MassBank Record: MSBNK-Waters-WA002342
ACCESSION: MSBNK-Waters-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: 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 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
//