ACCESSION: MSBNK-AAFC-AC000151
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$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: splash10-029b-2960000000-0be40da3600cefe2f03f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
71.0132 C3H3O2+ 6.31
85.065 C5H9O1+ 2.37
93.07 C7H9+ 1.2
95.0492 C6H7O1+ 0.57
95.0857 C7H11+ 1.68
97.0648 C6H9O1+ 0.02
105.0698 C8H9+ -0.84
107.0491 C7H7O1+ -0.43
109.0647 C7H9O1+ -0.9
119.0852 C9H11+ -2.86
121.0644 C8H9O1+ -3.29
123.0437 C7H7O2+ -2.89
123.0801 C8H11O1+ -2.84
125.0593 C7H9O2+ -3.26
131.0849 C10H11+ -4.88
133.0642 C9H9O1+ -4.49
133.1006 C10H13+ -4.45
135.0797 C9H11O1+ -5.55
137.0593 C8H9O2+ -2.98
141.0541 C7H9O3+ -3.67
143.085 C11H11+ -3.77
145.0639 C10H9O1+ -6.19
145.1006 C11H13+ -4.08
147.0797 C10H11O1+ -5.1
147.1162 C11H15+ -4.38
149.0952 C10H13O1+ -6.05
155.0846 C12H11+ -6.06
157.1004 C12H13+ -5.04
159.0797 C11H11O1+ -4.71
159.116 C12H15+ -5.3
161.0953 C11H13O1+ -4.98
163.0745 C10H11O2+ -5.27
169.1004 C13H13+ -4.68
171.0798 C12H11O1+ -3.8
171.1159 C13H15+ -5.52
173.0953 C12H13O1+ -4.63
175.0751 C11H11O2+ -1.49
175.1109 C12H15O1+ -4.88
177.0901 C11H13O2+ -5.15
181.1002 C14H13+ -5.48
185.0952 C13H13O1+ -4.87
186.103 C13H14O1+ -4.99
187.1108 C13H15O1+ -5.1
189.0902 C12H13O2+ -4.29
189.1266 C13H17O1+ -4.26
191.1057 C12H15O2+ -5.04
197.0952 C14H13O1+ -4.58
199.1108 C14H15O1+ -4.79
201.09 C13H13O2+ -5.03
203.1057 C13H15O2+ -4.75
204.1135 C13H16O2+ -4.85
205.1214 C13H17O2+ -4.47
209.0952 C15H13O1+ -4.31
215.1057 C14H15O2+ -4.48
217.1212 C14H17O2+ -5.14
221.1156 C13H17O3+ -7.35
227.1055 C15H15O2+ -5.13
233.116 C14H17O3+ -5.26
235.1317 C14H19O3+ -5.01
245.116 C15H17O3+ -5.0
263.1265 C15H19O4+ -4.89
281.1371 C15H21O5+ -4.45
287.1263 C17H19O4+ -5.18
305.1371 C17H21O5+ -4.1
323.1472 C17H23O6+ -5.3
329.1731 C20H25O4+ -4.99
347.1835 C20H27O5+ -5.2
365.1939 C20H29O6+ -5.39
407.2051 C22H31O7+ -3.27
425.2147 C22H33O8+ -5.39
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0705 988926.0625 305
71.0128 105500.5234375 31
85.0648 3227902.25 999
93.0699 354603.65625 108
95.0491 369394.75 113
95.0855 104275.15625 31
97.0648 234264.734375 71
105.0699 1385884.875 428
107.0491 172694.875 52
109.0648 317380.84375 97
119.0855 245225.078125 74
121.0648 1968983.625 608
123.0441 145663.125 44
123.0804 199137.4375 60
125.0597 387811.625 119
131.0855 268832.46875 82
133.0648 141215.25 42
133.1012 193861.703125 59
135.0804 121799.7890625 36
137.0597 200998.78125 61
141.0546 108606.546875 32
143.0855 464182.34375 142
145.0648 124657.140625 37
145.1012 535896.875 165
147.0804 220299.71875 67
147.1168 164077.4375 49
149.0961 137959.609375 41
155.0855 144292.34375 43
157.1012 1111629.25 343
159.0804 505741.125 155
159.1168 501307.625 154
161.0961 592201.25 182
163.0754 193351.125 58
169.1012 439818.125 135
171.0804 229540.109375 70
171.1168 817104.5625 252
173.0961 1021778.9375 315
175.0754 136274.734375 41
175.1118 926695.5 286
177.091 277978.5625 85
181.1012 561041.8125 172
185.0961 859371.625 265
186.1039 209055.03125 63
187.1118 847590.0 261
189.091 175360.375 53
189.1274 403647.03125 124
191.1067 122457.1015625 36
197.0961 840050.125 259
199.1118 1948575.125 602
201.091 189612.21875 57
203.1067 844024.75 260
204.1145 106127.7265625 31
205.1223 321657.75 98
209.0961 412311.0 126
215.1067 1500104.25 463
217.1223 1217146.875 376
221.1172 134063.15625 40
227.1067 1804085.875 557
233.1172 644097.625 198
235.1329 299710.34375 91
245.1172 3178761.75 983
263.1278 3187532.25 986
281.1384 676666.625 208
287.1278 246136.515625 75
305.1384 492594.1875 151
323.1489 403085.21875 123
329.1747 147730.703125 44
347.1853 208519.265625 63
365.1959 163709.359375 49
407.2064 371034.4375 113
425.217 693079.375 213
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