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MassBank Record: MSBNK-CASMI_2016-SM876251

Dodecylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-CASMI_2016-SM876251
RECORD_TITLE: Dodecylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8762

CH$NAME: Dodecylbenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H30O3S
CH$EXACT_MASS: 326.19157
CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
CH$LINK: CAS 121-65-3
CH$LINK: PUBCHEM CID:8485
CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8172
CH$LINK: COMPTOX DTXSID8050443

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.195 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 112.9848
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1843
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0209000000-4a579ba26b483f6ad141
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0042 C7H6O3S- 1 170.0043 -0.55
  183.0121 C8H7O3S- 1 183.0121 0.03
  184.0199 C8H8O3S- 1 184.02 -0.08
  197.0277 C9H9O3S- 1 197.0278 -0.39
  255.1376 C9H23N2O4S- 1 255.1384 -3.32
  261.2236 C18H29O- 1 261.2224 4.76
  325.1842 C18H29O3S- 1 325.1843 -0.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  170.0042 6111.6 9
  183.0121 143880.9 219
  184.0199 18490.4 28
  197.0277 15147.7 23
  255.1376 3625.8 5
  261.2236 2794.9 4
  325.1842 656324.6 999
//

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