MassBank Record: MSBNK-Waters-WA001909
ACCESSION: MSBNK-Waters-WA001909
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Gabapentin
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00bd-9400000000-4f8c5ac7dedc22a56a30
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
77 858 858
79 498 498
80 86 86
81 223 223
82 35 35
83 27 27
91 999 999
93 309 309
95 733 733
96 39 39
105 8 8
109 118 118
110 43 43
112 8 8
115 12 12
117 24 24
118 12 12
119 129 129
126 35 35
136 12 12
137 212 212
138 8 8
154 337 337
155 47 47
172 878 878
173 94 94
190 86 86
191 8 8
194 24 24
208 12 12
210 8 8
226 20 20
//
system version 2.2.6-SNAPSHOT