MassBank Record: NGA02613

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T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+NH4]+
Mass Spectrum
Chemical Structure
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ACCESSION: NGA02613
RECORD_TITLE: T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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-0920000000-741c015bcc9d87e1544f PK$NUM_PEAK: 213 PK$PEAK: m/z int. rel.int. 104.4 1.72 1 104.5 2.99 2 104.6 5.13 5 104.7 8.04 8 104.8 11.23 11 104.9 14.27 14 105.0 16.79 16 105.1 17.73 17 105.2 15.61 15 105.3 10.4 10 105.4 4.49 4 118.8 3.84 3 118.9 5.06 5 119.0 6.64 6 119.1 7.73 7 119.2 7.08 7 119.3 4.62 4 119.4 1.88 1 120.7 3.45 3 120.8 4.96 4 120.9 6.97 6 121.0 8.62 8 121.1 8.93 8 121.2 7.67 7 121.3 5.34 5 121.4 2.78 2 142.5 1.92 1 142.6 3.54 3 142.7 5.98 5 142.8 8.55 8 142.9 10.22 10 143.0 10.46 10 143.1 9.48 9 143.2 7.72 7 143.3 5.4 5 143.4 2.87 2 144.6 3.89 3 144.7 5.52 5 144.8 7.67 7 144.9 9.81 9 145.0 11.58 11 145.1 13.03 13 145.2 13.73 13 145.3 12.39 12 145.4 8.49 8 145.5 3.7 3 156.5 4.22 4 156.6 6.3 6 156.7 9.61 9 156.8 13.86 13 156.9 17.84 17 157.0 19.71 19 157.1 18.91 18 157.2 16.63 16 157.3 13.69 13 157.4 9.72 9 157.5 5.02 5 158.5 1.52 1 158.6 3.71 3 158.7 7.52 7 158.8 12.54 12 158.9 17.47 17 159.0 20.71 20 159.1 21.39 21 159.2 19.64 19 159.3 15.75 15 159.4 10.21 10 159.5 4.5 4 160.8 2.32 2 160.9 3.64 3 161.0 5.53 5 161.1 7.07 7 161.2 7.12 7 161.3 5.53 5 161.4 3.21 3 168.4 2.84 2 168.5 4.47 4 168.6 8.67 8 168.7 15.39 15 168.8 23.55 23 168.9 32.0 31 169.0 39.58 39 169.1 44.54 44 169.2 44.57 44 169.3 37.86 37 169.4 25.21 25 169.5 11.23 11 169.6 1.56 1 170.5 2.59 2 170.6 3.86 3 170.7 5.93 5 170.8 9.21 9 170.9 12.68 12 171.0 14.61 14 171.1 14.87 14 171.2 14.59 14 171.3 13.68 13 171.4 10.81 10 171.5 6.13 6 171.6 1.91 1 172.5 2.01 2 172.6 3.66 3 172.7 6.26 6 172.8 9.49 9 172.9 12.75 12 173.0 15.02 15 173.1 15.36 15 173.2 13.55 13 173.3 10.1 10 173.4 6.02 6 173.5 2.58 2 180.6 2.05 2 180.7 3.49 3 180.8 5.57 5 180.9 7.7 7 181.0 8.76 8 181.1 8.11 8 181.2 6.27 6 184.3 2.1 2 184.4 4.37 4 184.5 8.68 8 184.6 17.22 17 184.7 33.41 33 184.8 58.01 57 184.9 84.19 84 185.0 100.0 99 185.1 99.22 99 185.2 87.29 87 185.3 72.84 72 185.4 56.85 56 185.5 36.25 36 185.6 14.46 14 185.7 0.86 0 186.4 2.3 2 186.5 4.16 4 186.6 7.06 7 186.7 10.58 10 186.8 13.82 13 186.9 16.51 16 187.0 19.48 19 187.1 22.77 22 187.2 24.19 24 187.3 21.28 21 187.4 14.41 14 187.5 6.8 6 187.6 1.69 1 196.3 2.08 2 196.4 4.03 4 196.5 6.46 6 196.6 11.3 11 196.7 20.46 20 196.8 31.92 31 196.9 40.54 40 197.0 44.16 44 197.1 45.56 45 197.2 46.11 46 197.3 41.71 41 197.4 29.09 29 197.5 12.77 12 197.6 1.21 1 198.5 2.57 2 198.6 3.79 3 198.7 6.95 6 198.8 11.42 11 198.9 15.88 15 199.0 20.4 20 199.1 25.17 25 199.2 27.38 27 199.3 23.18 23 199.4 13.42 13 199.5 3.95 3 202.5 2.96 2 202.6 4.28 4 202.7 6.25 6 202.8 9.46 9 202.9 13.64 13 203.0 17.23 17 203.1 18.47 18 203.2 16.77 16 203.3 12.74 12 203.4 7.63 7 203.5 3.09 3 214.3 0.69 0 214.4 1.78 1 214.5 5.79 5 214.6 13.72 13 214.7 24.88 24 214.8 37.81 37 214.9 51.27 51 215.0 63.54 63 215.1 71.31 71 215.2 70.65 70 215.3 59.5 59 215.4 40.12 40 215.5 19.18 19 215.6 4.82 4 226.7 2.5 2 226.8 3.7 3 226.9 5.24 5 227.0 7.21 7 227.1 8.94 8 227.2 9.0 8 227.3 6.73 6 227.4 3.37 3 244.7 3.82 3 244.8 5.09 5 244.9 7.65 7 245.0 11.75 11 245.1 16.28 16 245.2 18.84 18 245.3 17.1 17 245.4 11.28 11 245.5 4.59 4 //