MassBank Record: AC000793



 Ochratoxin B; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000793
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 211.1447 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: splash10-08fr-2290000000-339042bcba7f560f3476 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.097 C5H12N1+ 6.55 205.0493 C11H9O4+ -1.11 216.1021 C13H14N1O2+ 0.89 223.0603 C11H11O5+ 0.94 286.0734 C15H12N1O5+ 8.44 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55.845 1860.3941650390625 53 75.0266 2281.937744140625 66 82.7977 2194.44384765625 63 86.0964 15135.33203125 444 105.4606 2193.791748046875 63 120.8132 2577.60546875 74 121.0663 3058.474365234375 89 143.0815 3165.974365234375 92 157.097 4357.626953125 127 179.8499 2710.173095703125 78 202.7455 2526.434326171875 73 205.0495 15039.6650390625 442 211.1447 33938.1796875 999 216.1019 9764.6298828125 286 223.0601 5234.984375 153 225.1603 9973.3583984375 292 286.071 3029.08984375 88 345.6024 2139.96630859375 62 351.3104 2390.568115234375 69 352.1563 3707.479248046875 108 //

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