ACCESSION: MSBNK-AAFC-AC000885
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE synthesized standard

CH$NAME: Deoxynivalenol 3-glucuronide
CH$COMPOUND_CLASS: Fungal metabolite; urinary conjugate
CH$FORMULA: C₂₁H₂₈O₁₂
CH$EXACT_MASS: 472.15805
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO
CH$IUPAC: InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
CH$LINK: INCHIKEY GRFAWUZMBBQEMX-IJNZYEPRSA-N
CH$LINK: PUBCHEM CID:102202100

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 2.22
AC$CHROMATOGRAPHY: NAPS_RTI 473
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 471.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 471.1513
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$SPLASH: splash10-00di-8920500000-123327638693244f3544
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  133.0129 C4H5O5- -9.97
  150.031 C8H6O3- -8.21
  157.013 C6H5O5- -7.81
  168.0417 C8H8O4- -6.51
  175.0237 C6H7O6- -6.22
  175.0753 C11H11O2- -6.58
  193.0344 C6H9O7- -4.92
  205.0861 C12H13O3- -4.46
  217.0863 C13H13O3- -3.29
  229.0864 C14H13O3- -2.68
  247.0972 C14H15O4- -1.52
  265.1079 C14H17O5- -0.9
  379.1398 C19H23O8- -0.06
  423.1297 C20H23O10- 0.13
  441.1404 C20H25O11- 0.44
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.0124 442837.96875 153
  71.0123 679087.375 235
  72.9916 566459.75 196
  73.028 151823.96875 51
  75.0072 1302732.875 452
  85.028 847752.3125 294
  87.0073 407279.34375 140
  89.0229 388691.53125 134
  95.0123 148268.78125 50
  99.0073 257083.828125 88
  101.0229 208571.984375 71
  103.0022 409468.8125 141
  113.023 1869244.625 650
  115.0023 111567.046875 37
  117.0179 167878.046875 57
  123.0438 108547.8828125 36
  129.0179 137604.796875 46
  131.0336 248999.015625 85
  133.0142 126339.734375 43
  150.0322 181483.5 62
  157.0142 196197.28125 67
  168.0428 276749.40625 95
  175.0248 321637.40625 111
  175.0765 289615.34375 99
  193.0354 861826.625 299
  205.087 95823.96875 32
  217.087 221688.1875 76
  229.087 205958.875 70
  247.0976 316531.28125 109
  265.1081 547131.6875 189
  379.1398 110441.546875 37
  423.1296 107881.0 36
  441.1402 105976.6875 35
  471.1505 2870230.25 999
//