ACCESSION: MSBNK-AAFC-AC000363
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Deoxynivalenol-3-glucoside
CH$NAME: (3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₁H₃₀O₁₁
CH$EXACT_MASS: 458.17879
CH$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)CO)O)O)O)C)CO
CH$IUPAC: InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
CH$LINK: INCHIKEY PUMXWMGECQIOGB-SMSDQXDJSA-N
CH$LINK: CAS 131180-21-7
CH$LINK: PUBCHEM CID:71312510
CH$LINK: CHEMSPIDER 159174
CH$LINK: COMPTOX DTXSID10891865

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.2
AC$CHROMATOGRAPHY: NAPS_RTI 465
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 297.1324
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1855
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$SPLASH: splash10-0002-0090000000-e193518985c72bceb506
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0292 C4H5O2+ 9.36
  125.0601 C7H9O2+ 3.13
  137.0603 C8H9O2+ 4.32
  175.0753 C11H11O2+ -0.34
  189.0916 C12H13O2+ 3.11
  203.1077 C13H15O2+ 5.1
  213.0904 C14H13O2+ -2.87
  215.1081 C14H15O2+ 6.68
  219.1008 C13H15O3+ -3.53
  231.1023 C14H15O3+ 3.14
  233.1183 C14H17O3+ 4.61
  249.1134 C14H17O4+ 5.07
  251.1273 C14H19O4+ -1.94
  261.114 C15H17O4+ 7.14
  267.1232 C14H19O5+ 1.88
  279.1248 C15H19O5+ 7.53
  297.1324 C15H21O6+ -2.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  85.0284 26031.07421875 70
  125.0597 15998.841796875 43
  137.0597 28998.55859375 79
  175.0754 37949.71875 103
  189.091 33207.6484375 90
  203.1067 33953.08984375 92
  213.091 14681.54296875 39
  215.1067 14957.05078125 40
  219.1016 68213.2109375 187
  231.1016 142479.140625 392
  233.1172 17473.17578125 47
  249.1121 223783.328125 617
  251.1278 45152.8046875 123
  261.1121 59639.375 163
  267.1227 12781.189453125 34
  279.1227 66457.96875 182
  297.1333 361830.75 999
  411.1606 13019.0869140625 34
//