MassBank Record: MSBNK-Keio_Univ-KO009263
ACCESSION: MSBNK-Keio_Univ-KO009263
RECORD_TITLE: Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0006-0901000000-06a3d20c96b187c19fad
PK$ANNOTATION: m/z struct. num formula mass
113.1 1 1 C6H13N2 113.10787
141.1 1 1 C8H17N2 141.13917
280.1 1 1 C14H9F3NS 280.04078
308.1 1 1 C16H13F3NS 308.07208
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
70.2 29.86 1
113.1 14618.92 87
114.2 26.89 1
120.1 13.64 1
123.1 28.31 1
124.1 321.98 2
135.1 45.40 1
137.1 627.27 4
138.1 55.15 1
139.1 1936.70 11
140.4 17.03 1
141.1 168719.20 999
142.1 418.82 2
142.7 4.53 1
144.3 5.58 1
152.3 52.53 1
153.1 97.55 1
166.1 9.94 1
174.1 29.28 1
180.1 108.75 1
184.9 15.03 1
186.2 33.12 1
191.0 52.74 1
194.0 13.86 1
204.1 42.42 1
207.1 10.92 1
209.1 56.73 1
212.0 117.23 1
213.1 27.03 1
216.1 12.53 1
218.1 123.13 1
224.2 54.79 1
226.0 557.75 3
230.1 1119.15 7
231.1 40.67 1
235.0 14.08 1
236.1 308.85 2
237.3 57.79 1
238.1 36.34 1
239.0 60.32 1
242.1 45.09 1
244.1 237.31 1
245.0 31.09 1
246.2 42.09 1
247.0 29.12 1
248.1 545.23 3
250.1 741.10 4
252.1 22.03 1
254.2 56.84 1
255.0 75.56 1
256.1 79.76 1
257.2 62.17 1
259.9 98.15 1
262.1 1675.79 10
263.1 30.42 1
264.2 335.93 2
265.1 147.57 1
266.1 50.62 1
267.1 27.70 1
268.1 113.45 1
269.3 4.83 1
270.1 74.12 1
272.1 34.15 1
273.2 69.10 1
274.1 218.07 1
275.1 252.26 1
276.0 536.16 3
277.1 75.37 1
278.1 362.45 2
279.1 82.70 1
280.1 5688.23 34
281.1 10.47 1
282.1 62.29 1
286.2 18.19 1
288.1 1319.09 8
289.1 95.12 1
290.0 207.51 1
291.1 178.62 1
292.0 8.94 1
293.2 59.57 1
294.1 99.07 1
297.1 15.03 1
299.2 7.97 1
300.2 15.78 1
303.1 8.72 1
304.1 38.48 1
305.2 870.11 5
306.2 185.70 1
306.9 28.28 1
308.1 5683.67 34
309.0 27.09 1
309.9 31.03 1
315.2 57.23 1
316.1 199.07 1
317.1 300.15 2
319.1 504.43 3
320.2 384.36 2
323.5 37.78 1
325.2 239.45 1
326.9 7.64 1
331.2 214.49 1
332.2 28.86 1
333.2 450.07 3
339.2 17.42 1
340.3 49.31 1
346.4 27.31 1
348.2 6037.43 36
349.0 53.45 1
350.2 144.57 1
351.1 76.03 1
353.1 21.06 1
363.0 89.80 1
366.2 105.29 1
368.2 8833.46 52
369.1 27.45 1
373.1 135.80 1
377.2 17.34 1
387.2 5.97 1
388.1 880.23 5
389.2 37.17 1
391.2 10.25 1
391.9 49.20 1
408.1 8392.85 50
409.1 14.00 1
//