MassBank Record: WA002343



 Barbital; LC-ESI-Q; MS; NEG; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002343
RECORD_TITLE: Barbital; 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Barbital CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H12N2O3 CH$EXACT_MASS: 184.08479 CH$SMILES: CCC(CC)(C(=O)1)C(=O)NC(=O)N1 CH$IUPAC: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 57-44-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.000 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-2900000000-5966d1f8e02be73d21f7 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 79 321 321 81 24 24 84 94 94 85 43 43 87 16 16 93 74 74 95 27 27 96 24 24 97 24 24 100 313 313 101 12 12 102 27 27 109 149 149 111 168 168 113 43 43 117 94 94 119 39 39 121 12 12 123 20 20 128 16 16 133 12 12 136 12 12 140 325 325 141 20 20 146 20 20 147 24 24 149 24 24 153 12 12 155 20 20 156 16 16 159 12 12 167 20 20 178 12 12 183 999 999 184 102 102 185 27 27 186 12 12 189 55 55 191 20 20 194 12 12 //