MassBank Record: AC000242



 T-2 Toxin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000242
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 245.1164 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$SPLASH: splash10-0a4m-1910000000-bc23f8dd90c7decc75f3 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 53.2408 55.0185 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 79.0546 C6H7+ 4.6 80.9479 81.0622 81.0703 C6H9+ 5.08 83.0495 C5H7O1+ 4.26 87.2068 90.9767 91.0544 C7H7+ 1.8 93.0701 C7H9+ 2.28 95.0494 C6H7O1+ 2.67 97.0647 C6H9O1+ -1.01 105.0698 C8H9+ -0.84 107.0492 C7H7O1+ 0.5 109.0649 C7H9O1+ 0.94 111.0442 C6H7O2+ 1.3 115.054 C9H7+ -2.05 117.0698 C9H9+ -0.75 119.0493 C8H7O1+ 1.29 119.0855 C9H11+ -0.34 121.0646 C8H9O1+ -1.64 123.044 C7H7O2+ -0.46 125.0597 C7H9O2+ -0.06 128.0615 C10H8+ -4.39 129.0693 C10H9+ -4.56 130.0771 C10H10+ -4.72 131.0853 C10H11+ -1.83 133.0642 C9H9O1+ -4.49 133.1009 C10H13+ -2.19 135.0804 C9H11O1+ -0.37 137.0591 C8H9O2+ -4.44 141.0693 C11H9+ -4.17 142.0775 C11H10+ -1.51 143.085 C11H11+ -3.77 143.0953 144.0928 C11H12+ -3.93 145.0645 C10H9O1+ -2.05 145.1005 C11H13+ -4.77 147.08 C10H11O1+ -3.06 147.1155 C9H16Na1+ 7.21 153.0692 C12H9+ -4.49 154.0772 C12H10+ -3.34 155.085 C12H11+ -3.48 156.0927 C12H12+ -4.27 157.1008 C12H13+ -2.5 158.0721 C11H10O1+ -3.31 159.08 C11H11O1+ -2.83 159.1162 C12H15+ -4.05 160.0879 C11H12O1+ -2.35 161.0955 C11H13O1+ -3.74 161.1324 C12H17+ -0.6 165.0695 C13H9+ -2.35 166.0769 C13H10+ -4.9 167.0851 C13H11+ -2.63 169.0645 C12H9O1+ -1.76 169.1005 C13H13+ -4.09 170.0723 C12H10O1+ -1.91 171.0795 C12H11O1+ -5.55 171.1159 C13H15+ -5.52 172.087 C10H13O1Na1+ 6.55 173.096 C12H13O1+ -0.59 175.075 C11H11O2+ -2.06 175.1117 C12H15O1+ -0.31 179.085 C14H11+ -3.02 181.1008 C14H13+ -2.16 181.5089 182.072 C13H10O1+ -3.43 184.0874 C13H12O1+ -4.76 185.0954 C13H13O1+ -3.79 186.1028 C13H14O1+ -6.06 187.1112 C13H15O1+ -2.96 189.0902 C12H13O2+ -4.29 197.0957 C14H13O1+ -2.04 199.1108 C14H15O1+ -4.79 199.9037 203.106 C13H15O2+ -3.27 208.7421 209.0944 C13H14O1Na1+ 3.36 212.0826 C14H12O2+ -2.76 215.1061 C14H15O2+ -2.62 227.1055 C15H15O2+ -5.13 244.0388 C13H8O5+ 8.97 245.1164 C15H17O3+ -3.37 267.9057 414.1659 C21H27O7Na1+ 2.42 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 53.2408 2895.992919921875 33 55.0185 3742.541748046875 44 67.0542 6929.85888671875 82 69.0335 4738.10595703125 56 79.0542 26740.806640625 321 80.9479 3284.2626953125 38 81.0622 2689.798583984375 31 81.0699 19580.978515625 235 83.0491 12233.3466796875 146 87.2068 2737.7080078125 32 90.9767 7050.0390625 84 91.0542 26996.375 324 93.0699 31400.6796875 378 95.0491 31278.29296875 376 97.0648 6460.0888671875 77 105.0699 58999.51953125 711 107.0491 14797.7568359375 177 109.0648 16808.37109375 201 111.0441 4260.9296875 50 115.0542 4798.85888671875 56 117.0699 16808.283203125 201 119.0491 13495.013671875 161 119.0855 27244.748046875 327 121.0648 31595.623046875 380 123.0441 4867.4853515625 57 125.0597 3361.010009765625 39 128.0621 16192.6953125 194 129.0699 32205.771484375 387 130.0777 3804.98583984375 44 131.0855 32937.65625 396 133.0648 7263.65966796875 86 133.1012 7506.67529296875 89 135.0804 7398.94189453125 88 137.0597 6915.33984375 82 141.0699 13492.4072265625 161 142.0777 31799.42578125 382 143.0855 80913.046875 976 143.0953 4667.0126953125 55 144.0934 12440.5107421875 149 145.0648 15552.9833984375 186 145.1012 35454.0625 427 147.0804 13569.4990234375 162 147.1144 3513.53173828125 41 153.0699 3415.52490234375 40 154.0777 14868.9072265625 178 155.0855 13827.1728515625 165 156.0934 40613.140625 489 157.1012 41481.40234375 499 158.0726 14392.544921875 172 159.0804 24172.705078125 290 159.1168 15974.349609375 191 160.0883 3930.761474609375 46 161.0961 6233.27783203125 74 161.1325 3773.9248046875 44 165.0699 7189.75927734375 85 166.0777 18941.57421875 227 167.0855 6477.3876953125 77 169.0648 3831.5478515625 45 169.1012 20743.623046875 249 170.0726 3643.8017578125 43 171.0804 11284.05078125 135 171.1168 47737.25 575 172.0859 11570.55078125 138 173.0961 22107.154296875 265 175.0754 4619.5703125 54 175.1118 5326.74951171875 63 179.0855 4165.22412109375 49 181.1012 17157.70703125 206 181.5089 3058.465576171875 35 182.0726 4533.1201171875 53 184.0883 6793.25146484375 81 185.0961 17169.34375 206 186.1039 7159.1552734375 85 187.1118 17434.544921875 209 189.091 3766.470458984375 44 197.0961 15766.73828125 189 199.1118 26511.345703125 319 199.9037 3349.198486328125 39 203.1067 5569.2119140625 66 208.7421 3153.319091796875 37 209.0937 4291.83837890625 50 212.0832 4082.233154296875 48 215.1067 23181.330078125 278 227.1067 6727.59814453125 80 244.0366 3508.865966796875 41 245.1172 82812.9296875 999 267.9057 3412.684814453125 40 414.1649 3126.1875 36 //