ACCESSION: MSBNK-RIKEN_NPDepo-NGA02616
RECORD_TITLE: T2 Toxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-053r-0596600000-0cc0158d6398d5cec1ea
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  156.6 2.13 2
  156.7 3.52 3
  156.8 5.16 5
  156.9 6.52 6
  157.0 7.21 7
  157.1 6.99 6
  157.2 5.7 5
  157.3 3.6 3
  157.4 1.58 1
  168.5 1.61 1
  168.6 2.81 2
  168.7 5.08 5
  168.8 8.35 8
  168.9 11.19 11
  169.0 11.92 11
  169.1 10.52 10
  169.2 8.37 8
  169.3 6.26 6
  169.4 3.99 3
  169.5 1.75 1
  184.3 1.26 1
  184.4 2.87 2
  184.5 5.81 5
  184.6 9.76 9
  184.7 14.3 14
  184.8 19.09 19
  184.9 23.63 23
  185.0 27.32 27
  185.1 29.81 29
  185.2 30.55 30
  185.3 28.12 28
  185.4 21.38 21
  185.5 11.86 11
  185.6 3.63 3
  186.7 1.85 1
  186.8 3.34 3
  186.9 5.05 5
  187.0 6.56 6
  187.1 7.23 7
  187.2 6.51 6
  187.3 4.51 4
  187.4 2.22 2
  196.3 2.5 2
  196.4 3.3 3
  196.5 4.43 4
  196.6 6.86 6
  196.7 11.06 11
  196.8 16.33 16
  196.9 21.38 21
  197.0 25.34 25
  197.1 27.77 27
  197.2 27.94 27
  197.3 24.95 24
  197.4 18.65 18
  197.5 10.64 10
  197.6 3.75 3
  198.7 1.82 1
  198.8 3.08 3
  198.9 5.33 5
  199.0 7.55 7
  199.1 8.21 8
  199.2 6.79 6
  199.3 4.34 4
  199.4 2.26 2
  202.7 1.98 1
  202.8 3.35 3
  202.9 4.55 4
  203.0 5.62 5
  203.1 6.68 6
  203.2 7.1 7
  203.3 6.03 6
  203.4 3.64 3
  214.2 1.08 1
  214.3 2.42 2
  214.4 4.19 4
  214.5 6.2 6
  214.6 9.01 9
  214.7 13.86 13
  214.8 21.91 21
  214.9 32.93 32
  215.0 43.91 43
  215.1 50.2 50
  215.2 49.33 49
  215.3 42.43 42
  215.4 31.54 31
  215.5 18.4 18
  215.6 6.3 6
  215.7 0.06 0
  226.5 1.38 1
  226.6 2.81 2
  226.7 4.65 4
  226.8 7.01 7
  226.9 10.25 10
  227.0 13.86 13
  227.1 15.79 15
  227.2 14.07 14
  227.3 9.08 9
  227.4 3.62 3
  232.6 1.68 1
  232.7 3.29 3
  232.8 5.8 5
  232.9 7.85 7
  233.0 8.35 8
  233.1 7.71 7
  233.2 6.88 6
  233.3 5.86 5
  233.4 4.16 4
  233.5 2.04 2
  244.3 1.68 1
  244.4 3.15 3
  244.5 5.2 5
  244.6 8.32 8
  244.7 13.86 13
  244.8 23.3 23
  244.9 36.46 36
  245.0 49.71 49
  245.1 56.9 56
  245.2 53.14 53
  245.3 38.9 38
  245.4 20.45 20
  245.5 5.67 5
  245.6 0.17 0
  256.5 1.91 1
  256.6 3.55 3
  256.7 6.3 6
  256.8 10.85 10
  256.9 16.93 16
  257.0 22.38 22
  257.1 24.96 24
  257.2 24.12 24
  257.3 20.23 20
  257.4 13.76 13
  257.5 6.37 6
  257.6 1.25 1
  274.7 2.96 2
  274.8 4.09 4
  274.9 6.58 6
  275.0 9.92 9
  275.1 11.91 11
  275.2 10.7 10
  275.3 6.85 6
  275.4 2.76 2
  304.3 1.55 1
  304.4 3.6 3
  304.5 6.71 6
  304.6 12.1 12
  304.7 22.61 22
  304.8 39.66 39
  304.9 60.21 60
  305.0 77.93 77
  305.1 87.41 87
  305.2 86.59 86
  305.3 75.76 75
  305.4 56.34 56
  305.5 32.24 32
  305.6 10.78 10
  305.7 0.03 0
  364.4 1.4 1
  364.5 3.06 3
  364.6 5.11 5
  364.7 7.1 7
  364.8 9.28 9
  364.9 12.24 12
  365.0 15.51 15
  365.1 17.71 17
  365.2 17.94 17
  365.3 16.04 16
  365.4 11.9 11
  365.5 6.33 6
  365.6 1.62 1
  483.3 0.81 0
  483.4 1.98 1
  483.5 4.85 4
  483.6 10.79 10
  483.7 21.16 21
  483.8 35.65 35
  483.9 52.33 52
  484.0 69.11 69
  484.1 83.99 83
  484.2 94.9 94
  484.3 100.0 99
  484.4 96.21 96
  484.5 78.99 78
  484.6 48.97 48
  484.7 17.41 17
  484.8 0.27 0
//