MassBank Record: AC000792



 Ochratoxin B; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000792
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 211.1444 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: splash10-03dr-1192000000-2e13d9a73789845acae2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0971 C5H12N1+ 7.71 205.0499 C11H9O4+ 1.81 223.0601 C11H11O5+ 0.04 239.1385 C9H21N1O6+ 9.07 286.0718 C15H12N1O5+ 2.85 324.1222 C19H18N1O4+ -2.57 340.1174 C19H18N1O5+ -1.59 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 51.8094 2131.97509765625 61 75.5812 1920.84130859375 55 86.0964 5708.41064453125 167 91.0964 2167.7822265625 62 109.7534 2308.330322265625 67 111.7778 2108.785400390625 61 123.1208 2384.492431640625 69 172.4586 2800.072998046875 81 205.0495 15040.8515625 442 211.1444 30213.322265625 890 223.0601 5619.498046875 164 225.1599 5667.8701171875 166 239.1363 10173.5595703125 299 286.071 3088.2998046875 90 295.9094 2270.78759765625 66 324.123 2882.86767578125 84 324.2291 4381.98583984375 128 340.1179 12191.8173828125 358 //

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