MassBank Record: AC000151



 HT-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: AC000151
RECORD_TITLE: HT-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$NAME: HT-2 Toxin CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.17 AC$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: splash10-029b-2960000000-acbf8ad8d63e251edd8f PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 71.0132 C3H3O2+ 6.31 85.065 C5H9O1+ 2.37 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0857 C7H11+ 1.68 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 107.0491 C7H7O1+ -0.43 109.0647 C7H9O1+ -0.9 119.0852 C9H11+ -2.86 121.0644 C8H9O1+ -3.29 123.0437 C7H7O2+ -2.89 123.0801 C8H11O1+ -2.84 125.0593 C7H9O2+ -3.26 131.0849 C10H11+ -4.88 133.0642 C9H9O1+ -4.49 133.1006 C10H13+ -4.45 135.0797 C9H11O1+ -5.55 137.0593 C8H9O2+ -2.98 141.0541 C7H9O3+ -3.67 143.085 C11H11+ -3.77 145.0639 C10H9O1+ -6.19 145.1006 C11H13+ -4.08 147.0797 C10H11O1+ -5.1 147.1162 C11H15+ -4.38 149.0952 C10H13O1+ -6.05 155.0846 C12H11+ -6.06 157.1004 C12H13+ -5.04 159.0797 C11H11O1+ -4.71 159.116 C12H15+ -5.3 161.0953 C11H13O1+ -4.98 163.0745 C10H11O2+ -5.27 169.1004 C13H13+ -4.68 171.0798 C12H11O1+ -3.8 171.1159 C13H15+ -5.52 173.0953 C12H13O1+ -4.63 175.0751 C11H11O2+ -1.49 175.1109 C12H15O1+ -4.88 177.0901 C11H13O2+ -5.15 181.1002 C14H13+ -5.48 185.0952 C13H13O1+ -4.87 186.103 C13H14O1+ -4.99 187.1108 C13H15O1+ -5.1 189.0902 C12H13O2+ -4.29 189.1266 C13H17O1+ -4.26 191.1057 C12H15O2+ -5.04 197.0952 C14H13O1+ -4.58 199.1108 C14H15O1+ -4.79 201.09 C13H13O2+ -5.03 203.1057 C13H15O2+ -4.75 204.1135 C13H16O2+ -4.85 205.1214 C13H17O2+ -4.47 209.0952 C15H13O1+ -4.31 215.1057 C14H15O2+ -4.48 217.1212 C14H17O2+ -5.14 221.1156 C13H17O3+ -7.35 227.1055 C15H15O2+ -5.13 233.116 C14H17O3+ -5.26 235.1317 C14H19O3+ -5.01 245.116 C15H17O3+ -5.0 263.1265 C15H19O4+ -4.89 281.1371 C15H21O5+ -4.45 287.1263 C17H19O4+ -5.18 305.1371 C17H21O5+ -4.1 323.1472 C17H23O6+ -5.3 329.1731 C20H25O4+ -4.99 347.1835 C20H27O5+ -5.2 365.1939 C20H29O6+ -5.39 407.2051 C22H31O7+ -3.27 425.2147 C22H33O8+ -5.39 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 57.0705 988926.0625 305 71.0128 105500.5234375 31 85.0648 3227902.25 999 93.0699 354603.65625 108 95.0491 369394.75 113 95.0855 104275.15625 31 97.0648 234264.734375 71 105.0699 1385884.875 428 107.0491 172694.875 52 109.0648 317380.84375 97 119.0855 245225.078125 74 121.0648 1968983.625 608 123.0441 145663.125 44 123.0804 199137.4375 60 125.0597 387811.625 119 131.0855 268832.46875 82 133.0648 141215.25 42 133.1012 193861.703125 59 135.0804 121799.7890625 36 137.0597 200998.78125 61 141.0546 108606.546875 32 143.0855 464182.34375 142 145.0648 124657.140625 37 145.1012 535896.875 165 147.0804 220299.71875 67 147.1168 164077.4375 49 149.0961 137959.609375 41 155.0855 144292.34375 43 157.1012 1111629.25 343 159.0804 505741.125 155 159.1168 501307.625 154 161.0961 592201.25 182 163.0754 193351.125 58 169.1012 439818.125 135 171.0804 229540.109375 70 171.1168 817104.5625 252 173.0961 1021778.9375 315 175.0754 136274.734375 41 175.1118 926695.5 286 177.091 277978.5625 85 181.1012 561041.8125 172 185.0961 859371.625 265 186.1039 209055.03125 63 187.1118 847590.0 261 189.091 175360.375 53 189.1274 403647.03125 124 191.1067 122457.1015625 36 197.0961 840050.125 259 199.1118 1948575.125 602 201.091 189612.21875 57 203.1067 844024.75 260 204.1145 106127.7265625 31 205.1223 321657.75 98 209.0961 412311.0 126 215.1067 1500104.25 463 217.1223 1217146.875 376 221.1172 134063.15625 40 227.1067 1804085.875 557 233.1172 644097.625 198 235.1329 299710.34375 91 245.1172 3178761.75 983 263.1278 3187532.25 986 281.1384 676666.625 208 287.1278 246136.515625 75 305.1384 492594.1875 151 323.1489 403085.21875 123 329.1747 147730.703125 44 347.1853 208519.265625 63 365.1959 163709.359375 49 407.2064 371034.4375 113 425.217 693079.375 213 //