MassBank Record: SM833051



 1-Naphthol-5-sulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM833051
RECORD_TITLE: 1-Naphthol-5-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 8330

CH$NAME: 1-Naphthol-5-sulfonic acid CH$NAME: 5-hydroxynaphthalene-1-sulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8O4S CH$EXACT_MASS: 224.01433 CH$SMILES: OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O CH$IUPAC: InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14) CH$LINK: CAS 117-59-9 CH$LINK: PUBCHEM CID:67025 CH$LINK: INCHIKEY YLKCHWCYYNKADS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60378
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.371 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0071 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0071 MS$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: splash10-00di-0190000000-3aa4141b3b1cf11904b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0502 C10H7O- 1 143.0502 -0.16 158.0374 C10H6O2- 1 158.0373 0.44 159.0451 C10H7O2- 1 159.0452 -0.07 221.9993 C10H6O4S- 1 221.9992 0.2 223.007 C10H7O4S- 1 223.0071 -0.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 143.0502 255766.4 33 158.0374 55048.3 7 159.0451 832484.6 109 221.9993 13045.9 1 223.007 7569678.5 999 //