MassBank Record: MSBNK-RIKEN_NPDepo-NGA02615
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
//
system version 2.2.6-SNAPSHOT