ACCESSION: MSBNK-AAFC-AC000366
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 175.0751
MS$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$SPLASH: splash10-002r-3900000000-e2bc0082124c7b110de2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0548 C6H7+ 7.13
81.034 C5H5O1+ 6.24
83.0498 C5H7O1+ 7.87
91.0546 C7H7+ 4.0
93.0704 C7H9+ 5.5
95.05 C6H7O1+ 8.98
95.0861 C7H11+ 5.89
97.0291 C5H5O2+ 7.17
97.0653 C6H9O1+ 5.17
105.0706 C8H9+ 6.78
107.0502 C7H7O1+ 9.85
109.0292 C6H5O2+ 7.3
109.0649 C7H9O1+ 0.94
117.07 C9H9+ 0.96
119.0496 C8H7O1+ 3.81
119.0866 C9H11+ 8.9
121.0647 C8H9O1+ -0.81
123.0446 C7H7O2+ 4.42
124.0515 C7H8O2+ -3.08
125.0603 C7H9O2+ 4.73
129.0701 C10H9+ 1.64
131.0852 C10H11+ -2.59
133.0648 C9H9O1+ 0.02
133.1012 C10H13+ 0.06
135.0806 C9H11O1+ 1.11
137.0603 C8H9O2+ 4.32
141.0701 C11H9+ 1.5
142.0784 C11H10+ 4.83
143.0861 C11H11+ 3.91
145.0643 C10H9O1+ -3.43
145.1008 C11H13+ -2.7
146.0722 C10H10O1+ -2.9
147.0804 C10H11O1+ -0.34
149.0958 C10H13O1+ -2.03
151.0753 C9H11O2+ -0.4
154.0784 C12H10+ 4.45
155.0865 C12H11+ 6.19
157.1012 C12H13+ 0.05
159.0803 C11H11O1+ -0.94
159.1168 C12H15+ -0.28
161.0592 C10H9O2+ -3.15
161.0959 C11H13O1+ -1.25
162.0663 C10H10O2+ -7.61
163.0769 C10H11O2+ 9.44
165.0926 C10H13O2+ 9.62
167.0863 C13H11+ 4.55
169.1018 C13H13+ 3.6
170.0738 C12H10O1+ 6.91
171.0796 C12H11O1+ -4.97
173.0968 C12H13O1+ 4.03
174.0686 C11H10O2+ 6.12
175.0751 C11H11O2+ -1.49
175.1124 C12H15O1+ 3.69
177.0919 C11H13O2+ 5.01
185.0969 C13H13O1+ 4.31
187.0761 C12H11O2+ 3.96
188.0825 C12H12O2+ -3.65
189.092 C12H13O2+ 5.22
198.0665 C13H10O2+ -5.22
201.0912 C13H13O2+ 0.93
203.1078 C13H15O2+ 5.59
213.0904 C14H13O2+ -2.87
231.1024 C14H15O3+ 3.57
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
54.2819 2413.959716796875 38
55.0188 6354.3515625 102
57.0344 3810.43701171875 60
67.055 4988.64697265625 80
67.2796 2366.15869140625 37
69.0343 39386.3984375 638
71.0502 3100.221435546875 49
79.0542 20759.919921875 336
81.0335 10233.998046875 165
81.0708 22516.140625 364
83.0491 6145.80810546875 98
85.0293 41358.3984375 671
91.0542 17240.1015625 279
93.0699 14613.001953125 236
95.0491 13371.6689453125 216
95.0855 4290.33203125 68
97.0284 5256.25732421875 84
97.0648 19249.681640625 311
105.0699 19596.849609375 317
107.0491 16611.736328125 268
109.0284 6609.00048828125 106
109.0648 28065.380859375 455
111.2961 2769.01416015625 43
116.696 2481.787841796875 39
117.0699 6249.80419921875 100
119.0491 3630.67529296875 57
119.0855 16900.208984375 273
121.0648 22690.912109375 367
123.0441 6079.693359375 97
124.0519 2551.1650390625 40
125.0597 27506.314453125 445
128.0635 3259.222900390625 51
129.0699 5887.20458984375 94
131.0855 17117.35546875 277
133.0648 4899.7451171875 78
133.1012 4239.64111328125 67
135.0804 6091.46142578125 97
137.0597 48543.68359375 787
141.0699 3738.572509765625 59
142.0777 18072.45703125 292
143.0855 10250.7841796875 165
145.0648 5364.26904296875 86
145.1012 13204.556640625 213
146.0726 3769.19580078125 60
147.0804 17687.857421875 286
149.0961 5761.79052734375 92
151.0754 3352.1591796875 53
154.0777 3885.152587890625 62
155.0855 3617.9072265625 57
157.1012 19770.5234375 320
159.0804 21681.701171875 351
159.1168 4083.948486328125 65
161.0597 28514.630859375 462
161.0961 22740.416015625 368
162.0675 3639.84814453125 58
163.0754 5106.80419921875 81
165.091 4398.6259765625 70
167.0855 2930.093505859375 46
169.1012 2933.82080078125 46
170.0726 4548.97705078125 72
171.0804 10102.3369140625 163
173.0961 18023.451171875 291
174.0675 3926.67724609375 62
175.0754 61543.37109375 999
175.1118 5749.03662109375 92
177.091 16948.056640625 274
185.0961 17911.861328125 290
187.0754 4410.4326171875 70
188.0832 5456.9423828125 87
189.091 38327.19921875 621
198.0675 13819.0146484375 223
201.091 9762.9013671875 157
203.1067 13066.1474609375 211
213.091 13488.8125 218
231.1016 13341.5673828125 215
292.3377 2989.977783203125 47
//
