MassBank Record: AC000791



 Ochratoxin B; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000791
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 10; 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$NAME: Ochratoxin B CH$NAME: (2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H19NO6 CH$EXACT_MASS: 369.12122 CH$SMILES: C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 CH$IUPAC: InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1 CH$LINK: INCHIKEY DAEYIVCTQUFNTM-ABAIWWIYSA-N CH$LINK: CAS 4825-86-9 CH$LINK: PUBCHEM CID:20966 CH$LINK: CHEMSPIDER 19723 CH$LINK: KNAPSACK C00037570 CH$LINK: COMPTOX DTXSID1075301
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 3.35 AC$CHROMATOGRAPHY: NAPS_RTI 1053 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 370.1278 MS$FOCUSED_ION: PRECURSOR_M/Z 370.128 MS$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-4049000000-d072fac852fb59bb883c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0972 C5H12N1+ 8.87 205.0513 C14H7N1O1+ -4.47 239.1387 C9H21N1O6+ 9.91 329.1362 C19H21O5+ -6.53 340.1182 C19H18N1O5+ 0.76 370.1278 C20H20N1O6+ -1.9 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 50.0685 2009.8505859375 57 55.4764 1870.3841552734375 53 56.1739 1907.7713623046875 54 62.9275 1910.8896484375 54 65.5686 1862.53466796875 53 68.4121 2197.684814453125 62 73.1206 1834.180419921875 52 73.7527 1896.930908203125 54 79.5357 2144.317138671875 61 80.5655 2397.657958984375 68 86.0964 3274.06591796875 93 95.5024 2322.869873046875 66 111.9808 2119.564453125 60 189.6709 2280.600341796875 65 205.0522 4361.81591796875 125 211.1445 11483.916015625 332 239.1363 8291.9541015625 239 306.8149 2476.1123046875 70 324.228 5421.74951171875 156 329.1384 3076.49462890625 88 340.1179 13533.9091796875 391 370.1285 25702.8671875 744 //

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