MassBank Record: MSBNK-Keio_Univ-KO004234
ACCESSION: MSBNK-Keio_Univ-KO004234
RECORD_TITLE: Trifluoperazine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T122
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$LINK: CAS
117-89-5
CH$LINK: KEGG
C07168
CH$LINK: NIKKAJI
J5.293K
CH$LINK: PUBCHEM
SID:9377
CH$LINK: INCHIKEY
ZEWQUBUPAILYHI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1046928
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-1900000000-2608f082c54c542054e0
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
55.700 84158.5 1
56.900 183168.5 1
58.400 237624.0 1
69.000 29703.0 1
70.000 54445599.0 213
71.000 425743.0 2
71.900 405941.0 2
79.000 39604.0 1
82.000 524753.0 2
83.300 351485.5 1
84.100 2608913.5 10
85.000 445545.0 2
86.100 2905943.5 11
91.000 49505.0 1
94.200 89109.0 1
95.000 193069.5 1
96.200 9430702.5 37
97.300 648515.5 3
98.100 17524770.0 69
99.100 683169.0 3
100.000 633664.0 2
101.400 618812.5 2
102.400 14851.5 1
105.800 410891.5 2
106.900 49505.0 1
108.100 128713.0 1
109.300 792080.0 3
110.100 277228.0 1
111.300 22202992.5 87
112.200 153465.5 1
113.200 255396295.0 999
115.100 54455.5 1
117.000 613862.0 2
120.400 24752.5 1
120.900 89109.0 1
122.300 94059.5 1
123.100 168317.0 1
124.200 1816833.5 7
124.900 49505.0 1
126.100 153465.5 1
127.000 440594.5 2
129.100 133663.5 1
130.000 64356.5 1
135.000 222772.5 1
136.000 227723.0 1
137.300 831684.0 3
138.400 222772.5 1
139.400 4297034.0 17
141.200 179138793.0 701
141.900 79208.0 1
149.100 1138615.0 4
158.100 24752.5 1
163.500 29703.0 1
170.100 34653.5 1
174.100 64356.5 1
181.100 34653.5 1
185.200 287129.0 1
192.200 128713.0 1
193.900 19802.0 1
198.300 29703.0 1
198.900 24752.5 1
205.300 44554.5 1
209.500 9901.0 1
211.300 79208.0 1
212.200 183168.5 1
218.600 59406.0 1
220.500 24752.5 1
224.200 89109.0 1
226.200 297030.0 1
230.300 727723.5 3
231.100 89109.0 1
233.600 14851.5 1
235.100 29703.0 1
236.300 79208.0 1
238.400 49505.0 1
239.300 732674.0 3
242.200 178218.0 1
244.500 801981.0 3
246.200 94059.5 1
247.600 94059.5 1
248.500 4485153.0 18
249.000 148515.0 1
250.200 133663.5 1
252.300 29703.0 1
254.100 84158.5 1
255.200 29703.0 1
257.200 29703.0 1
260.200 549505.5 2
262.200 3212874.5 13
264.100 217822.0 1
264.600 79208.0 1
266.200 79208.0 1
267.300 519802.5 2
268.300 79208.0 1
269.100 19802.0 1
270.200 123762.5 1
271.600 44554.5 1
272.300 29703.0 1
273.100 34653.5 1
274.500 445545.0 2
275.600 1539605.5 6
276.400 103960.5 1
277.200 64356.5 1
278.200 39604.0 1
279.700 113861.5 1
280.300 25688144.5 100
282.300 99010.0 1
283.300 74257.5 1
288.400 267327.0 1
289.400 19802.0 1
290.300 301980.5 1
291.200 74257.5 1
294.200 99010.0 1
300.300 14851.5 1
302.000 14851.5 1
303.800 34653.5 1
304.600 24752.5 1
305.200 143564.5 1
308.400 6089115.0 24
311.500 69307.0 1
316.500 39604.0 1
319.600 287129.0 1
320.200 113861.5 1
325.300 69307.0 1
331.700 39604.0 1
333.500 84158.5 1
347.500 19802.0 1
348.600 559406.5 2
351.300 34653.5 1
353.800 39604.0 1
355.500 14851.5 1
368.300 950496.0 4
373.000 128713.0 1
408.800 8212879.5 32
//