ACCESSION: MSBNK-AAFC-AC000364
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; 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 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$FOCUSED_ION: BASE_PEAK 231.1024
MS$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$SPLASH: splash10-0012-1590000000-ef297936e2b8381dffa3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  93.0704 C7H9+ 5.5
  95.05 C6H7O1+ 8.98
  97.0291 C5H5O2+ 7.17
  97.0654 C6H9O1+ 6.2
  99.0445 C5H7O2+ 4.48
  107.0502 C7H7O1+ 9.85
  109.0292 C6H5O2+ 7.3
  109.0649 C7H9O1+ 0.94
  121.0647 C8H9O1+ -0.81
  125.06 C7H9O2+ 2.33
  127.0387 C6H7O3+ -2.09
  137.0604 C8H9O2+ 5.05
  147.0804 C10H11O1+ -0.34
  153.0549 C8H9O3+ 1.84
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0592 C10H9O2+ -3.15
  161.0961 C11H13O1+ -0.01
  165.091 C10H13O2+ -0.07
  173.0966 C12H13O1+ 2.88
  175.0753 C11H11O2+ -0.34
  175.1124 C12H15O1+ 3.69
  177.092 C11H13O2+ 5.58
  185.0969 C13H13O1+ 4.31
  187.0761 C12H11O2+ 3.96
  187.113 C13H15O1+ 6.66
  189.0921 C12H13O2+ 5.75
  191.1059 C12H15O2+ -4.0
  197.0971 C14H13O1+ 5.06
  201.0913 C13H13O2+ 1.43
  203.1077 C13H15O2+ 5.1
  205.0853 C12H13O3+ -3.03
  213.0906 C14H13O2+ -1.93
  215.1074 C14H15O2+ 3.42
  217.1242 C14H17O2+ 8.68
  219.1015 C13H15O3+ -0.34
  231.1024 C14H15O3+ 3.57
  233.1183 C14H17O3+ 4.61
  249.1132 C14H17O4+ 4.27
  251.1288 C14H19O4+ 4.03
  261.114 C15H17O4+ 7.14
  267.1232 C14H19O5+ 1.88
  279.1244 C15H19O5+ 6.1
  297.132 C15H21O6+ -4.24
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  69.0342 22262.87890625 159
  79.0542 5866.05322265625 41
  81.0707 5323.5078125 37
  85.0294 43660.90625 312
  93.0699 4805.11474609375 33
  95.0491 6366.70361328125 44
  97.0284 4456.5537109375 31
  97.0648 12707.85546875 90
  99.0441 5312.275390625 37
  107.0491 6545.66064453125 46
  109.0284 13171.7841796875 93
  109.0648 19480.05859375 139
  121.0648 11513.5517578125 81
  125.0597 45536.99609375 326
  127.039 6226.10986328125 43
  137.0597 41443.4140625 297
  147.0804 5308.9287109375 37
  153.0546 12101.9169921875 86
  159.0804 16206.009765625 115
  159.1168 6134.8359375 43
  161.0597 10714.814453125 76
  161.0961 6558.96875 46
  165.091 24042.29296875 171
  173.0961 20726.27734375 148
  175.0754 52027.97265625 373
  175.1118 11864.8955078125 84
  177.091 33819.30859375 242
  185.0961 15972.6103515625 113
  187.0754 4668.6591796875 32
  187.1118 27395.896484375 196
  189.091 68958.546875 494
  191.1067 4902.119140625 34
  197.0961 5085.55810546875 35
  201.091 23937.708984375 171
  203.1067 89179.3359375 640
  205.0859 11241.076171875 79
  213.091 40061.21484375 287
  215.1067 21995.169921875 157
  217.1223 5613.97998046875 39
  219.1016 80845.0546875 580
  231.1016 139052.171875 999
  233.1172 12886.443359375 91
  243.1042 6063.42919921875 42
  249.1121 136637.859375 981
  251.1278 30815.6015625 220
  261.1121 47071.703125 337
  267.1227 5247.8212890625 36
  279.1227 25399.568359375 181
  297.1333 76178.0859375 546
//