ACCESSION: MSBNK-LCSB-LU037055
RECORD_TITLE: 6-Hydroxy-2-naphthyl disulfide; 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 370
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 5491
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5489
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Hydroxy-2-naphthyl disulfide
CH$NAME: 6-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₄O₂S₂
CH$EXACT_MASS: 350.0435
CH$SMILES: OC1=CC2=CC=C(SSC3=CC4=CC=C(O)C=C4C=C3)C=C2C=C1
CH$IUPAC: InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H
CH$LINK: CAS 6088-51-3
CH$LINK: PUBCHEM CID:22463
CH$LINK: INCHIKEY AHXGXXJEEHFHDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21068

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 19.431 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 240.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 349.0362
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17861041.26172
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$SPLASH: splash10-00di-0900000000-e32bad5acd2c28522c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0552 C9H7- 1 115.0553 -0.67
  130.0424 C9H6O- 1 130.0424 -0.11
  141.0346 C10H5O- 1 141.0346 -0.19
  143.0502 C10H7O- 1 143.0502 -0.04
  146.0196 C9H6S- 1 146.0196 0.06
  147.0276 C9H7S- 1 147.0274 1.22
  174.0144 C10H6OS- 1 174.0145 -0.27
  175.0223 C10H7OS- 1 175.0223 -0.25
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0552 8498.6 4
  130.0424 5386.8 2
  141.0346 6131.4 3
  143.0502 56863.9 28
  146.0196 494320 250
  147.0276 10652.8 5
  174.0144 1971463.6 999
  175.0223 195402.9 99
//