ACCESSION: MSBNK-AAFC-AC000791
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 370.1278
MS$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$SPLASH: splash10-00di-4049000000-d072fac852fb59bb883c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0972 C5H12N1+ 8.87
  205.0513 C14H7N1O1+ -4.47
  239.1387 C9H21N1O6+ 9.91
  329.1362 C19H21O5+ -6.53
  340.1182 C19H18N1O5+ 0.76
  370.1278 C20H20N1O6+ -1.9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0685 2009.8505859375 57
  55.4764 1870.3841552734375 53
  56.1739 1907.7713623046875 54
  62.9275 1910.8896484375 54
  65.5686 1862.53466796875 53
  68.4121 2197.684814453125 62
  73.1206 1834.180419921875 52
  73.7527 1896.930908203125 54
  79.5357 2144.317138671875 61
  80.5655 2397.657958984375 68
  86.0964 3274.06591796875 93
  95.5024 2322.869873046875 66
  111.9808 2119.564453125 60
  189.6709 2280.600341796875 65
  205.0522 4361.81591796875 125
  211.1445 11483.916015625 332
  239.1363 8291.9541015625 239
  306.8149 2476.1123046875 70
  324.228 5421.74951171875 156
  329.1384 3076.49462890625 88
  340.1179 13533.9091796875 391
  370.1285 25702.8671875 744
//