ACCESSION: MSBNK-AAFC-AC000368
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 20; 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 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$FOCUSED_ION: BASE_PEAK 427.1573
MS$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$SPLASH: splash10-056r-2340910000-8c63b30aeab918825bfd
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  119.0338 C4H7O4+ -9.81
  179.0553 C6H11O6+ -4.42
  229.0857 C14H13O3+ -5.74
  247.098 C14H15O4+ 1.72
  259.0967 C15H15O4+ -3.38
  265.1089 C14H17O5+ 2.87
  277.1077 C15H17O5+ -1.58
  409.1499 C20H25O9+ -1.19
  427.1573 C20H27O10+ -8.54
  439.1606 C21H27O10+ -0.79
  457.1707 C21H29O11+ -1.77
  503.1798 C22H31O13+ 5.6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.012 214614.328125 71
  71.0124 261424.09375 87
  89.0227 752949.75 253
  101.0231 371850.625 124
  113.0229 234636.40625 78
  119.035 537615.9375 180
  143.0332 108503.953125 35
  161.0439 142159.265625 47
  179.0561 231454.296875 77
  205.0848 580540.4375 195
  229.087 154454.15625 51
  247.0976 919831.625 310
  259.0976 180338.125 59
  265.1081 161167.84375 53
  277.1081 385667.1875 129
  409.1504 242676.859375 81
  427.1609 2957097.25 999
  439.1609 140032.5625 46
  457.1715 1149299.0 387
  503.177 543433.0625 182
//