ACCESSION: MSBNK-AAFC-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
//