MassBank Record: MSBNK-Waters-WA001912
ACCESSION: MSBNK-Waters-WA001912
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Gabapentin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO2
CH$EXACT_MASS: 171.12593
CH$SMILES: NCC(C1)(CCCC1)CC(O)=O
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: CAS
60142-96-3
CH$LINK: INCHIKEY
UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020074
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 6.300 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udr-2900000000-fd69d2593a4191486210
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
79 8 8
81 27 27
91 172 172
93 137 137
95 380 380
96 24 24
109 192 192
110 47 47
112 12 12
119 270 270
120 20 20
126 24 24
136 43 43
137 772 772
138 71 71
154 999 999
155 145 145
156 12 12
172 427 427
173 47 47
190 8 8
194 12 12
//