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MassBank Record: WA001360

Acamprosate; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001360
RECORD_TITLE: Acamprosate; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-006x-0900000000-52e5a82bfb84d070cf2c
PK$ANNOTATION: m/z type
  182 [M+H]+
  204 [M+Na]+
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  82 16 16
  86 8 8
  98 8 8
  100 31 31
  101 8 8
  122 39 39
  123 850 850
  124 35 35
  125 35 35
  130 8 8
  137 8 8
  140 999 999
  141 43 43
  142 43 43
  143 8 8
  145 8 8
  149 12 12
  161 8 8
  162 16 16
  164 16 16
  182 118 118
  183 12 12
  202 8 8
  204 47 47
//

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