ACCESSION: MSBNK-AAFC-AC000159
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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$FOCUSED_ION: PRECURSOR_M/Z 447.1984
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
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: splash10-0a4m-1910000000-f5074bdbf4af10fb6601
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.034 C4H5O1+ 7.33
71.0132 C3H3O2+ 6.31
79.0546 C6H7+ 4.6
81.0701 C6H9+ 2.62
83.0108 C2H4O2Na1+ 5.45
83.0495 C5H7O1+ 4.26
85.0287 C4H5O2+ 3.48
91.0545 C7H7+ 2.9
93.0701 C7H9+ 2.28
95.0494 C6H7O1+ 2.67
95.0858 C7H11+ 2.73
97.0649 C6H9O1+ 1.05
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
107.0855 C8H11+ -0.37
109.0648 C7H9O1+ 0.02
111.0436 C6H7O2+ -4.11
115.0541 C9H7+ -1.18
117.0697 C9H9+ -1.61
119.0488 C8H7O1+ -2.91
119.0853 C9H11+ -2.02
121.0644 C8H9O1+ -3.29
123.0435 C7H7O2+ -4.52
123.0802 C8H11O1+ -2.03
125.0591 C7H9O2+ -4.86
128.0618 C10H8+ -2.05
129.0695 C10H9+ -3.01
131.085 C10H11+ -4.12
133.0642 C9H9O1+ -4.49
133.1005 C10H13+ -5.2
135.08 C9H11O1+ -3.33
141.0692 C11H9+ -4.88
142.0773 C11H10+ -2.91
143.085 C11H11+ -3.77
144.0926 C11H12+ -5.32
145.0643 C10H9O1+ -3.43
145.1005 C11H13+ -4.77
147.0795 C10H11O1+ -6.46
147.1162 C11H15+ -4.38
154.0773 C12H10+ -2.69
155.0851 C12H11+ -2.84
156.0928 C12H12+ -3.63
157.1005 C12H13+ -4.4
158.0723 C11H10O1+ -2.05
159.08 C11H11O1+ -2.83
159.116 C12H15+ -5.3
161.0956 C11H13O1+ -3.12
165.0696 C13H9+ -1.74
166.0771 C13H10+ -3.7
167.0856 C13H11+ 0.36
169.1007 C13H13+ -2.91
171.0793 C12H11O1+ -6.72
171.1164 C13H15+ -2.59
172.0881 C12H12O1+ -1.02
173.0953 C12H13O1+ -4.63
174.1031 C12H14O1+ -4.76
175.1105 C10H16O1Na1+ 6.57
179.0847 C14H11+ -4.69
181.1004 C14H13+ -4.37
182.0722 C13H10O1+ -2.33
184.0874 C13H12O1+ -4.76
185.0952 C13H13O1+ -4.87
186.1027 C11H15O1Na1+ 6.32
187.0737 C10H12O2Na1+ 3.98
187.111 C13H15O1+ -4.03
189.0898 C10H14O2Na1+ 6.3
191.1061 C12H15O2+ -2.95
197.0955 C14H13O1+ -3.05
199.1109 C14H15O1+ -4.29
203.1062 C13H15O2+ -2.28
204.1142 C13H16O2+ -1.42
205.1213 C13H17O2+ -4.95
209.0953 C15H13O1+ -3.84
213.0876 C12H14O2Na1+ -4.73
215.1063 C14H15O2+ -1.69
227.1044 C13H16O2Na1+ 0.62
267.0984 C15H16O3Na1+ -2.88
285.1082 C15H18O4Na1+ -5.37
303.1191 C15H20O5Na1+ -3.94
327.1177 C17H20O5Na1+ -7.93
345.1295 C17H22O6Na1+ -3.93
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
67.0542 24258.01953125 141
69.0335 7245.46337890625 41
71.0128 12478.5673828125 72
79.0542 21683.701171875 126
81.0699 24215.103515625 141
83.0103 16020.265625 93
83.0491 19247.435546875 112
85.0284 19334.1796875 112
91.0542 54748.3203125 321
93.0699 46788.2421875 274
95.0491 79952.65625 470
95.0855 13244.8818359375 77
97.0648 14778.53515625 86
105.0699 169641.34375 999
107.0491 15447.4453125 90
107.0855 19280.072265625 112
109.0648 26537.076171875 155
111.0441 6221.30029296875 35
115.0542 15074.8740234375 87
117.0699 40866.33203125 239
119.0491 15512.767578125 90
119.077 5822.30029296875 33
119.0855 113462.375 667
121.0648 50957.921875 299
123.0441 16791.39453125 97
123.0804 15830.0029296875 92
125.0597 13276.4375 77
128.0621 32331.859375 189
129.0699 51724.828125 303
131.0855 85198.8046875 501
133.0648 17282.556640625 100
133.1012 27886.662109375 163
135.0804 14918.4912109375 86
141.0699 25826.611328125 151
142.0777 102249.953125 601
143.0855 92950.625 546
143.0954 5449.44189453125 31
144.0934 14108.6240234375 82
145.0648 19109.099609375 111
145.1012 97870.0078125 575
147.0804 24462.119140625 143
147.1168 20068.978515625 117
154.0777 15875.7744140625 92
155.0855 20205.724609375 118
156.0934 54033.46875 317
157.1012 108407.015625 638
158.0726 18700.599609375 109
159.0804 39365.28125 231
159.1168 49214.1953125 289
161.0961 20355.982421875 118
165.0699 17657.67578125 103
166.0777 12041.8095703125 69
167.0855 5797.869140625 33
169.1012 48038.96484375 282
171.0804 24855.46875 145
171.1168 26531.013671875 155
172.0883 15005.1728515625 87
173.0961 47723.8203125 280
174.1039 5594.59814453125 31
175.1093 29652.443359375 173
179.0855 6847.51904296875 39
181.1012 17384.560546875 101
182.0726 15962.86328125 93
184.0883 11093.146484375 64
185.0961 50837.984375 298
186.1015 11919.33203125 69
187.073 7146.61962890625 41
187.1118 35857.453125 210
189.0886 25644.388671875 150
191.1067 6941.54248046875 39
197.0961 17132.658203125 99
199.1118 22915.6796875 134
203.1067 49165.02734375 288
204.1145 13444.080078125 78
205.1223 28173.474609375 165
209.0961 14529.1669921875 84
213.0886 36337.06640625 213
215.1067 7425.35888671875 42
227.1043 17348.7265625 101
267.0992 20031.505859375 117
285.1097 43231.984375 253
303.1203 13378.5556640625 77
327.1203 28267.716796875 165
345.1309 70045.6171875 411
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