MassBank Record: AC000800



 Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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