MassBank Record: MSBNK-Waters-WA001911
ACCESSION: MSBNK-Waters-WA001911
RECORD_TITLE: Gabapentin; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Gabapentin
CH$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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0005-9800000000-e7555072cd9bfc21622d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
79 51 51
81 137 137
83 24 24
91 635 635
93 333 333
95 999 999
96 59 59
107 12 12
108 12 12
109 274 274
110 86 86
112 16 16
117 20 20
119 290 290
126 27 27
136 67 67
137 447 447
138 39 39
154 411 411
155 63 63
172 278 278
173 24 24
190 12 12
194 12 12
216 8 8
//