MassBank Record: MSBNK-Waters-WA000540
ACCESSION: MSBNK-Waters-WA000540
RECORD_TITLE: Pentobarbital; LC-ESI-Q; MS; NEG; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Pentobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N2O3
CH$EXACT_MASS: 226.13174
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)N=C(O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS
57-33-0
CH$LINK: INCHIKEY
WEXRUCMBJFQVBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7023435
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.920 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a6r-0950000000-e3964e9031412fcafec2
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
103 12 12
109 20 20
110 12 12
111 47 47
112 35 35
114 16 16
115 8 8
117 27 27
119 8 8
123 8 8
127 78 78
128 74 74
131 39 39
132 8 8
135 8 8
138 59 59
140 8 8
141 8 8
145 39 39
147 12 12
149 8 8
151 12 12
152 47 47
153 12 12
155 999 999
156 78 78
157 12 12
170 8 8
171 31 31
174 8 8
177 8 8
179 8 8
180 8 8
182 239 239
183 51 51
184 12 12
186 12 12
189 8 8
190 12 12
192 8 8
194 8 8
196 8 8
197 24 24
200 12 12
206 8 8
209 47 47
211 12 12
214 12 12
216 8 8
218 12 12
220 12 12
221 12 12
222 12 12
225 866 866
226 106 106
237 20 20
240 16 16
242 20 20
243 24 24
245 8 8
248 8 8
//