MassBank Record: MSBNK-RIKEN_NPDepo-NGA02614
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
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