ACCESSION: MSBNK-RIKEN_NPDepo-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: 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$SPLASH: splash10-00kr-0951000000-8182e937cef83888ee16
PK$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
//