ACCESSION: MSBNK-AAFC-AC000154
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: HT-2 Toxin
CH$NAME: 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H32O8
CH$EXACT_MASS: 424.20971
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
CH$LINK: INCHIKEY
PNKLMTPXERFKEN-MLXHEQMXSA-N
CH$LINK: CAS
26934-87-2
CH$LINK: PUBCHEM
CID:10093830
CH$LINK: CHEMSPIDER
8269366
CH$LINK: KNAPSACK
C00012651
CH$LINK: COMPTOX
DTXSID60891810
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$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 3.14
AC$CHROMATOGRAPHY: NAPS_RTI 931
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0699
MS$FOCUSED_ION: PRECURSOR_M/Z 425.2164
MS$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: splash10-0a4i-2900000000-f2394c0c85296ad8ee8f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.034 C4H5O1+ 7.33
71.0132 C3H3O2+ 6.31
79.0546 C6H7+ 4.6
81.0703 C6H9+ 5.08
83.0495 C5H7O1+ 4.26
85.0286 C4H5O2+ 2.31
85.0651 C5H9O1+ 3.55
91.0544 C7H7+ 1.8
93.07 C7H9+ 1.2
95.0493 C6H7O1+ 1.62
95.0856 C7H11+ 0.63
97.0649 C6H9O1+ 1.05
103.0544 C8H7+ 1.59
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
107.0854 C8H11+ -1.31
109.0647 C7H9O1+ -0.9
111.0441 C6H7O2+ 0.4
115.054 C9H7+ -2.05
117.0696 C9H9+ -2.46
119.0489 C8H7O1+ -2.07
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
121.1007 C9H13+ -4.06
123.0436 C7H7O2+ -3.71
123.0801 C8H11O1+ -2.84
125.0594 C7H9O2+ -2.46
128.0616 C10H8+ -3.61
129.0694 C10H9+ -3.78
130.0771 C10H10+ -4.72
131.0851 C10H11+ -3.36
133.0643 C9H9O1+ -3.74
133.1008 C10H13+ -2.95
135.08 C9H11O1+ -3.33
137.0592 C8H9O2+ -3.71
141.0693 C11H9+ -4.17
142.0772 C11H10+ -3.62
143.085 C11H11+ -3.77
144.0929 C11H12+ -3.23
145.0642 C10H9O1+ -4.12
145.1006 C11H13+ -4.08
147.0799 C10H11O1+ -3.74
147.1161 C11H15+ -5.06
149.0592 C9H9O2+ -3.41
149.0954 C10H13O1+ -4.71
153.0693 C12H9+ -3.84
154.0771 C12H10+ -3.99
155.0847 C12H11+ -5.42
156.0927 C12H12+ -4.27
157.0645 C11H9O1+ -1.9
157.1005 C12H13+ -4.4
158.0719 C11H10O1+ -4.58
159.0798 C11H11O1+ -4.09
159.116 C12H15+ -5.3
160.0875 C11H12O1+ -4.85
161.0955 C11H13O1+ -3.74
165.0692 C13H9+ -4.17
166.0769 C13H10+ -4.9
167.0851 C13H11+ -2.63
169.1003 C13H13+ -5.27
171.0795 C12H11O1+ -5.55
171.116 C13H15+ -4.93
172.0876 C12H12O1+ -3.93
173.0953 C12H13O1+ -4.63
175.1109 C12H15O1+ -4.88
177.0901 C11H13O2+ -5.15
179.0845 C14H11+ -5.81
181.1002 C14H13+ -5.48
182.0719 C13H10O1+ -3.98
184.0874 C13H12O1+ -4.76
185.0951 C13H13O1+ -5.41
187.1109 C13H15O1+ -4.56
189.0903 C12H13O2+ -3.77
189.1261 C13H17O1+ -6.91
197.0952 C14H13O1+ -4.58
199.1111 C14H15O1+ -3.28
203.1055 C13H15O2+ -5.73
209.095 C15H13O1+ -5.27
217.1214 C14H17O2+ -4.22
245.1156 C15H17O3+ -6.63
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
57.0705 2138333.75 872
67.0542 250652.390625 101
69.0335 192113.15625 77
71.0128 171557.984375 69
79.0542 401216.5625 162
81.0699 257128.140625 104
83.0491 178862.171875 72
85.0284 80814.484375 32
85.0648 677890.9375 275
91.0542 621605.6875 252
93.0699 710866.75 289
95.0491 671064.5 273
95.0855 139405.765625 55
97.0648 281117.28125 113
103.0542 130231.8046875 52
105.0699 2448079.5 999
107.0491 212471.328125 85
107.0855 203823.578125 82
109.0648 396924.53125 161
111.0441 78551.6875 31
115.0542 143967.265625 57
117.0699 366324.71875 148
119.0491 136522.484375 54
119.0855 753519.0625 306
121.0648 1904452.25 776
121.1012 81901.2421875 32
123.0441 134375.171875 53
123.0804 162963.109375 65
125.0597 158184.171875 63
128.0621 450621.875 183
129.0699 600857.75 244
130.0777 186318.265625 75
131.0855 755855.0625 307
133.0648 248796.5625 100
133.1012 386222.03125 156
135.0804 166684.890625 67
137.0597 119717.4296875 47
141.0699 350159.71875 142
142.0777 894531.6875 364
143.0855 1026856.9375 418
144.0934 148131.09375 59
145.0648 268576.09375 108
145.1012 907523.25 369
147.0804 318047.03125 128
147.1168 256429.59375 103
149.0597 97315.6875 38
149.0961 103523.9921875 41
153.0699 158334.875 63
154.0777 321379.0625 130
155.0855 328610.03125 133
156.0934 610652.375 248
157.0648 108139.4765625 43
157.1012 931336.5 379
158.0726 255498.265625 103
159.0804 442495.09375 179
159.1168 392769.0 159
160.0883 113796.65625 45
161.0961 329223.65625 133
165.0699 266924.9375 108
166.0777 352926.84375 143
167.0855 95848.765625 38
169.1012 459986.0625 186
171.0804 209361.09375 84
171.1168 391094.84375 158
172.0883 205279.703125 82
173.0961 465740.84375 189
175.1118 380236.09375 154
177.091 85047.6171875 33
179.0855 129323.5 51
181.1012 216061.390625 87
182.0726 191993.125 77
184.0883 223278.84375 90
185.0961 320941.53125 130
187.1118 191962.5 77
189.091 105171.953125 41
189.1274 94853.8515625 37
197.0961 195819.859375 78
199.1118 323388.15625 131
203.1067 104359.3671875 41
209.0961 115351.234375 46
217.1223 90668.09375 36
245.1172 86246.40625 34
//
