ACCESSION: MSBNK-Waters-WA001363
RECORD_TITLE: Acamprosate; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-001i-0900000000-18d991bc0db6fafa2ca4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  80 12 12
  81 20 20
  89 20 20
  116 16 16
  121 12 12
  126 67 67
  128 39 39
  129 8 8
  138 20 20
  161 16 16
  162 12 12
  163 12 12
  170 16 16
  172 16 16
  180 999 999
  181 47 47
  182 51 51
  183 8 8
  196 145 145
  198 149 149
  200 98 98
  202 20 20
  209 8 8
  214 27 27
  216 20 20
//