ACCESSION: MSBNK-AAFC-AC000242
RECORD_TITLE: T-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$NAME: T-2 Toxin
CH$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$FOCUSED_ION: BASE_PEAK 143.085
MS$FOCUSED_ION: PRECURSOR_M/Z 489.2089
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$SPLASH: splash10-0a4m-1900000000-4e05cc34da19c6cb2ffa
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.034 C4H5O1+ 7.33
  79.0546 C6H7+ 4.6
  81.034 C5H5O1+ 6.24
  81.0703 C6H9+ 5.08
  83.0495 C5H7O1+ 4.26
  85.0288 C4H5O2+ 4.66
  91.0544 C7H7+ 1.8
  93.0701 C7H9+ 2.28
  95.0493 C6H7O1+ 1.62
  95.0857 C7H11+ 1.68
  97.0649 C6H9O1+ 1.05
  105.0699 C8H9+ 0.11
  107.0491 C7H7O1+ -0.43
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  111.0441 C6H7O2+ 0.4
  115.054 C9H7+ -2.05
  117.0697 C9H9+ -1.61
  119.0489 C8H7O1+ -2.07
  119.0853 C9H11+ -2.02
  121.0645 C8H9O1+ -2.46
  123.0438 C7H7O2+ -2.08
  123.0803 C8H11O1+ -1.22
  125.0594 C7H9O2+ -2.46
  128.0616 C10H8+ -3.61
  129.0695 C10H9+ -3.01
  130.0773 C10H10+ -3.18
  131.0851 C10H11+ -3.36
  133.0643 C9H9O1+ -3.74
  133.1008 C10H13+ -2.95
  135.0441 C8H7O2+ 0.33
  135.0798 C9H11O1+ -4.81
  137.0592 C8H9O2+ -3.71
  141.0539 C7H9O3+ -5.09
  141.0694 C11H9+ -3.46
  142.0772 C11H10+ -3.62
  143.085 C11H11+ -3.77
  144.0572 C10H8O1+ 1.58
  144.0928 C11H12+ -3.93
  145.0643 C10H9O1+ -3.43
  145.1007 C11H13+ -3.39
  146.0726 C10H10O1+ -0.16
  147.0799 C10H11O1+ -3.74
  147.1163 C11H15+ -3.7
  149.059 C9H9O2+ -4.75
  153.069 C12H9+ -5.8
  154.0771 C12H10+ -3.99
  155.0849 C12H11+ -4.13
  156.0928 C12H12+ -3.63
  157.0645 C11H9O1+ -1.9
  157.1005 C12H13+ -4.4
  158.072 C11H10O1+ -3.95
  158.1089 C12H14+ -0.75
  159.0798 C11H11O1+ -4.09
  159.1161 C12H15+ -4.68
  160.0876 C11H12O1+ -4.22
  161.0596 C10H9O2+ -0.67
  161.0953 C11H13O1+ -4.98
  165.069 C13H9+ -5.38
  166.0771 C13H10+ -3.7
  167.0848 C13H11+ -4.43
  168.0937 C13H12+ 1.99
  169.064 C12H9O1+ -4.72
  169.1004 C13H13+ -4.68
  170.0717 C12H10O1+ -5.43
  171.0797 C12H11O1+ -4.38
  171.116 C13H15+ -4.93
  172.0875 C12H12O1+ -4.51
  173.0954 C12H13O1+ -4.06
  175.0752 C11H11O2+ -0.91
  175.111 C12H15O1+ -4.31
  179.0845 C14H11+ -5.81
  181.1004 C14H13+ -4.37
  182.0719 C13H10O1+ -3.98
  183.0797 C13H11O1+ -4.1
  184.0877 C13H12O1+ -3.13
  185.0953 C13H13O1+ -4.33
  186.1032 C13H14O1+ -3.91
  187.111 C13H15O1+ -4.03
  189.0906 C12H13O2+ -2.18
  189.1271 C13H17O1+ -1.62
  197.0951 C14H13O1+ -5.08
  199.1109 C14H15O1+ -4.29
  201.0918 C13H13O2+ 3.92
  203.1059 C13H15O2+ -3.76
  209.0953 C15H13O1+ -3.84
  212.0831 C14H12O2+ -0.41
  215.1059 C14H15O2+ -3.55
  227.1055 C15H15O2+ -5.13
  245.1163 C15H17O3+ -3.78
  327.1194 C17H20O5Na1+ -2.73
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  55.0186 193193.921875 40
  67.0542 529934.1875 112
  69.0335 539791.9375 114
  79.0542 1551743.125 330
  81.0335 189898.71875 39
  81.0699 903323.0 191
  83.0491 683173.9375 144
  85.0284 259049.0 54
  91.0542 1576891.125 335
  93.0699 2040103.375 434
  95.0491 1894349.125 403
  95.0855 214815.15625 44
  97.0648 538685.5 113
  105.0699 4167040.5 888
  107.0491 999515.3125 212
  107.0855 404279.4375 85
  109.0648 1144699.5 243
  111.0441 343651.25 72
  115.0542 367311.34375 77
  117.0699 991246.625 210
  119.0491 663601.4375 140
  119.0855 1618164.75 344
  121.0648 1785591.75 380
  123.0441 643474.0625 136
  123.0804 205962.84375 42
  125.0597 294221.3125 61
  128.0621 1333652.625 283
  129.0699 2073615.625 441
  130.0777 398898.0 84
  131.0855 1927126.5 410
  133.0648 822855.0625 174
  133.1012 570274.6875 120
  135.0441 156168.453125 32
  135.0804 464385.84375 98
  137.0597 768376.375 162
  141.0546 197807.375 41
  141.0699 985127.125 209
  142.0777 2216926.0 472
  143.0855 4686065.5 999
  144.057 154570.046875 31
  144.0934 594916.9375 125
  145.0648 791659.125 167
  145.1012 2147048.0 457
  146.0726 208998.5 43
  147.0804 869206.8125 184
  147.1168 294731.625 61
  149.0597 251818.265625 52
  153.0699 368376.71875 77
  154.0777 805433.0625 170
  155.0855 844094.5 179
  156.0934 2738019.25 583
  157.0648 418103.96875 88
  157.1012 2667779.5 568
  158.0726 973701.5 206
  158.109 158952.0 32
  159.0804 1687206.375 359
  159.1168 1316381.5 279
  160.0883 211819.140625 44
  161.0597 183421.125 38
  161.0961 579073.75 122
  165.0699 736788.1875 156
  166.0777 1200076.5 255
  167.0855 326259.9375 68
  168.0934 181330.015625 37
  169.0648 269060.71875 56
  169.1012 1513315.875 321
  170.0726 231544.34375 48
  171.0804 930317.3125 197
  171.1168 2050637.75 436
  172.0883 667265.375 141
  173.0961 1507729.875 320
  175.0754 153259.0 31
  175.1118 615228.75 130
  179.0855 304900.90625 64
  181.1012 1130440.125 240
  182.0726 472665.34375 99
  183.0804 242414.34375 50
  184.0883 952621.8125 202
  185.0961 1160709.5 246
  186.1039 534787.25 113
  187.1118 1114836.5 236
  189.091 389854.0 82
  189.1274 330679.625 69
  197.0961 735947.75 156
  199.1118 1433525.625 304
  201.091 183711.25 38
  203.1067 477426.9375 100
  209.0961 404694.25 85
  212.0832 291601.15625 61
  215.1067 1100765.625 233
  227.1067 635775.6875 134
  245.1172 4373971.0 932
  327.1203 176437.734375 36
//