ACCESSION: MSBNK-AAFC-AC000884
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 25; 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 25(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$SPLASH: splash10-00di-2300900000-579decfdd94eeb488adb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  175.0237 C6H7O6- -6.22
  193.0344 C6H9O7- -4.92
  265.1079 C14H17O5- -0.9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0124 276531.78125 31
  71.0123 396336.21875 45
  72.9916 393933.53125 45
  75.0072 923064.0625 107
  85.028 505415.15625 58
  103.0022 338922.0625 38
  113.023 1476383.0 171
  175.0248 395837.25 45
  193.0354 974546.4375 113
  265.1081 454248.15625 52
  471.1505 8544901.0 999
//