ACCESSION: MSBNK-AAFC-AC000235
RECORD_TITLE: T-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$NAME: T-2 Toxin
CH$NAME: Fusariotoxin T 2
CH$NAME: Insariotoxin
CH$NAME: T-2 mycotoxin
CH$NAME: (2alpha,3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H34O9
CH$EXACT_MASS: 466.22027
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
CH$LINK: INCHIKEY
BXFOFFBJRFZBQZ-QYWOHJEZSA-N
CH$LINK: CAS
21259-20-1
CH$LINK: PUBCHEM
CID:5284461
CH$LINK: CHEMSPIDER
58828722
CH$LINK: KNAPSACK
C00003192
CH$LINK: COMPTOX
DTXSID6021298
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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 85.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 467.227
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$SPLASH: splash10-00rb-2930000000-286f3e8f1dc4bacfde90
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
69.034 C4H5O1+ 7.33
85.0651 C5H9O1+ 3.55
93.0701 C7H9+ 2.28
95.0492 C6H7O1+ 0.57
95.0857 C7H11+ 1.68
97.0649 C6H9O1+ 1.05
105.07 C8H9+ 1.07
107.0492 C7H7O1+ 0.5
109.0647 C7H9O1+ -0.9
119.049 C8H7O1+ -1.23
119.0857 C9H11+ 1.34
121.0646 C8H9O1+ -1.64
123.0439 C7H7O2+ -1.27
123.08 C8H11O1+ -3.66
125.0595 C7H9O2+ -1.66
129.0695 C10H9+ -3.01
131.0853 C10H11+ -1.83
133.0641 C9H9O1+ -5.25
133.1006 C10H13+ -4.45
135.0802 C9H11O1+ -1.85
137.0594 C8H9O2+ -2.25
139.0751 C8H11O2+ -1.87
141.0543 C7H9O3+ -2.25
141.0697 C11H9+ -1.33
142.0776 C11H10+ -0.8
143.085 C11H11+ -3.77
145.0643 C10H9O1+ -3.43
145.1007 C11H13+ -3.39
147.0799 C10H11O1+ -3.74
147.1164 C11H15+ -3.02
149.0594 C9H9O2+ -2.07
149.0961 C10H13O1+ -0.01
155.0846 C12H11+ -6.06
156.0928 C12H12+ -3.63
157.1005 C12H13+ -4.4
159.0798 C11H11O1+ -4.09
159.1161 C12H15+ -4.68
161.0957 C11H13O1+ -2.5
163.075 C10H11O2+ -2.21
166.0777 C13H10+ -0.08
169.1004 C13H13+ -4.68
171.08 C12H11O1+ -2.63
171.1161 C13H15+ -4.35
173.0954 C12H13O1+ -4.06
175.1111 C12H15O1+ -3.73
179.0848 C14H11+ -4.13
181.1003 C14H13+ -4.93
183.0798 C13H11O1+ -3.55
185.0954 C13H13O1+ -3.79
187.111 C13H15O1+ -4.03
189.1266 C13H17O1+ -4.26
191.1057 C12H15O2+ -5.04
197.0954 C14H13O1+ -3.56
199.111 C14H15O1+ -3.79
203.106 C13H15O2+ -3.27
205.1222 C13H17O2+ -0.57
209.0961 C15H13O1+ -0.01
215.1059 C14H15O2+ -3.55
217.1216 C14H17O2+ -3.3
227.1057 C15H15O2+ -4.24
233.1163 C14H17O3+ -3.97
235.133 C14H19O3+ 0.52
245.1163 C15H17O3+ -3.78
263.1268 C15H19O4+ -3.75
287.1268 C17H19O4+ -3.44
305.1367 C17H21O5+ -5.41
323.1482 C17H23O6+ -2.2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
57.0706 209454.875 726
69.0335 13108.8291015625 44
85.0648 288057.65625 999
93.0699 49275.625 170
95.0491 66684.796875 230
95.0855 16808.921875 57
97.0648 30915.384765625 106
105.0699 125223.5703125 433
107.0491 42951.51953125 148
109.0648 37439.26953125 128
119.0491 18541.904296875 63
119.0855 24583.1328125 84
121.0648 246380.453125 854
123.0441 43212.73046875 149
123.0804 38385.76953125 132
125.0597 78559.7109375 271
129.0699 23713.5625 81
131.0855 31400.7890625 108
133.0648 16785.1484375 57
133.1012 25917.63671875 88
135.0804 18549.9375 63
137.0597 27465.947265625 94
139.0754 13942.9873046875 47
141.0546 22858.765625 78
141.0699 17223.197265625 58
142.0777 19496.375 66
143.0855 90635.0390625 313
145.0648 24017.060546875 82
145.1012 75249.890625 260
147.0804 19770.5234375 67
147.1168 19179.703125 65
149.0597 15121.41796875 51
149.0961 13404.353515625 45
155.0855 27638.751953125 94
156.0934 28932.0390625 99
157.1012 134798.453125 466
159.0804 49736.2734375 171
159.1168 73925.25 255
161.0961 50671.28125 174
163.0754 14410.9873046875 49
166.0777 17254.73046875 58
167.0836 9547.9384765625 32
169.1012 135628.453125 469
171.0804 23588.072265625 80
171.1168 139919.078125 484
173.0961 102131.1640625 353
175.1118 50817.9375 175
179.0855 15843.6845703125 54
181.1012 84638.671875 292
183.0804 13345.2763671875 45
185.0961 233462.8125 809
187.1118 132387.4375 458
189.1274 43920.203125 151
191.1067 45248.2734375 156
197.0961 131451.03125 455
199.1118 267836.21875 928
203.1067 85735.703125 296
205.1223 16528.7421875 56
209.0961 61300.0078125 211
215.1067 207072.171875 717
217.1223 138049.28125 478
227.1067 184810.09375 640
233.1172 68202.4453125 235
235.1329 33757.85546875 116
245.1172 254825.328125 883
263.1278 126158.2109375 436
287.1278 18367.869140625 62
305.1384 68279.234375 236
323.1489 25665.56640625 88
//
