MassBank Record: SM834451



 m-Xylene-4-sulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM834451
RECORD_TITLE: m-Xylene-4-sulfonic 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 8344

CH$NAME: m-Xylene-4-sulfonic acid CH$NAME: 2,4-dimethylbenzenesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10O3S CH$EXACT_MASS: 186.03507 CH$SMILES: Cc1ccc(c(c1)C)S(=O)(=O)O CH$IUPAC: InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11) CH$LINK: CAS 88-61-9 CH$LINK: PUBCHEM CID:6938 CH$LINK: INCHIKEY CHZLVSBMXZSPNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6672
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.209 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 185.0278 MS$FOCUSED_ION: PRECURSOR_M/Z 185.0278 MS$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: splash10-000i-0900000000-a3cf946a952e1a022d80 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 185.0277 C8H9O3S- 1 185.0278 -0.36 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 185.0277 34967548 999 //