MassBank Record: WA000540



 Pentobarbital; LC-ESI-Q; MS; NEG; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 57-33-0
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.920 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //