ACCESSION: MSBNK-Eawag-EA284851
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2848

CH$NAME: Acamprosate
CH$NAME: 3-acetamido-1-propanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.0409
CH$SMILES: O=S(=O)(O)CCCNC(=O)C
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: KEGG D07058
CH$LINK: PUBCHEM CID:71158
CH$LINK: INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64300
CH$LINK: COMPTOX DTXSID3044259

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 180.0341
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0336
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-1900000000-095fc64fb4490a8d6b4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.03 C2H4NO- 1 58.0298 2.11
  79.9574 O3S- 1 79.9574 0.33
  80.9653 HO3S- 1 80.9652 1.5
  116.072 C5H10NO2- 1 116.0717 2.22
  120.9969 C3H5O3S- 1 120.9965 3.48
  138.0233 C3H8NO3S- 1 138.023 1.83
  180.0341 C5H10NO4S- 1 180.0336 2.49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.03 179203.7 23
  79.9574 700576.4 91
  80.9653 1016589.2 132
  116.072 690984.5 90
  120.9969 228999.1 29
  138.0233 1284211.9 167
  180.0341 7664670.8 999
//