MassBank Record: MSBNK-Keio_Univ-KO008869
ACCESSION: MSBNK-Keio_Univ-KO008869
RECORD_TITLE: (+-)-Baclofen; LC-ESI-IT; MS2; m/z: 214; [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 B013
CH$NAME: Baclofen
CH$NAME: (+-)-Baclofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12ClNO2
CH$EXACT_MASS: 213.05566
CH$SMILES: NCC(CC(O)=O)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
CH$LINK: KEGG
C06841
CH$LINK: PUBCHEM 9059
CH$LINK: INCHIKEY
KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022641
AC$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$FOCUSED_ION: PRECURSOR_M/Z 214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-0900000000-d1da4625d180fe0af521
PK$ANNOTATION: m/z struct. num formula mass
151.0 1 1 C9H8Cl 151.03145
179.0 1 1 C10H8ClO 179.02637
196.1 1 1 C10H11ClNO 196.05292
197.0 1 1 C10H10ClO2 197.03693
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
67.1 24.87 1
69.2 176.70 1
71.3 60.55 1
72.2 262.76 2
77.2 1364.15 10
79.1 31.30 1
81.1 37.95 1
83.1 123.50 1
84.2 72.30 1
85.1 87.01 1
86.2 85.93 1
88.2 35.30 1
90.2 81.98 1
92.0 30.33 1
93.2 217.03 2
95.1 632.37 5
96.0 3.76 1
97.1 242.65 2
98.2 93.31 1
99.2 97.53 1
101.1 23.89 1
102.0 111.41 1
103.1 66.06 1
104.9 19.08 1
110.2 35.41 1
111.1 172.99 1
112.1 101.36 1
114.1 85.66 1
115.1 297.20 2
116.0 244.36 2
118.1 23.27 1
119.1 26.22 1
119.8 96.20 1
120.9 20.14 1
123.1 54.38 1
125.1 412.53 3
126.0 2.19 1
127.2 97.34 1
129.1 147.50 1
130.0 87.36 1
131.1 105.74 1
133.0 114.86 1
134.0 33.19 1
135.2 318.87 2
136.1 33.46 1
137.1 104.88 1
139.2 142.88 1
140.1 152.82 1
141.0 19468.80 140
142.1 66.38 1
143.1 1221.81 9
144.1 1382.01 10
149.1 53.55 1
150.2 41.82 1
151.0 28630.56 206
152.1 59.63 1
153.0 181.21 1
154.0 3298.75 24
155.0 899.88 6
156.1 19.06 1
157.2 547.64 4
158.0 56346.00 405
158.9 159.26 1
160.1 80.44 1
161.4 86.20 1
163.0 247.00 2
165.1 38.03 1
166.1 79.96 1
167.1 248.03 2
168.3 290.54 2
169.1 13.19 1
171.1 897.68 6
172.1 61.79 1
175.9 67.09 1
177.1 113.61 1
178.1 1559.92 11
179.0 36618.02 263
180.1 7.11 1
181.1 98.66 1
182.0 148.66 1
183.2 2.03 1
185.1 386.21 3
186.2 121.50 1
187.2 262.83 2
187.9 27.60 1
193.2 3.22 1
194.1 5.92 1
195.2 675.03 5
196.1 86528.37 622
197.0 138897.77 999
198.0 271.20 2
199.0 272.73 2
200.2 15.25 1
201.0 9.65 1
201.9 31.54 1
203.1 137.13 1
209.3 88.87 1
214.1 377.26 3
215.0 648.74 5
216.1 169.45 1
217.4 18.00 1
218.1 15.60 1
219.6 19.14 1
221.0 76.45 1
223.6 25.87 1
225.3 30.62 1
226.9 26.08 1
227.8 68.95 1
229.0 17.87 1
230.9 34.11 1
232.0 12.65 1
232.7 10.16 1
235.9 25.68 1
237.1 29.41 1
258.9 77.42 1
//