.698486328125 131
  268.8264 2242.934326171875 79
  298.9514 2634.275390625 93
  307.1329 5192.76123046875 184
  324.1594 11289.08203125 401
  327.1465 4680.62109375 166
  328.1543 4287.0283203125 152
  361.7541 2695.383056640625 95
  370.1649 28014.712890625 999
  380.1492 3694.21044921875 130
//