MassBank Record: AC000795



 Ochratoxin B; 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: AC000795
RECORD_TITLE: Ochratoxin B; 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$NAME: Ochratoxin B CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 3.35 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 86.0972 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: splash10-052u-9542000000-a530d170fb22be555ef1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 72.0814 C4H10N1+ 8.55 86.0972 C5H12N1+ 8.87 98.0609 C5H8N1O1+ 8.75 176.0503 C13H6N1+ 4.66 204.102 C12H14N1O2+ 0.45 205.0497 C11H9O4+ 0.84 216.1022 C13H14N1O2+ 1.35 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 55.055 1998.1800537109375 118 57.8862 1918.6392822265625 113 69.0707 2381.383056640625 141 72.0808 2201.934814453125 130 74.2148 2720.051025390625 161 75.0267 3457.701171875 206 81.0707 3532.588134765625 210 86.0964 16696.6015625 999 97.7685 1915.05517578125 113 98.06 4300.916015625 256 127.0875 2356.68701171875 140 143.0819 9722.595703125 581 157.0967 4225.94482421875 252 176.0495 2355.277587890625 140 176.6252 2392.574951171875 142 183.1488 2401.288330078125 142 204.1019 3387.700927734375 201 205.0495 11398.701171875 681 216.1019 5344.3671875 319 285.5486 2477.638671875 147 321.4725 2766.852294921875 164 335.8794 2378.936767578125 141 357.3682 2663.534423828125 158 363.3646 2438.78125 145 //

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