ACCESSION: MSBNK-AAFC-AC000792
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 211.1444
MS$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$SPLASH: splash10-03dr-1192000000-2e13d9a73789845acae2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0971 C5H12N1+ 7.71
  205.0499 C11H9O4+ 1.81
  223.0601 C11H11O5+ 0.04
  239.1385 C9H21N1O6+ 9.07
  286.0718 C15H12N1O5+ 2.85
  324.1222 C19H18N1O4+ -2.57
  340.1174 C19H18N1O5+ -1.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.8094 2131.97509765625 61
  75.5812 1920.84130859375 55
  86.0964 5708.41064453125 167
  91.0964 2167.7822265625 62
  109.7534 2308.330322265625 67
  111.7778 2108.785400390625 61
  123.1208 2384.492431640625 69
  172.4586 2800.072998046875 81
  205.0495 15040.8515625 442
  211.1444 30213.322265625 890
  223.0601 5619.498046875 164
  225.1599 5667.8701171875 166
  239.1363 10173.5595703125 299
  286.071 3088.2998046875 90
  295.9094 2270.78759765625 66
  324.123 2882.86767578125 84
  324.2291 4381.98583984375 128
  340.1179 12191.8173828125 358
//