MassBank Record: AC000794



 Ochratoxin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000794
RECORD_TITLE: Ochratoxin B; 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$NAME: Ochratoxin B CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 3.35 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 211.144 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: splash10-0bt9-4590000000-154523bc90f160ff3569 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0971 C5H12N1+ 7.71 142.0723 C3H12N1O5+ 9.25 205.0502 C11H9O4+ 3.28 216.1032 C13H14N1O2+ 5.98 223.0602 C11H11O5+ 0.49 231.0642 C13H11O4+ -4.24 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 59.5561 2283.619873046875 107 62.6089 2273.927001953125 107 63.1393 2034.2662353515625 95 72.0816 2540.73828125 119 80.8296 2070.106689453125 97 84.0219 2127.397705078125 100 86.0964 10782.4306640625 512 99.8447 2284.084716796875 107 120.0901 2188.93359375 103 141.1026 2533.017822265625 119 142.071 2241.64501953125 105 143.0816 11014.8095703125 523 146.8225 2542.3583984375 120 157.0971 12375.7890625 588 205.0495 18029.650390625 857 211.144 21000.318359375 999 216.1019 4518.34228515625 214 223.0601 3472.020751953125 164 231.0652 2506.91162109375 118 337.9971 2769.09423828125 130 //

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