MassBank Record: MSBNK-Waters-WA002344
ACCESSION: MSBNK-Waters-WA002344
RECORD_TITLE: Barbital; LC-ESI-Q; MS; NEG; 30 V, 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Barbital
CH$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$LINK: CAS
57-44-3
CH$LINK: INCHIKEY
FTOAOBMCPZCFFF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022643
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V, 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-1900000000-e703e169ecd8695fff40
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
79 39 39
85 71 71
91 90 90
95 12 12
96 16 16
98 20 20
100 24 24
109 27 27
111 20 20
113 12 12
117 47 47
121 16 16
140 321 321
141 27 27
146 16 16
155 94 94
156 12 12
163 12 12
183 999 999
184 90 90
191 20 20
//
system version 2.2.6-SNAPSHOT