MassBank Record: AC000158



 HT-2 Toxin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000158
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+Na]+
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 35 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$FOCUSED_ION: BASE_PEAK 345.1295 MS$FOCUSED_ION: PRECURSOR_M/Z 447.1984 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0002-0579300000-d42ce85de87dbf009533 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 83.0107 C2H4O2Na1+ 4.24 95.0492 C6H7O1+ 0.57 105.0699 C8H9+ 0.11 119.0853 C9H11+ -2.02 121.0646 C8H9O1+ -1.64 131.0851 C10H11+ -3.36 143.085 C11H11+ -3.77 145.1007 C11H13+ -3.39 157.1006 C12H13+ -3.77 159.08 C11H11O1+ -2.83 159.1159 C12H15+ -5.93 169.1003 C13H13+ -5.27 171.1158 C13H15+ -6.1 173.0952 C12H13O1+ -5.21 175.1109 C12H15O1+ -4.88 185.0955 C13H13O1+ -3.25 187.1109 C13H15O1+ -4.56 197.0946 C12H14O1Na1+ 4.58 199.1112 C14H15O1+ -2.78 203.1058 C13H15O2+ -4.25 204.114 C13H16O2+ -2.4 205.1213 C13H17O2+ -4.95 213.088 C12H14O2Na1+ -2.85 227.1044 C13H16O2Na1+ 0.62 255.0984 C14H16O3Na1+ -3.02 263.1271 C15H19O4+ -2.61 267.0979 C15H16O3Na1+ -4.75 285.1086 C15H18O4Na1+ -3.97 303.1196 C15H20O5Na1+ -2.29 327.119 C17H20O5Na1+ -3.96 345.1295 C17H22O6Na1+ -3.93 429.1881 C22H30O7Na1+ -0.64 447.1972 C22H32O8Na1+ -3.88 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 83.0103 47737.51171875 42 95.0491 35340.90234375 31 105.0699 95343.046875 86 119.0855 82313.484375 74 121.0648 36220.7265625 32 131.0855 39270.40234375 34 143.0855 50196.06640625 44 145.1012 60158.3046875 53 157.1012 100426.7578125 90 159.0804 44020.23828125 39 159.1168 41368.53515625 36 169.1012 38251.62109375 33 171.1168 47914.26953125 42 173.0961 48514.84375 43 175.1118 47133.98828125 42 185.0961 50383.953125 44 187.1118 45570.49609375 40 197.0937 44843.671875 39 199.1118 35405.79296875 31 203.1067 74083.6953125 66 204.1145 41182.2265625 36 205.1223 44048.8984375 39 213.0886 77980.0625 70 227.1043 66769.2265625 59 255.0992 37883.9140625 33 263.1278 48773.75 43 267.0992 48375.01171875 43 285.1097 708459.3125 645 303.1203 89493.859375 80 327.1203 181694.03125 164 345.1309 1095799.375 999 429.1884 56373.98046875 50 447.1989 521516.96875 474 //