MassBank Record: NGA02614

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T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+NH4]+
Mass Spectrum
Chemical Structure
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ACCESSION: NGA02614
RECORD_TITLE: T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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: splash10-00kr-0951000000-8182e937cef83888ee16 PK$NUM_PEAK: 238 PK$PEAK: m/z int. rel.int. 104.4 0.92 0 104.5 2.28 2 104.6 4.2 4 104.7 6.04 6 104.8 7.3 7 104.9 8.01 8 105.0 8.22 8 105.1 7.8 7 105.2 6.63 6 105.3 4.95 4 105.4 3.15 3 144.7 2.3 2 144.8 4.21 4 144.9 6.88 6 145.0 9.1 9 145.1 9.44 9 145.2 7.84 7 145.3 5.48 5 145.4 3.28 3 156.6 2.1 2 156.7 4.08 4 156.8 7.63 7 156.9 12.11 12 157.0 15.46 15 157.1 15.39 15 157.2 11.52 11 157.3 6.02 6 157.4 1.78 1 158.6 1.02 1 158.7 2.73 2 158.8 6.1 6 158.9 10.48 10 159.0 13.9 13 159.1 14.41 14 159.2 11.84 11 159.3 7.73 7 159.4 3.94 3 160.7 1.74 1 160.8 3.21 3 160.9 4.76 4 161.0 5.54 5 161.1 4.87 4 161.2 3.07 3 168.2 0.73 0 168.3 2.14 2 168.4 5.07 5 168.5 8.69 8 168.6 11.75 11 168.7 14.07 14 168.8 16.51 16 168.9 19.97 19 169.0 24.72 24 169.1 30.22 30 169.2 34.01 33 169.3 32.21 32 169.4 23.33 23 169.5 11.2 11 169.6 2.02 2 170.6 3.41 3 170.7 4.69 4 170.8 6.84 6 170.9 9.75 9 171.0 12.41 12 171.1 13.49 13 171.2 12.17 12 171.3 8.76 8 171.4 4.68 4 171.5 1.55 1 172.4 1.71 1 172.5 2.85 2 172.6 3.93 3 172.7 5.04 5 172.8 6.32 6 172.9 7.52 7 173.0 8.26 8 173.1 8.58 8 173.2 8.57 8 173.3 7.81 7 173.4 5.77 5 173.5 2.99 2 180.7 3.32 3 180.8 4.44 4 180.9 5.79 5 181.0 7.15 7 181.1 7.55 7 181.2 6.27 6 181.3 4.11 4 184.2 1.3 1 184.3 3.48 3 184.4 6.94 6 184.5 11.12 11 184.6 16.8 16 184.7 27.32 27 184.8 45.73 45 184.9 69.21 69 185.0 89.46 89 185.1 100.0 99 185.2 99.75 99 185.3 88.8 88 185.4 66.63 66 185.5 37.5 37 185.6 11.98 11 185.7 0.42 0 186.4 1.65 1 186.5 3.29 3 186.6 6.1 6 186.7 9.52 9 186.8 12.72 12 186.9 15.76 15 187.0 19.14 19 187.1 22.22 22 187.2 23.01 22 187.3 19.85 19 187.4 13.19 13 187.5 5.79 5 187.6 0.83 0 196.2 1.68 1 196.3 3.38 3 196.4 5.66 5 196.5 8.32 8 196.6 12.55 12 196.7 20.33 20 196.8 32.17 32 196.9 45.96 45 197.0 57.9 57 197.1 64.1 64 197.2 61.94 61 197.3 51.01 50 197.4 33.88 33 197.5 15.93 15 197.6 3.07 3 198.4 2.05 2 198.5 3.89 3 198.6 6.41 6 198.7 8.78 8 198.8 10.94 10 198.9 14.21 14 199.0 19.08 19 199.1 23.56 23 199.2 24.94 24 199.3 22.12 22 199.4 15.79 15 199.5 8.01 8 199.6 1.78 1 202.3 1.8 1 202.4 2.99 2 202.5 4.22 4 202.6 6.07 6 202.7 9.45 9 202.8 14.09 14 202.9 18.93 18 203.0 22.85 22 203.1 24.86 24 203.2 23.82 23 203.3 19.01 18 203.4 11.51 11 203.5 4.29 4 214.2 0.23 0 214.3 1.73 1 214.4 5.71 5 214.5 12.51 12 214.6 22.24 22 214.7 36.08 36 214.8 53.6 53 214.9 70.16 70 215.0 80.16 80 215.1 82.89 82 215.2 80.7 80 215.3 72.08 72 215.4 53.12 53 215.5 27.18 27 215.6 5.6 5 215.7 0.0 0 226.6 1.64 1 226.7 3.49 3 226.8 6.17 6 226.9 9.24 9 227.0 12.29 12 227.1 14.85 14 227.2 15.86 15 227.3 14.03 14 227.4 9.44 9 227.5 4.17 4 232.5 1.67 1 232.6 3.57 3 232.7 5.82 5 232.8 7.57 7 232.9 8.18 8 233.0 8.22 8 233.1 9.29 9 233.2 11.61 11 233.3 12.82 12 233.4 10.5 10 233.5 5.56 5 233.6 1.22 1 244.3 1.97 1 244.4 3.41 3 244.5 4.97 4 244.6 6.78 6 244.7 9.48 9 244.8 13.56 13 244.9 18.32 18 245.0 22.11 22 245.1 24.11 24 245.2 24.56 24 245.3 22.83 22 245.4 17.63 17 245.5 9.83 9 245.6 3.07 3 256.7 4.56 4 256.8 5.45 5 256.9 6.99 6 257.0 8.92 8 257.1 10.5 10 257.2 11.06 11 257.3 9.9 9 257.4 6.85 6 257.5 3.03 3 274.8 2.94 2 274.9 4.59 4 275.0 6.31 6 275.1 7.22 7 275.2 6.43 6 275.3 4.03 4 304.3 1.4 1 304.4 2.58 2 304.5 4.34 4 304.6 7.1 7 304.7 11.79 11 304.8 19.11 19 304.9 28.76 28 305.0 39.2 39 305.1 47.67 47 305.2 50.43 50 305.3 44.32 44 305.4 30.13 30 305.5 13.77 13 305.6 2.62 2 //