ACCESSION: MSBNK-AAFC-AC000365
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 189.092
MS$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$SPLASH: splash10-002r-2940000000-fbb0e341d88620975f11
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0548 C6H7+ 7.13
83.0498 C5H7O1+ 7.87
91.0546 C7H7+ 4.0
93.0704 C7H9+ 5.5
95.05 C6H7O1+ 8.98
97.0291 C5H5O2+ 7.17
97.0654 C6H9O1+ 6.2
105.0704 C8H9+ 4.87
107.0491 C7H7O1+ -0.43
109.0292 C6H5O2+ 7.3
109.0647 C7H9O1+ -0.9
111.0448 C6H7O2+ 6.7
117.07 C9H9+ 0.96
119.0866 C9H11+ 8.9
121.0659 C8H9O1+ 9.1
123.0446 C7H7O2+ 4.42
123.0808 C8H11O1+ 2.84
125.0601 C7H9O2+ 3.13
127.0401 C6H7O3+ 8.93
127.0754 C7H11O2+ 0.31
129.0701 C10H9+ 1.64
131.0866 C10H11+ 8.09
133.0648 C9H9O1+ 0.02
133.1012 C10H13+ 0.06
135.0806 C9H11O1+ 1.11
137.0604 C8H9O2+ 5.05
143.0861 C11H11+ 3.91
145.0659 C10H9O1+ 7.6
145.1008 C11H13+ -2.7
147.0804 C10H11O1+ -0.34
149.0595 C9H9O2+ -1.4
149.0958 C10H13O1+ -2.03
151.0383 C8H7O3+ -4.41
153.0549 C8H9O3+ 1.84
157.101 C12H13+ -1.22
159.0807 C11H11O1+ 1.57
159.1168 C12H15+ -0.28
161.0595 C10H9O2+ -1.29
161.0961 C11H13O1+ -0.01
162.0682 C10H10O2+ 4.11
163.0749 C10H11O2+ -2.82
165.0913 C10H13O2+ 1.74
167.0863 C13H11+ 4.55
171.0796 C12H11O1+ -4.97
173.0964 C12H13O1+ 1.72
175.0751 C11H11O2+ -1.49
175.112 C12H15O1+ 1.4
177.0921 C11H13O2+ 6.14
185.0968 C13H13O1+ 3.77
187.0761 C12H11O2+ 3.96
187.1125 C13H15O1+ 3.99
189.092 C12H13O2+ 5.22
191.1059 C12H15O2+ -4.0
197.0971 C14H13O1+ 5.06
198.0692 C13H10O2+ 8.41
201.0909 C13H13O2+ -0.56
203.1081 C13H15O2+ 7.07
213.0911 C14H13O2+ 0.41
215.1081 C14H15O2+ 6.68
219.1011 C13H15O3+ -2.16
221.1175 C13H17O3+ 1.24
231.1026 C14H15O3+ 4.44
233.1183 C14H17O3+ 4.61
249.1129 C14H17O4+ 3.07
251.1282 C14H19O4+ 1.64
261.1141 C15H17O4+ 7.52
279.1249 C15H19O5+ 7.89
297.1323 C15H21O6+ -3.23
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.0188 3292.225830078125 47
61.0295 3470.924072265625 50
61.7987 2200.700927734375 31
69.0343 30670.275390625 455
79.0542 12054.953125 178
81.0347 5071.97265625 74
81.0707 14241.6201171875 210
83.0491 3597.45556640625 52
85.0294 61421.6796875 912
91.0542 3780.2451171875 55
93.0699 14230.9140625 210
95.0491 10837.923828125 160
97.0284 5506.89892578125 80
97.0648 19829.728515625 293
105.0699 4789.83544921875 70
107.0491 4543.634765625 66
109.0284 10565.17578125 156
109.0648 26926.20703125 399
111.0441 4907.0927734375 71
117.0699 4063.604248046875 59
119.0855 3208.607177734375 46
120.2213 2549.5390625 36
121.0648 12256.1591796875 181
123.0441 13180.623046875 194
123.0804 3106.775146484375 45
125.0597 39076.1171875 579
127.039 5936.5546875 87
127.0754 2990.944580078125 43
129.0699 3126.005615234375 45
131.0855 6124.41015625 90
133.0648 12293.3583984375 181
133.1012 3971.60595703125 58
134.9868 2406.017333984375 34
135.0804 10429.283203125 154
137.0597 56013.31640625 831
138.2044 2577.81396484375 37
143.0855 3497.708740234375 51
145.0648 4037.71728515625 59
145.1012 10458.2568359375 154
147.0804 12572.4921875 185
149.0597 4967.2451171875 72
149.0961 5224.56689453125 76
151.039 3618.66357421875 52
153.0546 11905.6474609375 176
157.1012 15753.69921875 233
159.0804 15616.89453125 231
159.1168 11650.470703125 172
161.0597 24310.8828125 360
161.0709 2426.992919921875 35
161.0961 21582.61328125 319
162.0675 3051.263671875 44
163.0754 5442.36083984375 79
165.091 18036.728515625 267
167.0855 3780.6904296875 55
171.0804 10244.8798828125 151
173.0961 26657.591796875 395
175.0754 66051.21875 981
175.1118 22427.275390625 332
177.091 37034.30859375 549
184.4346 2576.1298828125 37
185.0961 34734.62890625 515
187.0754 6360.732421875 93
187.1118 14405.3740234375 213
189.091 67256.9296875 999
191.1067 11786.9443359375 174
197.0961 5501.458984375 80
198.0675 11857.99609375 175
201.091 30620.8671875 454
203.1067 61864.41015625 918
213.091 35983.16015625 534
215.1067 16726.8359375 247
219.1016 42745.25390625 634
221.1172 3198.21923828125 46
231.1016 66000.5078125 980
233.1172 3042.051025390625 44
249.1121 38760.25390625 575
251.1278 4274.87451171875 62
261.0861 2721.173583984375 39
261.1121 14465.08984375 214
272.884 2680.428466796875 38
279.1227 3690.6748046875 53
290.8311 2839.77978515625 41
297.1333 5301.3544921875 77
309.1032 3084.700927734375 44
//
