MassBank Record: AC000150



 HT-2 Toxin; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000150
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE=10; 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 10 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$FOCUSED_ION: BASE_PEAK 425.215 MS$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: splash10-004j-0591400000-dd909d17e4968b51b41a PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0706 85.0651 C5H9O1+ 3.55 105.0698 C8H9+ -0.84 121.0644 C8H9O1+ -3.29 125.0593 C7H9O2+ -3.26 143.0847 C11H11+ -5.87 145.1005 C11H13+ -4.77 157.1004 C12H13+ -5.04 159.0797 C11H11O1+ -4.71 159.116 C12H15+ -5.3 161.0953 C11H13O1+ -4.98 169.1004 C13H13+ -4.68 171.1159 C13H15+ -5.52 173.0953 C12H13O1+ -4.63 175.1108 C12H15O1+ -5.45 177.0902 C11H13O2+ -4.59 181.1 C14H13+ -6.58 185.0953 C13H13O1+ -4.33 187.1109 C13H15O1+ -4.56 189.1264 C13H17O1+ -5.32 197.0952 C14H13O1+ -4.58 199.1109 C14H15O1+ -4.29 203.1057 C13H15O2+ -4.75 205.1216 C13H17O2+ -3.49 209.0951 C15H13O1+ -4.79 215.1057 C14H15O2+ -4.48 217.1213 C14H17O2+ -4.68 227.1056 C15H15O2+ -4.69 233.1162 C14H17O3+ -4.4 235.1318 C14H19O3+ -4.58 245.1161 C15H17O3+ -4.59 263.1266 C15H19O4+ -4.51 281.1371 C15H21O5+ -4.45 287.1267 C17H19O4+ -3.79 305.137 C17H21O5+ -4.42 323.1475 C17H23O6+ -4.37 329.1734 C20H25O4+ -4.08 347.184 C20H27O5+ -3.76 365.1943 C20H29O6+ -4.29 407.2047 C22H31O7+ -4.25 425.215 C22H33O8+ -4.68 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 57.0706 345770.71875 46 85.0648 1541854.125 209 105.0699 968911.375 131 121.0648 1304455.25 176 125.0597 360848.375 48 143.0855 236932.53125 31 145.1012 303434.75 40 157.1012 625846.4375 84 159.0804 351183.25 46 159.1168 237139.5 31 161.0961 437161.375 58 169.1012 234943.671875 31 171.1168 504060.125 67 173.0961 610798.25 82 175.1118 550770.5 74 177.091 248718.859375 32 181.1012 333184.03125 44 185.0961 632514.25 85 187.1118 596695.8125 80 189.1274 249025.625 32 197.0961 715279.4375 96 199.1118 1492838.75 202 203.1067 750314.4375 101 205.1223 262283.0625 34 209.0961 253578.15625 33 215.1067 1773280.625 240 217.1223 1161329.625 157 227.1067 2225505.0 302 233.1172 683205.0625 92 235.1329 244934.734375 32 245.1172 4056771.0 552 263.1278 4541313.0 618 281.1384 1116843.625 151 287.1278 543095.1875 73 305.1384 996717.25 134 323.1489 1140216.375 154 329.1747 331980.25 44 347.1853 582744.0625 78 365.1959 559545.0625 75 407.2064 1020418.1875 138 425.217 7330563.0 999 //