ACCESSION: MSBNK-RIKEN_NPDepo-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: 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$SPLASH: splash10-0ap0-0894000000-fb671b6cc5440f45a217
PK$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
//