ACCESSION: MSBNK-Eawag-EA284804
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 45%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 182.0486
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0482
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$SPLASH: splash10-0006-0900000000-d51d458e07e98c42c969
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.65
  59.0493 C3H7O+ 1 59.0491 1.84
  100.0757 C5H10NO+ 1 100.0757 -0.2
  122.0269 C3H8NO2S+ 1 122.027 -0.62
  123.011 C3H7O3S+ 1 123.011 -0.5
  140.0376 C3H10NO3S+ 1 140.0376 0.14
  182.0483 C5H12NO4S+ 1 182.0482 0.58
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.065 3497.2 1
  59.0493 7641.8 4
  100.0757 46941.1 25
  122.0269 15808.6 8
  123.011 295065.8 158
  140.0376 1862696.7 999
  182.0483 28342.8 15
//