ACCESSION: MSBNK-Waters-WA001359
RECORD_TITLE: Acamprosate; LC-ESI-Q; MS; POS; 60 V, 90 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 60 V, 90 V

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

PK$SPLASH: splash10-00dl-3900000000-31a58cec09706c32d902
PK$ANNOTATION: m/z type
  182 [M+H]+
  204 [M+Na]+
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  78 149 149
  79 51 51
  80 59 59
  82 188 188
  83 78 78
  86 294 294
  91 98 98
  92 16 16
  94 20 20
  96 74 74
  97 55 55
  99 24 24
  100 27 27
  101 20 20
  102 12 12
  104 12 12
  109 24 24
  114 20 20
  116 90 90
  117 110 110
  118 106 106
  120 12 12
  122 153 153
  123 999 999
  124 51 51
  125 24 24
  127 16 16
  128 78 78
  130 47 47
  133 12 12
  135 59 59
  138 8 8
  139 24 24
  140 584 584
  142 67 67
  145 20 20
  147 20 20
  148 16 16
  152 27 27
  156 12 12
  158 24 24
  161 35 35
  162 31 31
  163 31 31
  165 51 51
  166 39 39
  171 31 31
  175 12 12
  181 20 20
  182 196 196
  183 20 20
  184 8 8
  189 12 12
  197 27 27
  199 16 16
  201 8 8
  202 27 27
  204 12 12
  206 24 24
  207 8 8
  210 8 8
  213 12 12
//