MassBank Record: AC000154



 HT-2 Toxin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000154
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE=50; 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 50 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$FOCUSED_ION: BASE_PEAK 105.0699 MS$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: splash10-0a4i-2900000000-3bbde5a8e1e358505bc9 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 67.0547 C5H7+ 6.92 69.034 C4H5O1+ 7.33 71.0132 C3H3O2+ 6.31 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 83.0495 C5H7O1+ 4.26 85.0286 C4H5O2+ 2.31 85.0651 C5H9O1+ 3.55 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0493 C6H7O1+ 1.62 95.0856 C7H11+ 0.63 97.0649 C6H9O1+ 1.05 103.0544 C8H7+ 1.59 105.0699 C8H9+ 0.11 107.0491 C7H7O1+ -0.43 107.0854 C8H11+ -1.31 109.0647 C7H9O1+ -0.9 111.0441 C6H7O2+ 0.4 115.054 C9H7+ -2.05 117.0696 C9H9+ -2.46 119.0489 C8H7O1+ -2.07 119.0852 C9H11+ -2.86 121.0645 C8H9O1+ -2.46 121.1007 C9H13+ -4.06 123.0436 C7H7O2+ -3.71 123.0801 C8H11O1+ -2.84 125.0594 C7H9O2+ -2.46 128.0616 C10H8+ -3.61 129.0694 C10H9+ -3.78 130.0771 C10H10+ -4.72 131.0851 C10H11+ -3.36 133.0643 C9H9O1+ -3.74 133.1008 C10H13+ -2.95 135.08 C9H11O1+ -3.33 137.0592 C8H9O2+ -3.71 141.0693 C11H9+ -4.17 142.0772 C11H10+ -3.62 143.085 C11H11+ -3.77 144.0929 C11H12+ -3.23 145.0642 C10H9O1+ -4.12 145.1006 C11H13+ -4.08 147.0799 C10H11O1+ -3.74 147.1161 C11H15+ -5.06 149.0592 C9H9O2+ -3.41 149.0954 C10H13O1+ -4.71 153.0693 C12H9+ -3.84 154.0771 C12H10+ -3.99 155.0847 C12H11+ -5.42 156.0927 C12H12+ -4.27 157.0645 C11H9O1+ -1.9 157.1005 C12H13+ -4.4 158.0719 C11H10O1+ -4.58 159.0798 C11H11O1+ -4.09 159.116 C12H15+ -5.3 160.0875 C11H12O1+ -4.85 161.0955 C11H13O1+ -3.74 165.0692 C13H9+ -4.17 166.0769 C13H10+ -4.9 167.0851 C13H11+ -2.63 169.1003 C13H13+ -5.27 171.0795 C12H11O1+ -5.55 171.116 C13H15+ -4.93 172.0876 C12H12O1+ -3.93 173.0953 C12H13O1+ -4.63 175.1109 C12H15O1+ -4.88 177.0901 C11H13O2+ -5.15 179.0845 C14H11+ -5.81 181.1002 C14H13+ -5.48 182.0719 C13H10O1+ -3.98 184.0874 C13H12O1+ -4.76 185.0951 C13H13O1+ -5.41 187.1109 C13H15O1+ -4.56 189.0903 C12H13O2+ -3.77 189.1261 C13H17O1+ -6.91 197.0952 C14H13O1+ -4.58 199.1111 C14H15O1+ -3.28 203.1055 C13H15O2+ -5.73 209.095 C15H13O1+ -5.27 217.1214 C14H17O2+ -4.22 245.1156 C15H17O3+ -6.63 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 57.0705 2138333.75 872 67.0542 250652.390625 101 69.0335 192113.15625 77 71.0128 171557.984375 69 79.0542 401216.5625 162 81.0699 257128.140625 104 83.0491 178862.171875 72 85.0284 80814.484375 32 85.0648 677890.9375 275 91.0542 621605.6875 252 93.0699 710866.75 289 95.0491 671064.5 273 95.0855 139405.765625 55 97.0648 281117.28125 113 103.0542 130231.8046875 52 105.0699 2448079.5 999 107.0491 212471.328125 85 107.0855 203823.578125 82 109.0648 396924.53125 161 111.0441 78551.6875 31 115.0542 143967.265625 57 117.0699 366324.71875 148 119.0491 136522.484375 54 119.0855 753519.0625 306 121.0648 1904452.25 776 121.1012 81901.2421875 32 123.0441 134375.171875 53 123.0804 162963.109375 65 125.0597 158184.171875 63 128.0621 450621.875 183 129.0699 600857.75 244 130.0777 186318.265625 75 131.0855 755855.0625 307 133.0648 248796.5625 100 133.1012 386222.03125 156 135.0804 166684.890625 67 137.0597 119717.4296875 47 141.0699 350159.71875 142 142.0777 894531.6875 364 143.0855 1026856.9375 418 144.0934 148131.09375 59 145.0648 268576.09375 108 145.1012 907523.25 369 147.0804 318047.03125 128 147.1168 256429.59375 103 149.0597 97315.6875 38 149.0961 103523.9921875 41 153.0699 158334.875 63 154.0777 321379.0625 130 155.0855 328610.03125 133 156.0934 610652.375 248 157.0648 108139.4765625 43 157.1012 931336.5 379 158.0726 255498.265625 103 159.0804 442495.09375 179 159.1168 392769.0 159 160.0883 113796.65625 45 161.0961 329223.65625 133 165.0699 266924.9375 108 166.0777 352926.84375 143 167.0855 95848.765625 38 169.1012 459986.0625 186 171.0804 209361.09375 84 171.1168 391094.84375 158 172.0883 205279.703125 82 173.0961 465740.84375 189 175.1118 380236.09375 154 177.091 85047.6171875 33 179.0855 129323.5 51 181.1012 216061.390625 87 182.0726 191993.125 77 184.0883 223278.84375 90 185.0961 320941.53125 130 187.1118 191962.5 77 189.091 105171.953125 41 189.1274 94853.8515625 37 197.0961 195819.859375 78 199.1118 323388.15625 131 203.1067 104359.3671875 41 209.0961 115351.234375 46 217.1223 90668.09375 36 245.1172 86246.40625 34 //