ACCESSION: MSBNK-AAFC-AC000371
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-0adr-7940000000-b2c67ab67ca726c20e0f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
135.0441 C8H7O2+ -7.76
159.0805 C11H11O1+ -6.55
160.0517 C10H8O2+ -7.96
171.0801 C12H11O1+ -8.43
172.052 C11H8O2+ -5.66
173.06 C11H9O2+ -4.62
175.0749 C11H11O2+ -8.86
177.0916 C11H13O2+ -2.85
188.0468 C11H8O3+ -5.76
191.1059 C12H15O2+ -9.71
199.0748 C13H11O2+ -8.3
201.0903 C13H13O2+ -8.97
202.0618 C12H10O3+ -8.59
205.0868 C12H13O3+ -1.04
211.0762 C14H11O2+ -1.19
214.0623 C13H10O3+ -5.77
217.0852 C13H13O3+ -8.36
219.1011 C13H15O3+ -7.15
229.0853 C14H13O3+ -7.48
247.0973 C14H15O4+ -1.12
265.1087 C14H17O5+ 2.12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
57.033 21088.146484375 35
59.0121 584857.375 999
71.012 297641.875 507
72.9911 20969.8125 34
73.0278 27030.724609375 45
83.0122 23882.896484375 39
85.0281 105492.8046875 179
87.0073 19101.197265625 31
89.023 142136.4375 242
95.0123 34887.8828125 58
101.0225 78398.671875 133
107.0489 18779.490234375 31
113.0225 52053.6171875 88
121.0641 28429.09765625 47
122.0351 31076.91796875 52
123.0437 82504.9296875 140
125.0591 22557.783203125 37
135.0451 30929.8046875 51
137.0594 23477.712890625 39
149.0587 32036.40625 53
150.0297 56359.44140625 95
159.0815 24408.91015625 40
160.053 58823.94921875 99
161.0588 28564.587890625 47
163.0743 65442.1640625 110
171.0815 28746.78515625 48
172.053 32234.306640625 54
173.0608 102923.515625 174
175.0765 173596.296875 295
177.0921 38808.03125 65
186.0661 43547.296875 73
187.0741 97493.140625 165
188.0479 22505.607421875 37
189.0538 39380.59375 66
189.0902 85867.046875 145
190.0612 47247.66796875 79
191.1078 35746.3125 60
199.0765 110541.09375 188
201.0921 65151.3046875 110
202.0635 55263.1953125 93
203.0685 36466.6015625 61
205.087 57809.60546875 97
211.0765 20310.375 33
214.0635 87945.3828125 149
217.087 182121.671875 310
219.1027 53436.5234375 90
229.087 161141.53125 274
247.0976 44830.43359375 75
265.1081 21751.61328125 36
//
