ACCESSION: MSBNK-AAFC-AC000234
RECORD_TITLE: T-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$NAME: T-2 Toxin
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 245.1162
MS$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$SPLASH: splash10-00kk-2892000000-f180064cd637a8ebe606
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0651 C5H9O1+ 3.55
  93.0701 C7H9+ 2.28
  95.0493 C6H7O1+ 1.62
  97.065 C6H9O1+ 2.08
  105.0699 C8H9+ 0.11
  107.0494 C7H7O1+ 2.37
  109.0649 C7H9O1+ 0.94
  121.0645 C8H9O1+ -2.46
  123.044 C7H7O2+ -0.46
  123.0801 C8H11O1+ -2.84
  125.0594 C7H9O2+ -2.46
  133.1006 C10H13+ -4.45
  137.0594 C8H9O2+ -2.25
  141.0543 C7H9O3+ -2.25
  143.0853 C11H11+ -1.68
  145.1004 C11H13+ -5.46
  157.1006 C12H13+ -3.77
  159.0797 C11H11O1+ -4.71
  159.1163 C12H15+ -3.42
  161.0955 C11H13O1+ -3.74
  167.0699 C9H11O3+ -2.21
  169.1003 C13H13+ -5.27
  171.1161 C13H15+ -4.35
  173.0954 C12H13O1+ -4.06
  175.1106 C12H15O1+ -6.59
  181.1006 C14H13+ -3.27
  183.1163 C14H15+ -2.97
  185.0953 C13H13O1+ -4.33
  187.1109 C13H15O1+ -4.56
  189.126 C13H17O1+ -7.43
  191.106 C12H15O2+ -3.47
  197.0954 C14H13O1+ -3.56
  199.111 C14H15O1+ -3.79
  203.1058 C13H15O2+ -4.25
  205.122 C13H17O2+ -1.54
  209.0956 C15H13O1+ -2.4
  215.1059 C14H15O2+ -3.55
  217.1215 C14H17O2+ -3.76
  227.1058 C15H15O2+ -3.8
  233.1163 C14H17O3+ -3.97
  235.1328 C14H19O3+ -0.33
  245.1162 C15H17O3+ -4.19
  257.1166 C16H17O3+ -2.43
  263.1267 C15H19O4+ -4.13
  275.1257 C16H19O4+ -7.59
  277.1418 C16H21O4+ -5.92
  287.1267 C17H19O4+ -3.79
  305.1372 C17H21O5+ -3.77
  323.1468 C17H23O6+ -6.54
  329.1742 C20H25O4+ -1.65
  341.1592 C17H25O7+ -0.8
  347.1475 C19H23O6+ -4.07
  365.1585 C19H25O7+ -2.67
  389.197 C22H29O6+ 2.91
  407.2044 C22H31O7+ -4.99
  449.2137 C24H33O8+ -7.33
  467.2276 C24H35O9+ 0.1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.0705 92145.0625 201
  85.0648 288472.5625 633
  93.0699 22521.15234375 48
  95.0491 26150.361328125 56
  97.0648 15070.8330078125 32
  105.0699 85961.375 188
  107.0491 26725.4140625 57
  109.0648 20535.46484375 44
  121.0648 158691.53125 348
  123.0441 31013.736328125 67
  123.0804 23193.40234375 50
  125.0597 72467.4921875 158
  133.1012 16767.93359375 35
  137.0597 22271.544921875 47
  141.0546 19003.232421875 40
  143.0855 44820.2578125 97
  145.1012 33252.65234375 72
  157.1012 88506.2890625 193
  159.0804 24630.4609375 53
  159.1168 35270.12109375 76
  161.0961 24737.35546875 53
  167.0703 15540.400390625 33
  169.1012 107248.3828125 234
  171.1168 104624.15625 229
  173.0961 87215.34375 190
  175.1118 26457.640625 57
  181.1012 50706.20703125 110
  183.1168 16182.662109375 34
  185.0961 264491.6875 580
  187.1118 97273.3828125 212
  189.1274 23127.125 49
  191.1067 36525.4765625 79
  197.0961 181550.890625 398
  199.1118 233899.625 513
  203.1067 95238.21875 208
  205.1223 19692.556640625 42
  209.0961 53811.44921875 117
  215.1067 321588.34375 706
  217.1223 187215.03125 410
  227.1067 275382.09375 604
  233.1172 98266.0859375 215
  235.1329 33825.0703125 73
  245.1172 454690.84375 999
  257.1172 26769.166015625 57
  262.9224 17257.7421875 36
  263.1278 229583.0625 503
  275.1278 39022.49609375 84
  277.1434 28521.154296875 61
  287.1278 109801.1328125 240
  305.1384 270077.6875 592
  323.1489 79879.9921875 174
  329.1747 15422.326171875 32
  341.1595 21208.861328125 45
  347.1489 22522.404296875 48
  365.1595 58274.96484375 127
  389.1959 25400.595703125 54
  407.2064 74724.8515625 163
  449.217 29571.69140625 64
  467.2276 48594.55859375 105
//