MassBank Record: MSBNK-Eawag-EA284861
ACCESSION: MSBNK-Eawag-EA284861
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0059-9500000000-4503d9afc6bab741521b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -1.33
79.9574 O3S- 1 79.9574 0.71
80.9652 HO3S- 1 80.9652 -0.35
116.0717 C5H10NO2- 1 116.0717 -0.36
120.9969 C3H5O3S- 1 120.9965 3.07
138.0231 C3H8NO3S- 1 138.023 0.45
180.0337 C5H10NO4S- 1 180.0336 0.49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
58.0298 6512.8 7
79.9574 870051.4 999
80.9652 116327.5 133
116.0717 17764.2 20
120.9969 8161.3 9
138.0231 33136.7 38
180.0337 529626.8 608
//