ACCESSION: MSBNK-LCSB-LU087704
RECORD_TITLE: 2-Naphthalenol; LC-ESI-QFT; MS2; CE: 60; 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 877
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8251
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Naphthalenol
CH$NAME: 2-Naphthol
CH$NAME: naphthalen-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O
CH$EXACT_MASS: 144.0575
CH$SMILES: OC1=CC2=C(C=CC=C2)C=C1
CH$IUPAC: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
CH$LINK: CAS 135-19-3
CH$LINK: CHEBI 10432
CH$LINK: KEGG C11713
CH$LINK: PUBCHEM CID:8663
CH$LINK: INCHIKEY JWAZRIHNYRIHIV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8341

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.689 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17905147.625
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$SPLASH: splash10-014j-0900000000-747328d3415349eeee54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.95
  77.0386 C6H5+ 1 77.0386 0.38
  91.0542 C7H7+ 1 91.0542 0.14
  95.0491 C6H7O+ 1 95.0491 -0.1
  102.0464 C8H6+ 1 102.0464 0.47
  103.0542 C8H7+ 1 103.0542 0.05
  115.0543 C9H7+ 1 115.0542 0.33
  116.0621 C9H8+ 1 116.0621 0.17
  117.0699 C9H9+ 1 117.0699 -0.12
  126.0464 C10H6+ 1 126.0464 0.24
  127.0542 C10H7+ 1 127.0542 -0.22
  128.062 C10H8+ 1 128.0621 -0.49
  130.0411 C9H6O+ 1 130.0413 -1.67
  131.0493 C9H7O+ 1 131.0491 1.16
  144.057 C10H8O+ 1 144.057 0.53
  145.0648 C10H9O+ 1 145.0648 -0.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.023 5696.3 1
  77.0386 7733.2 1
  91.0542 421582.2 100
  95.0491 20482.6 4
  102.0464 8900.3 2
  103.0542 521068.5 123
  115.0543 1145834.4 272
  116.0621 55280.1 13
  117.0699 3549871.2 843
  126.0464 16603.9 3
  127.0542 529614 125
  128.062 9490.7 2
  130.0411 5229.6 1
  131.0493 31101.5 7
  144.057 74754.5 17
  145.0648 4205723 999
//