ACCESSION: MSBNK-RIKEN_NPDepo-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: CC BY
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
//