MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003111
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003111
RECORD_TITLE: TRIFLUOPERAZINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: TRIFLUOPERAZINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H24F3N3S
CH$EXACT_MASS: 407.16430
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(C(F)(F)F)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
CH$LINK: INCHIKEY
ZEWQUBUPAILYHI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1046928
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03kc-9730000000-49438d7f5a4236b51602
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
41 14.9 149
42 38.9 389
43 56.9 569
44 1.89 19
55 8.9 89
56 15.9 159
57 14.9 149
58 1.29 13
69 5.9 59
70 82 820
71 23.9 239
83 0.59 6
84 6.9 69
85 12.9 129
96 4.9 49
97 1.19 12
98 20.9 209
99 17.9 179
111 24.9 249
112 0.49 5
113 99.99 999
114 26.9 269
127 45.9 459
139 0.59 6
141 44.9 449
152 3.9 39
153 3.9 39
157 0.29 3
184 4.9 49
196 8.9 89
197 5.9 59
202 0.39 4
222 4.9 49
234 3.9 39
247 4.9 49
248 4.49 45
249 5.9 59
260 1.9 19
266 42.9 429
267 1.29 13
280 17.9 179
281 17.9 179
291 3.9 39
292 0.39 4
293 9.9 99
294 5.9 59
306 4.9 49
307 0.49 5
336 0.9 9
350 0.9 9
362 0.9 9
407 17.9 179
//
system version 2.2.8-SNAPSHOT