MassBank Record: SM876251



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

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //