ACCESSION: MSBNK-AAFC-AC000236
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 121.0646
MS$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$SPLASH: splash10-060a-2920000000-e581b66b83ab3a3c0b22
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  79.0546 C6H7+ 4.6
  81.0704 C6H9+ 6.32
  83.0496 C5H7O1+ 5.47
  85.0651 C5H9O1+ 3.55
  91.0545 C7H7+ 2.9
  93.0701 C7H9+ 2.28
  95.0492 C6H7O1+ 0.57
  95.0857 C7H11+ 1.68
  97.0649 C6H9O1+ 1.05
  105.0699 C8H9+ 0.11
  107.0493 C7H7O1+ 1.44
  109.065 C7H9O1+ 1.85
  117.0696 C9H9+ -2.46
  119.049 C8H7O1+ -1.23
  119.0852 C9H11+ -2.86
  121.0646 C8H9O1+ -1.64
  123.0436 C7H7O2+ -3.71
  123.0801 C8H11O1+ -2.84
  125.0594 C7H9O2+ -2.46
  128.0617 C10H8+ -2.83
  129.0691 C10H9+ -6.11
  131.0852 C10H11+ -2.59
  133.0643 C9H9O1+ -3.74
  133.1004 C10H13+ -5.95
  135.0801 C9H11O1+ -2.59
  137.0594 C8H9O2+ -2.25
  139.0748 C8H11O2+ -4.03
  141.0543 C7H9O3+ -2.25
  141.0693 C11H9+ -4.17
  142.0773 C11H10+ -2.91
  143.085 C11H11+ -3.77
  145.0643 C10H9O1+ -3.43
  145.1008 C11H13+ -2.7
  147.0798 C10H11O1+ -4.42
  147.117 C11H15+ 1.06
  154.0773 C12H10+ -2.69
  155.0847 C12H11+ -5.42
  156.0928 C12H12+ -3.63
  157.1004 C12H13+ -5.04
  158.0725 C11H10O1+ -0.78
  159.08 C11H11O1+ -2.83
  159.1162 C12H15+ -4.05
  161.0951 C11H13O1+ -6.22
  166.0768 C13H10+ -5.5
  169.1004 C13H13+ -4.68
  171.08 C12H11O1+ -2.63
  171.116 C13H15+ -4.93
  173.0955 C12H13O1+ -3.48
  175.1108 C12H15O1+ -5.45
  179.0849 C14H11+ -3.57
  181.1004 C14H13+ -4.37
  182.0722 C13H10O1+ -2.33
  184.0877 C13H12O1+ -3.13
  185.0953 C13H13O1+ -4.33
  187.111 C13H15O1+ -4.03
  189.1267 C13H17O1+ -3.73
  191.1055 C12H15O2+ -6.09
  197.0955 C14H13O1+ -3.05
  199.1109 C14H15O1+ -4.29
  201.0907 C13H13O2+ -1.55
  203.1058 C13H15O2+ -4.25
  209.0957 C15H13O1+ -1.92
  212.0823 C14H12O2+ -4.18
  215.1058 C14H15O2+ -4.02
  217.1215 C14H17O2+ -3.76
  227.1057 C15H15O2+ -4.24
  233.1159 C14H17O3+ -5.69
  235.1322 C14H19O3+ -2.88
  245.1162 C15H17O3+ -4.19
  263.1264 C15H19O4+ -5.28
  305.1372 C17H21O5+ -3.77
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  57.0706 235069.578125 935
  69.0335 21153.6875 83
  79.0542 20899.302734375 82
  81.0699 16954.025390625 66
  83.0491 18285.19140625 71
  85.0648 177120.484375 704
  91.0542 24080.05859375 94
  93.0699 61694.61328125 244
  95.0491 59916.6171875 237
  95.0855 17833.642578125 70
  97.0648 38060.3125 150
  105.0699 123352.5390625 490
  107.0491 45172.19140625 178
  109.0648 48228.078125 191
  117.0699 8063.6083984375 31
  119.0491 28125.572265625 111
  119.0855 23978.27734375 94
  121.0648 251094.96875 999
  123.0441 28526.31640625 112
  123.0804 30558.82421875 120
  125.0597 56690.734375 224
  128.0621 13612.9814453125 53
  129.0699 28907.05078125 114
  131.0855 34824.1328125 137
  133.0648 13269.5869140625 51
  133.1012 29345.78515625 115
  135.0804 17032.033203125 66
  137.0597 20566.9765625 80
  139.0754 13714.25 53
  141.0546 16350.564453125 64
  141.0699 16924.21875 66
  142.0777 27353.7109375 107
  143.0855 119499.390625 474
  145.0648 27235.837890625 107
  145.1012 75807.9453125 300
  147.0804 32908.99609375 130
  147.1168 23096.291015625 90
  154.0777 18121.60546875 71
  155.0855 25220.3046875 99
  156.0934 40565.421875 160
  157.1012 132150.5625 525
  158.0726 14952.76171875 58
  159.0804 60112.54296875 238
  159.1168 73332.703125 291
  161.0961 43138.296875 170
  166.0777 26507.859375 104
  169.1012 133932.65625 532
  171.0804 32360.916015625 127
  171.1168 124781.7265625 495
  173.0961 97012.0859375 385
  175.1118 47356.63671875 187
  179.0855 8067.48974609375 31
  181.1012 70493.234375 279
  182.0726 16583.390625 65
  184.0883 19426.26953125 76
  185.0961 182032.921875 723
  187.1118 106117.3828125 421
  189.1274 32741.525390625 129
  191.1067 25204.130859375 99
  197.0961 98988.25 393
  199.1118 190735.5625 758
  201.091 16318.9453125 63
  203.1067 60175.30078125 238
  209.0961 35796.95703125 141
  212.0832 14282.50390625 55
  215.1067 160920.890625 639
  217.1223 93263.8125 370
  227.1067 87928.875 349
  233.1172 41244.33984375 163
  235.1329 19291.134765625 75
  245.1172 140668.046875 559
  263.1278 67258.265625 266
  305.1384 24946.087890625 98
//