ACCESSION: MSBNK-AAFC-AC000793
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 211.1447
MS$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$SPLASH: splash10-08fr-2290000000-339042bcba7f560f3476
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.097 C5H12N1+ 6.55
  205.0493 C11H9O4+ -1.11
  216.1021 C13H14N1O2+ 0.89
  223.0603 C11H11O5+ 0.94
  286.0734 C15H12N1O5+ 8.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.845 1860.3941650390625 53
  75.0266 2281.937744140625 66
  82.7977 2194.44384765625 63
  86.0964 15135.33203125 444
  105.4606 2193.791748046875 63
  120.8132 2577.60546875 74
  121.0663 3058.474365234375 89
  143.0815 3165.974365234375 92
  157.097 4357.626953125 127
  179.8499 2710.173095703125 78
  202.7455 2526.434326171875 73
  205.0495 15039.6650390625 442
  211.1447 33938.1796875 999
  216.1019 9764.6298828125 286
  223.0601 5234.984375 153
  225.1603 9973.3583984375 292
  286.071 3029.08984375 88
  345.6024 2139.96630859375 62
  351.3104 2390.568115234375 69
  352.1563 3707.479248046875 108
//