MassBank Record: WA002342



 Barbital; LC-ESI-Q; MS; NEG; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002342
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 90 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0f89-2900000000-6e6a733c83a1b690866d PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 79 329 329 84 121 121 85 27 27 89 12 12 93 94 94 95 24 24 96 47 47 98 24 24 100 592 592 101 31 31 107 16 16 109 63 63 111 200 200 113 24 24 115 27 27 117 165 165 118 24 24 119 20 20 121 16 16 122 16 16 125 24 24 138 24 24 140 204 204 141 12 12 153 20 20 154 16 16 155 55 55 172 24 24 175 16 16 179 20 20 183 999 999 184 86 86 185 12 12 186 24 24 189 35 35 190 20 20 194 12 12 //