MassBank Record: AC000236



 T-2 Toxin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

CH$NAME: T-2 Toxin CH$NAME: Fusariotoxin T 2; Insariotoxin; 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$LINK: KNAPSACK C00003192
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.54 AC$CHROMATOGRAPHY: NAPS_RTI 1035 AC$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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-060a-2920000000-e5394f24a67afddd5794 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0706 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 //