ACCESSION: MSBNK-AAFC-AC000237
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE: 50; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 57.0706
MS$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$SPLASH: splash10-0a4l-2900000000-772f01f01998918c8843
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.034 C4H5O1+ 7.33
  79.0546 C6H7+ 4.6
  81.0701 C6H9+ 2.62
  83.0495 C5H7O1+ 4.26
  85.0651 C5H9O1+ 3.55
  91.0545 C7H7+ 2.9
  93.07 C7H9+ 1.2
  95.0493 C6H7O1+ 1.62
  95.0858 C7H11+ 2.73
  97.0649 C6H9O1+ 1.05
  105.07 C8H9+ 1.07
  107.0492 C7H7O1+ 0.5
  107.0855 C8H11+ -0.37
  109.0649 C7H9O1+ 0.94
  115.0541 C9H7+ -1.18
  117.0698 C9H9+ -0.75
  119.0489 C8H7O1+ -2.07
  119.0853 C9H11+ -2.02
  121.0646 C8H9O1+ -1.64
  123.0436 C7H7O2+ -3.71
  123.0802 C8H11O1+ -2.03
  125.0594 C7H9O2+ -2.46
  128.0614 C10H8+ -5.17
  129.0696 C10H9+ -2.23
  130.0773 C10H10+ -3.18
  131.0852 C10H11+ -2.59
  133.0645 C9H9O1+ -2.24
  133.1008 C10H13+ -2.95
  137.0595 C8H9O2+ -1.52
  141.0692 C11H9+ -4.88
  142.0772 C11H10+ -3.62
  143.085 C11H11+ -3.77
  144.0931 C11H12+ -1.85
  145.0642 C10H9O1+ -4.12
  145.1008 C11H13+ -2.7
  147.0802 C10H11O1+ -1.7
  147.1164 C11H15+ -3.02
  153.0697 C12H9+ -1.23
  154.0771 C12H10+ -3.99
  155.0853 C12H11+ -1.55
  156.0929 C12H12+ -2.99
  157.1006 C12H13+ -3.77
  158.0723 C11H10O1+ -2.05
  159.0799 C11H11O1+ -3.46
  159.1161 C12H15+ -4.68
  161.0954 C11H13O1+ -4.36
  165.0692 C13H9+ -4.17
  166.0772 C13H10+ -3.09
  167.085 C13H11+ -3.23
  169.1004 C13H13+ -4.68
  171.08 C12H11O1+ -2.63
  171.1159 C13H15+ -5.52
  172.088 C12H12O1+ -1.6
  173.0954 C12H13O1+ -4.06
  175.1116 C12H15O1+ -0.88
  179.085 C14H11+ -3.02
  181.1004 C14H13+ -4.37
  182.0717 C13H10O1+ -5.07
  184.0878 C13H12O1+ -2.59
  185.0954 C13H13O1+ -3.79
  187.1113 C13H15O1+ -2.43
  189.1266 C13H17O1+ -4.26
  191.1062 C12H15O2+ -2.43
  197.0955 C14H13O1+ -3.05
  199.111 C14H15O1+ -3.79
  203.1066 C13H15O2+ -0.32
  209.0953 C15H13O1+ -3.84
  215.105 C14H15O2+ -7.74
  217.1222 C14H17O2+ -0.53
  227.1061 C15H15O2+ -2.48
  245.1163 C15H17O3+ -3.78
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  57.0706 240935.59375 999
  64.978 22216.271484375 91
  67.0542 20358.853515625 83
  69.0335 16231.83203125 66
  79.0542 44458.52734375 183
  81.0699 30415.486328125 125
  83.0491 13885.7158203125 56
  85.0648 60036.75390625 248
  91.0542 53290.22265625 220
  93.0699 81470.90625 337
  95.0491 81102.9296875 335
  95.0855 17427.646484375 71
  97.0648 46192.9921875 190
  105.0699 136916.296875 567
  107.0491 35079.28125 144
  107.0855 16981.412109375 69
  109.0648 40453.5234375 166
  115.0542 16944.513671875 69
  117.0699 29911.83984375 123
  119.0491 21014.455078125 86
  119.0855 40744.48046875 168
  121.0648 188268.765625 780
  123.0441 32277.6796875 132
  123.0804 15923.1201171875 65
  125.0597 27729.181640625 114
  128.0621 28873.154296875 118
  129.0699 65714.234375 271
  130.0777 7899.12939453125 31
  131.0855 56310.25 232
  133.0648 22988.484375 94
  133.1012 29152.158203125 119
  137.0597 13296.716796875 54
  141.0699 45545.23828125 188
  142.0777 89731.09375 371
  143.0855 119538.0625 495
  144.0934 13653.4169921875 55
  145.0648 26427.33203125 108
  145.1012 84832.46875 351
  147.0804 21251.044921875 87
  147.1168 17490.83203125 71
  153.0699 13734.0517578125 56
  154.0777 61259.2265625 253
  155.0855 26216.072265625 107
  156.0934 68457.78125 283
  157.1012 111803.7578125 463
  158.0726 29117.66015625 119
  159.0804 42547.8671875 175
  159.1168 49660.359375 205
  161.0961 27894.587890625 114
  165.0699 26944.767578125 110
  166.0777 39494.55859375 162
  167.0855 12800.63671875 52
  169.1012 92845.0390625 384
  171.0804 23577.919921875 96
  171.1168 49736.390625 205
  172.0883 21619.359375 88
  173.0961 48451.69921875 200
  175.1118 28975.71875 119
  179.0855 17083.1328125 69
  181.1012 34049.78515625 140
  182.0726 30374.529296875 125
  184.0883 25562.380859375 105
  185.0961 77549.484375 320
  187.1118 40823.34765625 168
  189.1274 13201.7412109375 53
  191.1067 12932.150390625 52
  197.0961 35900.09765625 148
  199.1118 63889.921875 264
  203.1067 13125.3544921875 53
  209.0961 15865.2177734375 64
  215.1067 26401.6484375 108
  217.1223 21147.3359375 86
  227.1067 16764.560546875 68
  245.1172 15580.427734375 63
//