MassBank Record: MSBNK-Keio_Univ-KO009107
ACCESSION: MSBNK-Keio_Univ-KO009107
RECORD_TITLE: Fenfluramine; LC-ESI-IT; MS2; m/z: 232; [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 F016
CH$NAME: Fenfluramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16F3N
CH$EXACT_MASS: 231.12348
CH$SMILES: CCNC(C)Cc(c1)cc(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
CH$LINK: CAS
458-24-2
CH$LINK: KEGG
C06996
CH$LINK: NIKKAJI
J5.760F
CH$LINK: PUBCHEM
SID:9209
CH$LINK: INCHIKEY
DBGIVFWFUFKIQN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023044
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 232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4r-0900000000-8fa48db488adb62ea334
PK$ANNOTATION: m/z struct. num formula mass
159.0 1 1 C8H6F3 159.04216
187.1 1 1 C10H10F3 187.07346
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
67.2 2.44 1
70.2 0.94 1
71.2 4.25 1
72.2 31.12 7
73.2 4.38 1
74.1 6.87 2
81.1 2.94 1
82.2 0.63 1
85.1 4.06 1
86.2 3.69 1
87.2 1.94 1
89.2 3.12 1
92.1 3.38 1
93.1 3.38 1
95.1 13.94 3
96.0 5.06 1
98.1 15.87 4
101.2 3.50 1
106.1 26.50 6
107.1 18.87 4
108.0 8.44 2
109.1 3.12 1
110.1 3.19 1
111.1 7.50 2
112.1 0.81 1
113.1 3.19 1
116.1 11.25 3
119.1 11.87 3
120.1 7.31 2
122.1 29.87 7
123.1 4.69 1
124.1 13.68 3
125.1 10.88 3
126.0 2.94 1
127.9 1.00 1
129.2 7.44 2
130.9 8.75 2
132.1 10.50 2
134.1 13.44 3
135.2 6.69 2
136.1 15.06 4
137.1 8.81 2
140.1 6.44 2
143.1 6.87 2
144.0 12.62 3
145.2 7.69 2
146.0 6.19 1
147.1 6.31 1
148.1 25.56 6
149.1 6.25 1
150.1 18.44 4
151.0 7.12 2
153.0 1.37 1
154.1 6.25 1
155.2 12.00 3
156.1 2.75 1
156.8 5.62 1
158.2 15.63 4
159.0 4258.52 999
159.9 35.56 8
161.1 18.81 4
162.1 10.37 2
163.0 6.50 2
164.1 1.75 1
167.2 3.94 1
167.9 1.12 1
169.2 11.50 3
170.2 65.94 15
171.2 6.00 1
172.1 17.69 4
173.1 12.25 3
174.1 25.50 6
175.0 6.94 2
176.1 30.50 7
179.1 3.94 1
185.1 3.25 1
186.1 103.55 24
187.1 2623.94 616
188.1 51.56 12
188.9 10.00 2
190.1 59.18 14
192.1 36.87 9
195.4 1.25 1
196.1 20.75 5
197.1 13.43 3
200.1 20.43 5
202.1 1.94 1
203.2 3.62 1
204.2 31.00 7
212.1 58.87 14
213.2 28.31 7
214.1 119.43 28
215.1 83.55 20
217.0 9.06 2
231.2 108.12 25
232.2 121.25 28
233.1 21.37 5
234.1 10.31 2
235.1 5.94 1
237.2 1.50 1
248.0 6.56 2
250.0 3.31 1
251.0 9.31 2
252.8 11.62 3
269.9 1.50 1
278.1 4.81 1
//