MassBank Record: MSBNK-Waters-WA001910
ACCESSION: MSBNK-Waters-WA001910
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0007-9400000000-00e75ab8d72914346443
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77 294 294
79 215 215
80 24 24
81 247 247
82 16 16
83 43 43
90 24 24
91 921 921
93 384 384
95 999 999
96 59 59
105 8 8
107 8 8
108 8 8
109 157 157
110 55 55
112 8 8
117 27 27
119 141 141
136 35 35
137 204 204
138 16 16
154 223 223
155 35 35
172 447 447
173 43 43
190 31 31
194 12 12
198 8 8
208 16 16
226 8 8
//
system version 2.2.6-SNAPSHOT