MassBank Record: AC000887

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Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M-H]-

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

ACCESSION: AC000887
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 85.028
MS$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$SPLASH: splash10-00g0-9410000000-591046257358a5001bf3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  138.0309 C7H6O3- -9.65
  139.0388 C7H7O3- -9.05
  150.031 C8H6O3- -8.21
  160.0518 C10H8O2- -7.34
  163.0753 C10H11O2- -7.06
  168.0416 C8H8O4- -7.11
  173.0597 C11H9O2- -6.36
  175.0753 C11H11O2- -6.58
  187.0755 C12H11O2- -5.09
  189.0912 C12H13O2- -4.78
  199.0756 C13H11O2- -4.28
  201.0912 C13H13O2- -4.5
  202.0625 C12H10O3- -5.13
  203.0706 C12H11O3- -3.75
  205.0864 C12H13O3- -2.99
  214.0629 C13H10O3- -2.97
  217.0863 C13H13O3- -3.29
  229.0865 C14H13O3- -2.24
  247.0972 C14H15O4- -1.52
  265.1079 C14H17O5- -0.9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0331 81712.546875 80
  59.0124 466500.84375 465
  71.0123 881444.625 880
  72.9916 503451.4375 502
  73.028 133293.421875 132
  75.0072 903773.5625 902
  83.0124 41738.03125 40
  85.028 1000156.5625 999
  87.0073 306319.46875 305
  89.0229 162344.59375 161
  95.0124 131436.40625 130
  99.0073 168759.703125 167
  101.0229 104768.5703125 103
  103.0022 102896.5078125 101
  107.0488 45324.078125 44
  113.023 559289.625 558
  115.0022 60478.46875 59
  117.0179 61843.125 60
  122.0359 86647.4921875 85
  123.0438 127145.765625 126
  133.0128 33718.60546875 32
  138.0322 39362.265625 38
  139.0401 34464.63671875 33
  150.0322 333099.28125 332
  160.053 77494.8359375 76
  163.0765 72369.171875 71
  168.0428 59123.26171875 58
  173.0608 59039.12109375 58
  175.0765 249669.984375 248
  187.0765 66981.28125 65
  189.0921 77127.9140625 76
  199.0765 86986.828125 85
  201.0921 60379.625 59
  202.0635 48417.42578125 47
  203.0714 51213.66015625 50
  205.087 32233.171875 31
  214.0635 71908.34375 70
  217.087 188887.75 187
  229.087 121291.25 120
  247.0976 43619.46484375 42
  265.1081 55115.11328125 54
//