MassBank Record: MSBNK-Waters-WA001988
ACCESSION: MSBNK-Waters-WA001988
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4r-0910000000-5ab6eb06e3e8b42960ce
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100 121 121
101 161 161
103 35 35
105 12 12
106 12 12
109 235 235
110 192 192
112 106 106
116 12 12
117 165 165
119 12 12
122 12 12
126 12 12
127 71 71
128 137 137
129 12 12
130 12 12
135 24 24
137 564 564
138 90 90
139 192 192
140 47 47
141 16 16
142 31 31
145 31 31
148 20 20
152 27 27
155 999 999
156 12 12
164 12 12
166 16 16
167 12 12
169 20 20
171 55 55
172 35 35
176 16 16
179 24 24
182 341 341
183 12 12
197 235 235
202 12 12
206 16 16
207 12 12
213 31 31
221 27 27
222 20 20
225 474 474
227 24 24
230 16 16
231 12 12
233 16 16
236 12 12
238 16 16
//
system version 2.2.6-SNAPSHOT