ACCESSION: MSBNK-Athens_Univ-AU214507
RECORD_TITLE: Acamprosate; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 182.0491
MS$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$SPLASH: splash10-0006-0900000000-13654f3a161e58bad94c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0278 C3H8NO2S+ 1 122.027 6.75
  123.0119 C3H7O3S+ 1 123.011 7.34
  140.0382 C3H10NO3S+ 1 140.0376 4.21
  141.0409 C2[13]CH10NO3S+ 1 141.0415 -4.18
  142.0337 C3H10NO3[34]S+ 1 142.0339 -1.57
  182.0486 C5H12NO4S+ 1 182.0482 2.64
  183.0518 C4[13]CH12NO4S+ 1 183.0521 -1.66
  184.0452 C5H12NO4[34]S+ 1 184.0445 4.02
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  122.0278 588 5
  123.0119 2972 29
  140.0382 99908 999
  141.0409 2708 27
  142.0337 2720 27
  182.0486 36208 362
  183.0518 2380 23
  184.0452 1164 11
//