MassBank Record: EA284864



 Acamprosate; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA284864
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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 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$SPLASH: splash10-001i-1900000000-dac38f625c8648b643c4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.03 C2H4NO- 1 58.0298 2.46 79.9574 O3S- 1 79.9574 0.58 80.9652 HO3S- 1 80.9652 0.27 116.0717 C5H10NO2- 1 116.0717 0.41 120.9964 C3H5O3S- 1 120.9965 -0.81 138.0231 C3H8NO3S- 1 138.023 0.45 180.0339 C5H10NO4S- 1 180.0336 1.49 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.03 18048.8 6 79.9574 165606.1 58 80.9652 271414.3 96 116.0717 105056.2 37 120.9964 30646.6 10 138.0231 357879.7 126 180.0339 2817691.2 999 //