MassBank Record: AC000237



 T-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: AC000237
RECORD_TITLE: T-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$NAME: T-2 Toxin CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 3.54 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 105.0701 MS$FOCUSED_ION: PRECURSOR_M/Z 467.227 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a4m-5920000000-8d7889e4beed32c8296b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 51.9221 56.6479 67.0548 C5H7+ 8.41 70.56 73.2882 79.0546 C6H7+ 4.6 79.7543 83.0496 C5H7O1+ 5.47 90.9769 91.0544 C7H7+ 1.8 92.9402 93.0699 C7H9+ 0.13 93.7762 95.0492 C6H7O1+ 0.57 105.0701 C8H9+ 2.02 106.0733 107.7649 113.5566 115.9786 119.0497 C8H7O1+ 4.65 119.0851 C9H11+ -3.69 121.0646 C8H9O1+ -1.64 122.0683 123.0432 C7H7O2+ -6.96 129.0693 C10H9+ -4.56 143.0848 C11H11+ -5.17 144.0888 156.0929 C12H12+ -2.99 157.0999 C12H13+ -8.22 158.1039 167.0813 216.1104 245.1162 C15H17O3+ -4.19 246.1208 247.1213 249.4669 349.9236 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 51.9221 2491.92919921875 175 56.6479 2639.13671875 186 67.0542 2364.10009765625 166 70.56 2626.4404296875 185 73.2882 2405.6005859375 169 79.0542 4939.337890625 349 79.7543 2617.347900390625 184 83.0491 4655.97509765625 329 90.9769 3424.303466796875 241 91.0542 3003.326416015625 211 92.9402 2593.349853515625 182 93.0699 6153.0556640625 435 93.7762 3071.120849609375 216 95.0491 4515.74609375 319 105.0699 14106.248046875 999 106.0733 3976.3642578125 280 107.7649 3619.71826171875 255 113.5566 3700.063232421875 261 115.9786 2607.203125 183 119.0491 3361.586669921875 237 119.0855 4797.64306640625 339 121.0648 3550.253662109375 250 122.0683 4048.06298828125 285 123.0441 4404.5791015625 311 129.0699 2784.7626953125 196 143.0855 7217.42919921875 510 144.0888 6323.31884765625 447 156.0934 5979.56640625 422 157.1012 6674.638671875 472 158.1039 4344.73583984375 307 167.0813 3053.152587890625 215 216.1104 3630.9853515625 256 245.1172 6623.115234375 468 246.1208 4139.0556640625 292 247.1213 7196.50341796875 509 249.4669 2850.90478515625 201 349.9236 3401.732666015625 240 //