ACCESSION: MSBNK-LCSB-LU113604
RECORD_TITLE: 1-Naphthol; 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 1136
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 9533
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9531
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1-Naphthol
CH$NAME: naphthalen-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O
CH$EXACT_MASS: 144.0575
CH$SMILES: OC1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
CH$LINK: CAS 90-15-3
CH$LINK: CHEBI 10319
CH$LINK: KEGG C11714
CH$LINK: PUBCHEM CID:7005
CH$LINK: INCHIKEY KJCVRFUGPWSIIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6739

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 18.171 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 10269429.6875
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$SPLASH: splash10-0gb9-1900000000-9b3822b146e1ad50aa41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.66
  53.0022 C3HO+ 1 53.0022 0.91
  63.0229 C5H3+ 1 63.0229 -0.59
  65.0385 C5H5+ 1 65.0386 -1.36
  74.015 C6H2+ 1 74.0151 -1.9
  76.0307 C6H4+ 1 76.0308 -0.66
  89.0385 C7H5+ 1 89.0386 -1.25
  91.0542 C7H7+ 1 91.0542 -0.17
  102.0464 C8H6+ 1 102.0464 -0.23
  105.0333 C7H5O+ 1 105.0335 -1.77
  114.0459 C9H6+ 1 114.0464 -4.54
  115.0542 C9H7+ 1 115.0542 -0.23
  116.062 C9H8+ 1 116.0621 -0.58
  117.0698 C9H9+ 1 117.0699 -0.61
  127.0543 C10H7+ 1 127.0542 0.21
  130.0413 C9H6O+ 1 130.0413 0.05
  133.0646 C9H9O+ 1 133.0648 -1.72
  145.0647 C10H9O+ 1 145.0648 -0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0151 4925.4 1
  53.0022 3510.3 1
  63.0229 6497.2 2
  65.0385 18855.4 6
  74.015 4115.5 1
  76.0307 3959.6 1
  89.0385 25344.2 8
  91.0542 986343.6 332
  102.0464 2680067 903
  105.0333 3395.1 1
  114.0459 3481.7 1
  115.0542 2962808.2 999
  116.062 98154 33
  117.0698 503087.6 169
  127.0543 3350.5 1
  130.0413 727207.9 245
  133.0646 6937.8 2
  145.0647 141737 47
//