ACCESSION: MSBNK-LCSB-LU075555
RECORD_TITLE: 1-naphthalenesulfonate; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 755
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3242
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3238
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1-naphthalenesulfonate
CH$NAME: 1-Naphthalenesulfonic acid
CH$NAME: naphthalene-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₃S
CH$EXACT_MASS: 208.0194
CH$SMILES: OS(=O)(=O)C1=CC=CC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
CH$LINK: CAS 85-47-2
CH$LINK: CHEBI 30895
CH$LINK: KEGG C16201
CH$LINK: PUBCHEM CID:6812
CH$LINK: INCHIKEY PSZYNBSKGUBXEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6553

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.038 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 207.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21192949.38721
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 2.99.2

PK$SPLASH: splash10-004l-9600000000-32abdaa92a4921e46bb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 0.09
  80.9651 HO3S- 1 80.9652 -0.5
  83.0139 C4H3O2- 1 83.0139 0.23
  115.0553 C9H7- 1 115.0553 -0.27
  143.0502 C10H7O- 1 143.0502 -0.25
  207.0121 C10H7O3S- 1 207.0121 -0.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.9574 6132985.5 999
  80.9651 41603.5 6
  83.0139 7163.2 1
  115.0553 106377.8 17
  143.0502 4205260 684
  207.0121 329742.8 53
//