MassBank Record: AC000234



 T-2 Toxin; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 245.1162 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$SPLASH: splash10-00kk-2892000000-509107a244f2cf8a57e2 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 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+ -2.43 262.9224 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 //