ACCESSION: MSBNK-AAFC-AC000370
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 59.0121
MS$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$SPLASH: splash10-056r-6790100000-33091f830b63b09c13a7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  151.0389 C8H7O3+ -7.67
  168.0417 C8H8O4+ -6.51
  173.0604 C11H9O2+ -2.31
  175.075 C11H11O2+ -8.29
  187.0746 C12H11O2+ -9.9
  189.0903 C12H13O2+ -9.54
  201.0907 C13H13O2+ -6.98
  203.0712 C12H11O3+ -0.8
  205.0868 C12H13O3+ -1.04
  214.0625 C13H10O3+ -4.84
  217.085 C13H13O3+ -9.28
  219.1013 C13H15O3+ -6.23
  229.0855 C14H13O3+ -6.61
  235.0979 C13H15O4+ 1.38
  247.0975 C14H15O4+ -0.31
  259.0965 C15H15O4+ -4.15
  265.1083 C14H17O5+ 0.61
  277.1075 C15H17O5+ -2.3
  427.1573 C20H27O10+ -8.54
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.0121 503313.9375 999
  71.0119 313616.3125 622
  72.9911 21302.37109375 41
  83.0122 25284.181640625 49
  85.0273 65714.2421875 129
  89.023 346136.59375 686
  95.0123 28606.259765625 55
  101.0226 243630.03125 483
  111.043 19251.13671875 37
  113.0224 143694.96875 284
  119.0332 98655.84375 195
  123.0437 84274.25 166
  149.0587 26298.560546875 51
  150.0297 37697.2421875 73
  151.0401 25633.05078125 49
  152.0457 27256.142578125 53
  153.0537 39244.171875 76
  161.0588 28556.197265625 55
  163.0746 50443.42578125 99
  168.0428 31193.720703125 60
  173.0608 81065.90625 160
  173.0949 28864.4375 56
  175.0765 215632.5 427
  177.0893 40394.5625 79
  187.0765 103358.3515625 204
  189.0538 36694.8984375 71
  189.0921 66087.2421875 130
  190.061 32169.830078125 62
  191.0683 34843.828125 68
  199.0744 90901.3515625 179
  201.0921 83259.84375 164
  203.0714 54866.04296875 108
  205.087 193310.546875 383
  214.0635 32524.791015625 63
  217.087 389989.96875 773
  219.1027 96235.6015625 190
  229.087 355079.78125 704
  235.0976 24969.97265625 48
  247.0976 392957.15625 779
  259.0976 33725.9375 66
  265.1081 163404.6875 323
  277.1081 30905.978515625 60
  427.1609 255134.125 505
//