MassBank Record: EA284813



 Acamprosate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA284813
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: CHEMSPIDER 64300
AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00di-1900000000-1089cca2bf8eb2fda2b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.27 59.0491 C3H7O+ 1 59.0491 -0.7 100.0756 C5H10NO+ 1 100.0757 -0.9 122.0272 C3H8NO2S+ 1 122.027 1.59 123.011 C3H7O3S+ 1 123.011 -0.34 140.0376 C3H10NO3S+ 1 140.0376 -0.29 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 58.0651 9230.4 101 59.0491 8262 90 100.0756 3969.7 43 122.0272 3243.7 35 123.011 90917.6 999 140.0376 17074.2 187 //