ACCESSION: MSBNK-AAFC-AC000153
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$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 121.0645
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: splash10-0ab9-2910000000-e80a806c375d33ba155d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
71.0132 C3H3O2+ 6.31
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
85.0287 C4H5O2+ 3.48
85.0651 C5H9O1+ 3.55
91.0543 C7H7+ 0.7
93.07 C7H9+ 1.2
95.0492 C6H7O1+ 0.57
95.0858 C7H11+ 2.73
97.0649 C6H9O1+ 1.05
105.0699 C8H9+ 0.11
107.0492 C7H7O1+ 0.5
107.0856 C8H11+ 0.56
109.0647 C7H9O1+ -0.9
111.0439 C6H7O2+ -1.4
113.0597 C6H9O2+ -0.07
117.0696 C9H9+ -2.46
119.0489 C8H7O1+ -2.07
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
123.0437 C7H7O2+ -2.89
123.0801 C8H11O1+ -2.84
125.0593 C7H9O2+ -3.26
128.0615 C10H8+ -4.39
129.0694 C10H9+ -3.78
131.0851 C10H11+ -3.36
133.0643 C9H9O1+ -3.74
133.1008 C10H13+ -2.95
135.0799 C9H11O1+ -4.07
137.0592 C8H9O2+ -3.71
139.0747 C8H11O2+ -4.75
141.0692 C11H9+ -4.88
142.0771 C11H10+ -4.32
143.085 C11H11+ -3.77
145.0642 C10H9O1+ -4.12
145.1006 C11H13+ -4.08
147.0798 C10H11O1+ -4.42
147.1163 C11H15+ -3.7
149.059 C9H9O2+ -4.75
149.0956 C10H13O1+ -3.37
154.0767 C12H10+ -6.58
155.0849 C12H11+ -4.13
156.0927 C12H12+ -4.27
157.0651 C11H9O1+ 1.92
157.1005 C12H13+ -4.4
158.0717 C11H10O1+ -5.85
159.0798 C11H11O1+ -4.09
159.1161 C12H15+ -4.68
161.0592 C10H9O2+ -3.15
161.0954 C11H13O1+ -4.36
161.1318 C12H17+ -4.32
163.0744 C10H11O2+ -5.89
165.0688 C13H9+ -6.59
166.077 C13H10+ -4.3
167.0849 C13H11+ -3.83
169.1004 C13H13+ -4.68
171.0796 C12H11O1+ -4.97
171.116 C13H15+ -4.93
172.0874 C12H12O1+ -5.09
173.0954 C12H13O1+ -4.06
175.0748 C11H11O2+ -3.2
175.1109 C12H15O1+ -4.88
177.0902 C11H13O2+ -4.59
179.0848 C14H11+ -4.13
181.1003 C14H13+ -4.93
182.0716 C13H10O1+ -5.62
183.0791 C13H11O1+ -7.37
184.0873 C13H12O1+ -5.3
185.0953 C13H13O1+ -4.33
186.1029 C13H14O1+ -5.52
187.1109 C13H15O1+ -4.56
189.0901 C12H13O2+ -4.82
189.1264 C13H17O1+ -5.32
191.1057 C12H15O2+ -5.04
197.0953 C14H13O1+ -4.07
199.1109 C14H15O1+ -4.29
201.0901 C13H13O2+ -4.54
203.1059 C13H15O2+ -3.76
204.114 C13H16O2+ -2.4
205.1213 C13H17O2+ -4.95
209.0952 C15H13O1+ -4.31
212.0823 C14H12O2+ -4.18
215.1057 C14H15O2+ -4.48
217.1213 C14H17O2+ -4.68
227.1057 C15H15O2+ -4.24
233.1165 C14H17O3+ -3.11
235.1315 C14H19O3+ -5.86
245.116 C15H17O3+ -5.0
263.1266 C15H19O4+ -4.51
281.1372 C15H21O5+ -4.09
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
57.0705 1943392.875 831
67.0542 133904.359375 56
69.0335 164080.5 69
71.0128 173321.34375 73
79.0542 214572.40625 90
81.0699 175669.484375 74
83.0491 177455.828125 74
85.0284 110616.0390625 46
85.0648 2142954.25 916
90.9769 115775.515625 48
91.0542 239361.171875 101
93.0699 641294.0625 273
95.0491 570349.9375 243
95.0855 117761.1640625 49
97.0648 343835.96875 146
105.0699 2092165.125 894
107.0491 252642.515625 107
107.0855 157185.375 66
109.0648 451506.71875 192
111.0441 107253.09375 44
113.0597 80221.671875 33
117.0699 178723.203125 75
119.0491 134742.65625 56
119.0855 501762.9375 213
121.0648 2335704.0 999
123.0441 204197.234375 86
123.0804 214489.765625 90
125.0597 271816.65625 115
128.0621 113648.15625 47
129.0699 320337.3125 136
131.0855 642300.625 273
133.0648 275122.15625 116
133.1012 394455.375 167
135.0804 181906.90625 76
137.0597 227177.703125 96
139.0754 83819.28125 34
141.0699 118607.921875 49
142.0777 375852.84375 159
143.0855 1103463.875 471
145.0648 286369.1875 121
145.1012 970260.6875 414
147.0804 391497.03125 166
147.1168 339165.1875 144
149.0597 139845.71875 58
149.0961 156977.265625 66
154.0777 113047.453125 47
155.0855 275600.75 116
156.0934 428149.6875 182
157.0648 81703.5390625 33
157.1012 1440311.75 615
158.0726 140386.484375 59
159.0804 617491.625 263
159.1168 764856.5 326
161.0597 96100.875 40
161.0961 594549.1875 253
161.1325 119824.578125 50
163.0754 181654.765625 76
165.0699 100015.6875 41
166.0777 255113.03125 108
167.0855 127070.765625 53
169.1012 666450.0625 284
171.0804 335234.0 142
171.1168 846610.5625 361
172.0883 149267.546875 62
173.0961 1040046.375 444
175.0754 142887.140625 60
175.1118 901264.9375 384
177.091 246737.328125 104
179.0855 126193.1171875 53
181.1012 575180.9375 245
182.0726 133917.765625 56
183.0804 86055.6640625 35
184.0883 245843.203125 104
185.0961 731711.625 312
186.1039 119676.0546875 50
187.1118 636348.4375 271
189.091 161021.828125 67
189.1274 287953.3125 122
191.1067 146866.125 61
197.0961 641640.75 273
199.1118 1319620.375 563
201.091 144977.75 61
203.1067 440469.4375 187
204.1145 142208.921875 59
205.1223 133802.65625 56
209.0961 297576.34375 126
212.0832 121935.765625 51
215.1067 551813.5 235
217.1223 584106.3125 249
227.1067 528615.625 225
233.1172 156396.765625 65
235.1329 104503.6875 43
245.1172 728267.0 310
263.1278 589939.125 251
281.1384 93990.171875 39
//
