ACCESSION: MSBNK-LCSB-LU133151
RECORD_TITLE: 6-hydroxynaphthalene-2-sulfonate; LC-ESI-QFT; MS2; CE: 15; 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 1331
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1952
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1951
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-hydroxynaphthalene-2-sulfonate
CH$NAME: 2-Naphthol-6-sulfonic acid
CH$NAME: 6-hydroxynaphthalene-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₄S
CH$EXACT_MASS: 224.0143
CH$SMILES: OC1=CC2=C(C=C1)C=C(C=C2)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)
CH$LINK: CAS 93-01-6
CH$LINK: PUBCHEM CID:7117
CH$LINK: INCHIKEY VVPHSMHEYVOVLH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6850

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7.768 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 75.0088
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2096903.365723
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$SPLASH: splash10-00di-0090000000-28f2abebde8fab4b617b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9575 O3S- 1 79.9574 1.53
  159.0456 C10H7O2- 1 159.0452 3.03
  223.007 C10H7O4S- 1 223.0071 -0.03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.9575 9075.2 5
  159.0456 9112.9 5
  223.007 1557522.2 999
//