ACCESSION: MSBNK-CASMI_2016-SM867751
RECORD_TITLE: 2,7-Naphthalenedisulfonic 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 standard compound
COMMENT: INTERNAL_ID 8677

CH$NAME: 2,7-Naphthalenedisulfonic acid
CH$NAME: Naphthalene-2,7-disulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₆S₂
CH$EXACT_MASS: 287.9762
CH$SMILES: OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)
CH$LINK: CAS 97-36-9
CH$LINK: CHEBI 30898
CH$LINK: PUBCHEM CID:66707
CH$LINK: INCHIKEY VILFVXYKHXVYAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60073
CH$LINK: COMPTOX DTXSID3059054

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 1.964 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 142.9808
MS$FOCUSED_ION: PRECURSOR_M/Z 286.969
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$SPLASH: splash10-052r-0190000000-26a11fc034153d4a7054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0503 C10H7O- 1 143.0502 0.16
  159.0455 C10H7O2- 1 159.0452 2.04
  206.0044 C10H6O3S- 1 206.0043 0.29
  207.0122 C10H7O3S- 1 207.0121 0.26
  223.0072 C10H7O4S- 1 223.0071 0.72
  286.969 C10H7O6S2- 1 286.969 0.3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  143.0503 730689.2 223
  159.0455 4983.9 1
  206.0044 6564.5 2
  207.0122 2890253.8 883
  223.0072 15932.3 4
  286.969 3266782.5 999
//