MassBank Record: MSBNK-Waters-WA002724
ACCESSION: MSBNK-Waters-WA002724
RECORD_TITLE: Ibuprofen; LC-ESI-Q; MS; NEG; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Ibuprofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: CAS
15687-27-1
CH$LINK: INCHIKEY
HEFNNWSXXWATRW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5020732
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 18.650 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0940000000-ed914046ff0c10f8e65a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
104 31 31
105 35 35
107 63 63
109 20 20
112 27 27
116 63 63
117 8 8
119 196 196
120 157 157
121 243 243
125 8 8
128 39 39
130 31 31
131 24 24
134 8 8
136 415 415
137 86 86
138 43 43
139 63 63
140 20 20
141 63 63
142 27 27
145 43 43
148 106 106
149 43 43
151 63 63
154 27 27
155 114 114
158 12 12
159 110 110
161 999 999
162 43 43
163 204 204
168 31 31
170 47 47
171 16 16
172 12 12
177 27 27
181 8 8
182 27 27
185 27 27
186 12 12
188 121 121
189 35 35
193 82 82
194 35 35
195 24 24
196 27 27
197 31 31
203 20 20
205 388 388
206 39 39
209 31 31
213 71 71
215 47 47
218 16 16
219 63 63
221 43 43
222 16 16
223 90 90
225 55 55
227 24 24
228 51 51
229 27 27
230 39 39
231 90 90
233 31 31
237 24 24
238 47 47
239 12 12
240 12 12
241 47 47
242 82 82
243 59 59
244 67 67
245 94 94
247 12 12
248 8 8
249 8 8
251 31 31
256 39 39
261 133 133
//