MassBank Record: MSBNK-Waters-WA001987
ACCESSION: MSBNK-Waters-WA001987
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Amobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N2O3
CH$EXACT_MASS: 226.13174
CH$SMILES: CC(C)CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS
57-43-2
CH$LINK: INCHIKEY
VIROVYVQCGLCII-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020081
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0920000000-b452e5de23f3a0bcdc3f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
100 176 176
101 118 118
102 12 12
103 12 12
105 16 16
109 145 145
110 59 59
112 47 47
115 16 16
117 74 74
119 35 35
120 47 47
123 35 35
126 47 47
127 35 35
128 12 12
129 35 35
131 20 20
136 20 20
139 63 63
141 31 31
142 12 12
144 16 16
147 78 78
149 16 16
155 999 999
156 31 31
158 20 20
164 12 12
169 55 55
171 133 133
177 16 16
180 12 12
182 31 31
183 153 153
186 20 20
189 24 24
191 47 47
197 121 121
198 20 20
201 24 24
203 27 27
206 16 16
208 12 12
211 12 12
213 55 55
219 20 20
220 24 24
221 20 20
225 364 364
226 47 47
228 16 16
235 20 20
236 20 20
240 12 12
//