MassBank Record: MSBNK-Waters-WA001989
ACCESSION: MSBNK-Waters-WA001989
RECORD_TITLE: Amobarbital; LC-ESI-Q; MS; NEG; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-057i-0940000000-911044a03c720d1db55f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
101 172 172
102 31 31
106 20 20
110 27 27
111 24 24
112 71 71
117 98 98
119 12 12
124 12 12
125 12 12
127 12 12
128 59 59
131 12 12
136 16 16
138 39 39
144 16 16
147 27 27
155 764 764
156 20 20
163 20 20
169 43 43
170 27 27
171 39 39
173 24 24
179 12 12
182 666 666
191 39 39
196 12 12
197 255 255
209 27 27
213 12 12
218 12 12
224 24 24
225 999 999
226 106 106
237 12 12
//