ACCESSION: MSBNK-AAFC-AC000369
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+FA]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
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$CHROMATOGRAPHY: RETENTION_TIME 2.2
AC$CHROMATOGRAPHY: NAPS_RTI 465
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 427.1572
MS$FOCUSED_ION: PRECURSOR_M/Z 503.177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-004i-5590600000-0c8932c067be1f4faa0b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  168.0417 C8H8O4+ -6.51
  173.0601 C11H9O2+ -4.04
  175.0748 C11H11O2+ -9.44
  187.0747 C12H11O2+ -9.37
  217.0852 C13H13O3+ -8.36
  229.0854 C14H13O3+ -7.05
  247.0975 C14H15O4+ -0.31
  259.0964 C15H15O4+ -4.54
  265.1083 C14H17O5+ 0.61
  277.1072 C15H17O5+ -3.38
  409.1518 C20H25O9+ 3.46
  427.1572 C20H27O10+ -8.77
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.0121 415649.875 269
  71.012 348733.84375 225
  89.0222 562384.5625 364
  101.0226 386927.09375 250
  113.0224 200499.671875 129
  119.0332 271295.5625 175
  123.0438 79907.46875 50
  168.0428 99863.59375 63
  173.0608 95893.8828125 61
  175.0765 168247.578125 108
  187.0765 51637.48828125 32
  205.0842 371832.625 240
  217.087 219650.1875 141
  229.087 319427.0625 206
  247.0976 871522.625 565
  259.0976 105091.15625 67
  265.1081 204452.390625 131
  277.1081 187441.40625 120
  409.1504 58347.19140625 36
  427.1609 1538779.125 999
//