ACCESSION: MSBNK-AAFC-AC000152
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 85.065
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: splash10-0abj-2920000000-f237d26e534233faf07b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
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
85.065 C5H9O1+ 2.37
91.0543 C7H7+ 0.7
93.07 C7H9+ 1.2
95.0492 C6H7O1+ 0.57
95.0855 C7H11+ -0.42
97.0648 C6H9O1+ 0.02
105.0698 C8H9+ -0.84
107.0491 C7H7O1+ -0.43
107.0853 C8H11+ -2.24
109.0647 C7H9O1+ -0.9
111.0438 C6H7O2+ -2.31
117.0695 C9H9+ -3.31
119.0488 C8H7O1+ -2.91
119.0853 C9H11+ -2.02
121.0644 C8H9O1+ -3.29
123.0436 C7H7O2+ -3.71
123.0801 C8H11O1+ -2.84
125.0593 C7H9O2+ -3.26
129.0694 C10H9+ -3.78
131.0849 C10H11+ -4.88
133.0642 C9H9O1+ -4.49
133.1006 C10H13+ -4.45
135.0799 C9H11O1+ -4.07
137.0593 C8H9O2+ -2.98
141.0538 C7H9O3+ -5.8
141.069 C11H9+ -6.29
142.0771 C11H10+ -4.32
143.0849 C11H11+ -4.47
145.0643 C10H9O1+ -3.43
145.1005 C11H13+ -4.77
147.0797 C10H11O1+ -5.1
147.1162 C11H15+ -4.38
149.059 C9H9O2+ -4.75
149.0952 C10H13O1+ -6.05
155.0848 C12H11+ -4.77
156.0927 C12H12+ -4.27
157.1005 C12H13+ -4.4
158.0718 C11H10O1+ -5.21
159.0797 C11H11O1+ -4.71
159.116 C12H15+ -5.3
161.0953 C11H13O1+ -4.98
161.1318 C12H17+ -4.32
163.0746 C10H11O2+ -4.66
166.0768 C13H10+ -5.5
167.0847 C13H11+ -5.03
169.1003 C13H13+ -5.27
171.0794 C12H11O1+ -6.14
171.116 C13H15+ -4.93
172.0874 C12H12O1+ -5.09
173.0953 C12H13O1+ -4.63
175.0753 C11H11O2+ -0.34
175.1109 C12H15O1+ -4.88
177.0901 C11H13O2+ -5.15
179.0848 C14H11+ -4.13
181.1003 C14H13+ -4.93
184.0874 C13H12O1+ -4.76
185.0953 C13H13O1+ -4.33
186.1031 C13H14O1+ -4.45
187.1109 C13H15O1+ -4.56
189.0903 C12H13O2+ -3.77
189.1265 C13H17O1+ -4.79
191.1057 C12H15O2+ -5.04
197.0953 C14H13O1+ -4.07
199.1109 C14H15O1+ -4.29
201.09 C13H13O2+ -5.03
203.1057 C13H15O2+ -4.75
204.1133 C13H16O2+ -5.83
205.1214 C13H17O2+ -4.47
209.0952 C15H13O1+ -4.31
212.082 C14H12O2+ -5.59
215.1058 C14H15O2+ -4.02
217.1213 C14H17O2+ -4.68
227.1055 C15H15O2+ -5.13
233.1161 C14H17O3+ -4.83
235.1318 C14H19O3+ -4.58
245.116 C15H17O3+ -5.0
263.1266 C15H19O4+ -4.51
281.137 C15H21O5+ -4.8
305.1373 C17H21O5+ -3.44
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
57.0705 1995321.75 611
69.0335 157339.890625 47
71.0128 187392.375 56
79.0542 190590.75 57
81.0699 166078.890625 49
83.0491 182032.421875 54
85.0284 116308.0625 34
85.0648 3259997.0 999
91.0542 186324.96875 56
93.0699 551323.375 168
95.0491 618157.9375 188
95.0855 152882.03125 45
97.0648 365282.3125 111
105.0699 2124704.5 650
107.0491 252007.140625 76
107.0855 162320.40625 48
109.0648 467931.65625 142
111.0441 118354.109375 35
117.0699 150796.953125 45
119.0491 162030.5625 48
119.0855 499828.5 152
121.0648 2610632.0 799
123.0441 247595.875 74
123.0804 244208.46875 73
125.0597 451266.0 137
129.0699 251635.671875 76
131.0855 573511.3125 174
133.0648 231368.53125 69
133.1012 368469.25 112
135.0804 243855.84375 73
137.0597 240501.75 72
141.0546 111649.484375 33
141.0699 131343.671875 39
142.0777 213805.59375 64
143.0855 1106745.875 338
145.0648 264491.40625 80
145.1012 998349.375 305
147.0804 392393.09375 119
147.1168 329507.09375 100
149.0597 162795.5 48
149.0961 165088.84375 49
155.0855 229504.40625 69
156.0934 344699.125 104
157.1012 1650666.0 505
158.0726 152654.265625 45
159.0804 682390.1875 208
159.1168 791441.375 241
161.0961 694477.1875 212
161.1325 139160.640625 41
163.0754 197307.546875 59
166.0777 236512.40625 71
167.0855 119976.0859375 35
169.1012 666793.3125 203
171.0804 354331.6875 107
171.1168 1094966.5 334
172.0883 107925.390625 32
173.0961 1148603.75 351
175.0754 164018.515625 49
175.1118 1105693.0 338
177.091 328682.96875 99
179.0855 120109.0546875 35
181.1012 715267.875 218
184.0883 195337.171875 58
185.0961 990497.5 302
186.1039 162225.0625 48
187.1118 809204.25 247
189.091 212027.3125 64
189.1274 450334.40625 137
191.1067 155208.734375 46
197.0961 822987.0 251
199.1118 1796520.0 550
201.091 175541.921875 52
203.1067 678279.5625 207
204.1145 156994.109375 47
205.1223 199224.96875 60
209.0961 446509.28125 135
212.0832 131827.90625 39
215.1067 939390.6875 287
217.1223 1006562.3125 307
227.1067 1138602.5 348
233.1172 307297.15625 93
235.1329 176150.671875 53
245.1172 1429883.625 437
263.1278 1192043.125 364
281.1384 222084.984375 67
305.1384 109965.375 32
//
