ACCESSION: MSBNK-Athens_Univ-AU214508
RECORD_TITLE: Acamprosate; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2145

CH$NAME: Acamprosate
CH$NAME: 3-acetamidopropane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.0408788
CH$SMILES: C/C(=N/CCCS(=O)(=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$LINK: CHEBI 51041
CH$LINK: PUBCHEM CID:71158
CH$LINK: INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64300
CH$LINK: COMPTOX DTXSID3044259

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.779 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 182.049
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0482
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0900000000-7c9fa4e06b379fcf7ef5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0275 C3H8NO2S+ 1 122.027 3.63
  123.0112 C3H7O3S+ 1 123.011 1.06
  125.0081 C3H7O3[34]S+ 1 125.0074 5.63
  140.0378 C3H10NO3S+ 1 140.0376 1.78
  141.0416 C2[13]CH10NO3S+ 1 141.0415 0.91
  142.0338 C3H10NO3[34]S+ 1 142.0339 -1.03
  182.049 C5H12NO4S+ 1 182.0482 4.86
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  122.0275 704 21
  123.0112 14632 441
  125.0081 668 20
  140.0378 33112 999
  141.0416 1804 54
  142.0338 1184 35
  182.049 352 10
//