MassBank Record: MSBNK-Waters-WA000539
ACCESSION: MSBNK-Waters-WA000539
RECORD_TITLE: Pentobarbital; LC-ESI-Q; MS; NEG; 60 V, 90 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 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a6r-0930000000-320a07044d31ec97a5a2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
100 31 31
101 63 63
102 20 20
105 12 12
107 35 35
108 20 20
110 35 35
111 8 8
113 35 35
114 12 12
116 8 8
117 43 43
119 43 43
122 12 12
124 16 16
126 20 20
128 114 114
129 43 43
131 24 24
133 16 16
135 24 24
136 39 39
138 102 102
140 74 74
142 82 82
148 27 27
151 39 39
152 8 8
153 27 27
155 999 999
156 35 35
161 114 114
163 106 106
165 59 59
167 27 27
170 35 35
171 137 137
172 8 8
173 125 125
175 43 43
177 12 12
182 102 102
184 20 20
185 20 20
187 20 20
188 27 27
190 12 12
193 16 16
194 8 8
202 35 35
205 39 39
208 12 12
211 39 39
213 20 20
215 16 16
219 39 39
222 39 39
223 20 20
225 595 595
227 114 114
228 43 43
230 12 12
232 12 12
235 20 20
236 12 12
241 27 27
243 8 8
245 12 12
248 35 35
//