MassBank Record: AC000241



 T-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: AC000241
RECORD_TITLE: T-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$NAME: T-2 Toxin CH$NAME: Fusariotoxin T 2; Insariotoxin; T-2 mycotoxin CH$NAME: (2alpha,3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C24H34O9 CH$EXACT_MASS: 466.22027 CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 CH$LINK INCHIKEY: BXFOFFBJRFZBQZ-QYWOHJEZSA-N CH$LINK: CAS 21259-20-1 CH$LINK: PUBCHEM CID:5284461 CH$LINK: CHEMSPIDER 58828722 CH$LINK: KNAPSACK C00003192
AC$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 3.54 AC$CHROMATOGRAPHY: NAPS_RTI 1035 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 245.1163 MS$FOCUSED_ION: PRECURSOR_M/Z 489.2089 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0002-0493000000-cead676a3bd068b1ae87 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 105.0697 C8H9+ -1.79 121.0646 C8H9O1+ -1.64 137.0593 C8H9O2+ -2.98 143.0848 C11H11+ -5.17 145.1003 C11H13+ -6.15 157.1002 C12H13+ -6.31 171.1163 C13H15+ -3.18 181.1008 C14H13+ -2.16 185.0954 C13H13O1+ -3.79 187.1113 C13H15O1+ -2.43 199.1115 C14H15O1+ -1.28 203.1064 C13H15O2+ -1.3 215.1055 C14H15O2+ -5.41 227.1057 C15H15O2+ -4.24 245.1163 C15H17O3+ -3.78 267.0985 C15H16O3Na1+ -2.51 327.119 C17H20O5Na1+ -3.96 387.14 C19H24O7Na1+ -3.66 489.2082 C24H34O9Na1+ -2.65 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 105.0699 21158.44140625 45 121.0648 22956.623046875 49 137.0597 16615.1875 35 143.0855 27347.478515625 58 145.1012 26466.505859375 57 157.1012 25025.673828125 53 171.1168 35618.16015625 77 181.1012 16015.2431640625 34 185.0961 18177.943359375 38 187.1118 19408.033203125 41 199.1118 32142.404296875 69 203.1067 15880.642578125 33 215.1067 24750.669921875 53 227.1067 15987.80078125 34 245.1172 455880.125 999 267.0992 39959.4140625 86 327.1203 150558.5 329 387.1414 73106.890625 159 489.2095 33492.85546875 72 //