ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 60378
CH$LINK: COMPTOX DTXSID0059459

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 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
//