MassBank Record: SM867751



 2,7-Naphthalenedisulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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 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 //