ACCESSION: MSBNK-Waters-WA001362
RECORD_TITLE: Acamprosate; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Acamprosate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.04088
CH$SMILES: CC(=O)NCCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
CH$LINK: CAS 77337-76-9
CH$LINK: INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3044259

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 2.480 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 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-001i-0900000000-9d505d3baa5964239839
PK$ANNOTATION: m/z type
  182 [M+H]+
  204 [M+Na]+
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91 8 8
  96 12 12
  103 31 31
  106 8 8
  115 8 8
  118 8 8
  122 31 31
  123 16 16
  140 98 98
  147 12 12
  159 16 16
  161 8 8
  182 999 999
  183 71 71
  184 55 55
  185 12 12
  194 8 8
  199 67 67
  204 98 98
  214 8 8
  216 12 12
//