MassBank Record: AC000152



 HT-2 Toxin; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000152
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE=30; 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$NAME: HT-2 Toxin CH$NAME: 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H32O8 CH$EXACT_MASS: 424.20971 CH$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)O)C)COC(=O)C CH$IUPAC: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 CH$LINK INCHIKEY: PNKLMTPXERFKEN-MLXHEQMXSA-N CH$LINK: CAS 26934-87-2 CH$LINK: PUBCHEM CID:10093830 CH$LINK: CHEMSPIDER 8269366 CH$LINK: KNAPSACK C00012651
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 30 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$CHROMATOGRAPHY: RETENTION_TIME 3.17 AC$CHROMATOGRAPHY: NAPS_RTI 833 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 85.065 MS$FOCUSED_ION: PRECURSOR_M/Z 425.2164 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0abj-2920000000-3be3e2f4f039d0cee092 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 69.034 C4H5O1+ 7.33 71.0132 C3H3O2+ 6.31 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 85.0287 C4H5O2+ 3.48 85.065 C5H9O1+ 2.37 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0855 C7H11+ -0.42 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 107.0491 C7H7O1+ -0.43 107.0853 C8H11+ -2.24 109.0647 C7H9O1+ -0.9 111.0438 C6H7O2+ -2.31 117.0695 C9H9+ -3.31 119.0488 C8H7O1+ -2.91 119.0853 C9H11+ -2.02 121.0644 C8H9O1+ -3.29 123.0436 C7H7O2+ -3.71 123.0801 C8H11O1+ -2.84 125.0593 C7H9O2+ -3.26 129.0694 C10H9+ -3.78 131.0849 C10H11+ -4.88 133.0642 C9H9O1+ -4.49 133.1006 C10H13+ -4.45 135.0799 C9H11O1+ -4.07 137.0593 C8H9O2+ -2.98 141.0538 C7H9O3+ -5.8 141.069 C11H9+ -6.29 142.0771 C11H10+ -4.32 143.0849 C11H11+ -4.47 145.0643 C10H9O1+ -3.43 145.1005 C11H13+ -4.77 147.0797 C10H11O1+ -5.1 147.1162 C11H15+ -4.38 149.059 C9H9O2+ -4.75 149.0952 C10H13O1+ -6.05 155.0848 C12H11+ -4.77 156.0927 C12H12+ -4.27 157.1005 C12H13+ -4.4 158.0718 C11H10O1+ -5.21 159.0797 C11H11O1+ -4.71 159.116 C12H15+ -5.3 161.0953 C11H13O1+ -4.98 161.1318 C12H17+ -4.32 163.0746 C10H11O2+ -4.66 166.0768 C13H10+ -5.5 167.0847 C13H11+ -5.03 169.1003 C13H13+ -5.27 171.0794 C12H11O1+ -6.14 171.116 C13H15+ -4.93 172.0874 C12H12O1+ -5.09 173.0953 C12H13O1+ -4.63 175.0753 C11H11O2+ -0.34 175.1109 C12H15O1+ -4.88 177.0901 C11H13O2+ -5.15 179.0848 C14H11+ -4.13 181.1003 C14H13+ -4.93 184.0874 C13H12O1+ -4.76 185.0953 C13H13O1+ -4.33 186.1031 C13H14O1+ -4.45 187.1109 C13H15O1+ -4.56 189.0903 C12H13O2+ -3.77 189.1265 C13H17O1+ -4.79 191.1057 C12H15O2+ -5.04 197.0953 C14H13O1+ -4.07 199.1109 C14H15O1+ -4.29 201.09 C13H13O2+ -5.03 203.1057 C13H15O2+ -4.75 204.1133 C13H16O2+ -5.83 205.1214 C13H17O2+ -4.47 209.0952 C15H13O1+ -4.31 212.082 C14H12O2+ -5.59 215.1058 C14H15O2+ -4.02 217.1213 C14H17O2+ -4.68 227.1055 C15H15O2+ -5.13 233.1161 C14H17O3+ -4.83 235.1318 C14H19O3+ -4.58 245.116 C15H17O3+ -5.0 263.1266 C15H19O4+ -4.51 281.137 C15H21O5+ -4.8 305.1373 C17H21O5+ -3.44 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 57.0705 1995321.75 611 69.0335 157339.890625 47 71.0128 187392.375 56 79.0542 190590.75 57 81.0699 166078.890625 49 83.0491 182032.421875 54 85.0284 116308.0625 34 85.0648 3259997.0 999 91.0542 186324.96875 56 93.0699 551323.375 168 95.0491 618157.9375 188 95.0855 152882.03125 45 97.0648 365282.3125 111 105.0699 2124704.5 650 107.0491 252007.140625 76 107.0855 162320.40625 48 109.0648 467931.65625 142 111.0441 118354.109375 35 117.0699 150796.953125 45 119.0491 162030.5625 48 119.0855 499828.5 152 121.0648 2610632.0 799 123.0441 247595.875 74 123.0804 244208.46875 73 125.0597 451266.0 137 129.0699 251635.671875 76 131.0855 573511.3125 174 133.0648 231368.53125 69 133.1012 368469.25 112 135.0804 243855.84375 73 137.0597 240501.75 72 141.0546 111649.484375 33 141.0699 131343.671875 39 142.0777 213805.59375 64 143.0855 1106745.875 338 145.0648 264491.40625 80 145.1012 998349.375 305 147.0804 392393.09375 119 147.1168 329507.09375 100 149.0597 162795.5 48 149.0961 165088.84375 49 155.0855 229504.40625 69 156.0934 344699.125 104 157.1012 1650666.0 505 158.0726 152654.265625 45 159.0804 682390.1875 208 159.1168 791441.375 241 161.0961 694477.1875 212 161.1325 139160.640625 41 163.0754 197307.546875 59 166.0777 236512.40625 71 167.0855 119976.0859375 35 169.1012 666793.3125 203 171.0804 354331.6875 107 171.1168 1094966.5 334 172.0883 107925.390625 32 173.0961 1148603.75 351 175.0754 164018.515625 49 175.1118 1105693.0 338 177.091 328682.96875 99 179.0855 120109.0546875 35 181.1012 715267.875 218 184.0883 195337.171875 58 185.0961 990497.5 302 186.1039 162225.0625 48 187.1118 809204.25 247 189.091 212027.3125 64 189.1274 450334.40625 137 191.1067 155208.734375 46 197.0961 822987.0 251 199.1118 1796520.0 550 201.091 175541.921875 52 203.1067 678279.5625 207 204.1145 156994.109375 47 205.1223 199224.96875 60 209.0961 446509.28125 135 212.0832 131827.90625 39 215.1067 939390.6875 287 217.1223 1006562.3125 307 227.1067 1138602.5 348 233.1172 307297.15625 93 235.1329 176150.671875 53 245.1172 1429883.625 437 263.1278 1192043.125 364 281.1384 222084.984375 67 305.1384 109965.375 32 //