MassBank Record: NGA02615

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T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+NH4]+
Mass Spectrum
Chemical Structure
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ACCESSION: NGA02615
RECORD_TITLE: T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: T2 Toxin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C24H34O9 CH$EXACT_MASS: 466.5332 CH$SMILES: CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1OC1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 CH$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$LINK: CAS 21259-20-1 CH$LINK: CHEMSPIDER 4447526 461455 21470022 24765694 CH$LINK: INCHIKEY BXFOFFBJRFZBQZ-PPFYZKLNSA-N CH$LINK: PUBCHEM CID:6711181
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0ap0-0894000000-fb671b6cc5440f45a217 PK$NUM_PEAK: 240 PK$PEAK: m/z int. rel.int. 104.4 1.26 1 104.5 2.5 2 104.6 4.14 4 104.7 5.93 5 104.8 7.45 7 104.9 8.41 8 105.0 8.96 8 105.1 9.2 9 105.2 8.62 8 105.3 6.63 6 105.4 3.67 3 142.7 1.34 1 142.8 2.66 2 142.9 4.04 4 143.0 4.85 4 143.1 4.68 4 143.2 3.66 3 156.8 4.09 4 156.9 6.91 6 157.0 10.93 10 157.1 13.25 13 157.2 12.04 12 157.3 8.27 8 157.4 4.29 4 157.5 1.57 1 158.5 1.71 1 158.6 3.32 3 158.7 5.35 5 158.8 7.0 6 158.9 7.59 7 159.0 7.22 7 159.1 6.42 6 159.2 5.42 5 159.3 4.1 4 159.4 2.55 2 168.5 3.1 3 168.6 3.97 3 168.7 6.67 6 168.8 10.72 10 168.9 14.31 14 169.0 16.93 16 169.1 19.6 19 169.2 21.82 21 169.3 20.56 20 169.4 14.36 14 169.5 6.22 6 169.6 0.76 0 170.6 2.72 2 170.7 3.71 3 170.8 5.07 5 170.9 6.85 6 171.0 8.52 8 171.1 9.28 9 171.2 8.58 8 171.3 6.55 6 171.4 3.93 3 172.6 2.1 2 172.7 3.39 3 172.8 5.31 5 172.9 7.62 7 173.0 9.29 9 173.1 9.25 9 173.2 7.5 7 173.3 5.03 5 173.4 2.93 2 184.2 1.07 1 184.3 3.0 2 184.4 6.74 6 184.5 12.35 12 184.6 20.37 20 184.7 31.9 31 184.8 46.93 46 184.9 62.63 62 185.0 74.76 74 185.1 80.84 80 185.2 80.48 80 185.3 72.68 72 185.4 55.83 55 185.5 32.44 32 185.6 10.97 10 185.7 0.0 0 186.5 2.2 2 186.6 3.48 3 186.7 5.37 5 186.8 8.28 8 186.9 12.21 12 187.0 16.22 16 187.1 18.86 18 187.2 18.9 18 187.3 15.91 15 187.4 10.57 10 187.5 4.84 4 187.6 1.16 1 196.3 1.97 1 196.4 4.09 4 196.5 7.71 7 196.6 12.39 12 196.7 17.61 17 196.8 24.17 24 196.9 33.27 33 197.0 43.51 43 197.1 50.72 50 197.2 51.07 51 197.3 43.31 43 197.4 29.21 29 197.5 13.57 13 197.6 2.34 2 198.7 2.39 2 198.8 4.15 4 198.9 7.22 7 199.0 11.2 11 199.1 14.22 14 199.2 14.29 14 199.3 11.14 11 199.4 6.45 6 199.5 2.42 2 202.3 1.88 1 202.4 3.92 3 202.5 5.82 5 202.6 6.85 6 202.7 7.6 7 202.8 9.48 9 202.9 12.86 12 203.0 16.35 16 203.1 17.93 17 203.2 16.45 16 203.3 12.24 12 203.4 6.88 6 203.5 2.57 2 214.2 1.24 1 214.3 2.44 2 214.4 4.5 4 214.5 8.94 8 214.6 17.99 17 214.7 32.14 32 214.8 48.84 48 214.9 64.73 64 215.0 77.89 77 215.1 86.44 86 215.2 85.95 85 215.3 71.8 71 215.4 45.96 45 215.5 18.84 18 215.6 1.44 1 226.4 2.18 2 226.5 3.29 3 226.6 4.71 4 226.7 7.48 7 226.8 12.32 12 226.9 17.96 17 227.0 21.56 21 227.1 21.31 21 227.2 17.83 17 227.3 12.79 12 227.4 7.43 7 227.5 2.84 2 232.5 3.23 3 232.6 4.87 4 232.7 8.75 8 232.8 14.04 14 232.9 17.58 17 233.0 17.73 17 233.1 16.67 16 233.2 16.84 16 233.3 16.84 16 233.4 13.62 13 233.5 7.49 7 233.6 2.17 2 244.2 0.28 0 244.3 2.38 2 244.4 6.81 6 244.5 12.46 12 244.6 18.53 18 244.7 25.73 25 244.8 34.81 34 244.9 44.05 44 245.0 49.81 49 245.1 50.23 50 245.2 46.41 46 245.3 39.36 39 245.4 28.45 28 245.5 14.87 14 245.6 3.45 3 256.4 1.94 1 256.5 3.26 3 256.6 5.36 5 256.7 9.48 9 256.8 16.3 16 256.9 23.98 23 257.0 29.4 29 257.1 31.15 31 257.2 29.32 29 257.3 23.8 23 257.4 15.08 15 257.5 6.18 6 257.6 1.04 1 274.6 2.48 2 274.7 3.45 3 274.8 5.0 4 274.9 7.54 7 275.0 10.74 10 275.1 13.19 13 275.2 13.12 13 275.3 9.98 9 275.4 5.25 5 275.5 1.45 1 304.3 2.28 2 304.4 3.81 3 304.5 7.01 7 304.6 14.87 14 304.7 30.06 30 304.8 51.12 51 304.9 72.66 72 305.0 89.42 89 305.1 98.92 98 305.2 100.0 99 305.3 90.4 90 305.4 68.58 68 305.5 38.91 38 305.6 12.23 12 305.7 0.0 0 364.6 1.53 1 364.7 3.85 3 364.8 6.7 6 364.9 8.73 8 365.0 9.17 9 365.1 8.36 8 365.2 6.93 6 365.3 5.11 5 365.4 3.07 3 483.7 3.02 3 483.8 4.82 4 483.9 8.05 8 484.0 11.48 11 484.1 13.08 13 484.2 12.11 12 484.3 9.83 9 484.4 7.55 7 484.5 5.26 5 484.6 2.72 2 //