MassBank Record: AC000886

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Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000886
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 113.023
MS$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$SPLASH: splash10-01y9-9610000000-019a321306f1f2bcdd22
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  135.0438 C8H7O2- -9.98
  150.031 C8H6O3- -8.21
  151.0388 C8H7O3- -8.33
  157.013 C6H5O5- -7.81
  163.0753 C10H11O2- -7.06
  168.0417 C8H8O4- -6.51
  173.0596 C11H9O2- -6.93
  175.0237 C6H7O6- -6.22
  175.0753 C11H11O2- -6.58
  187.0755 C12H11O2- -5.09
  189.0911 C12H13O2- -5.31
  193.0344 C6H9O7- -4.92
  199.0754 C13H11O2- -5.28
  201.0913 C13H13O2- -4.0
  203.0706 C12H11O3- -3.75
  205.0861 C12H13O3- -4.46
  217.0863 C13H13O3- -3.29
  219.1021 C13H15O3- -2.58
  229.0865 C14H13O3- -2.24
  247.0972 C14H15O4- -1.52
  265.1079 C14H17O5- -0.9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.0331 79290.3671875 57
  59.0124 593430.9375 437
  71.0123 975080.3125 719
  72.9916 703461.5625 518
  73.028 171311.84375 125
  75.0072 1336240.375 986
  85.028 1227422.5 906
  87.0072 456095.875 336
  89.0229 349816.125 257
  95.0124 164435.9375 120
  99.0073 278058.625 204
  101.0229 247077.15625 181
  103.0022 304835.09375 224
  107.0488 47539.17578125 34
  113.023 1353234.25 999
  115.0023 111114.484375 81
  117.0179 155412.140625 113
  122.036 53124.34765625 38
  123.0437 172789.9375 126
  129.0179 75046.4296875 54
  131.0336 126704.5 92
  133.0128 90237.9453125 65
  135.0451 43661.6328125 31
  138.0308 53257.91015625 38
  150.0322 377769.0625 278
  151.0401 63360.203125 45
  157.0142 82279.1328125 59
  163.0765 70001.1015625 50
  168.0428 180635.28125 132
  173.0608 56781.09765625 40
  175.0248 67900.3203125 49
  175.0765 355260.8125 261
  187.0765 70085.5 50
  189.0921 64561.6953125 46
  193.0354 201912.125 148
  199.0765 59768.640625 43
  201.0921 78623.15625 57
  203.0714 68244.421875 49
  205.087 74178.265625 53
  217.087 280735.84375 206
  219.1027 68191.828125 49
  229.087 236862.3125 174
  247.0976 179775.265625 131
  265.1081 284494.84375 209
  471.1503 119998.9453125 87
//