MassBank Record: LU113602

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1-Naphthol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU113602
RECORD_TITLE: 1-Naphthol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1136
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 8287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8285

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14193445.34375
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$SPLASH: splash10-0002-0900000000-a35daeeabd0ccf72bf8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.46
  103.0542 C8H7+ 1 103.0542 -0.09
  115.0541 C9H7+ 1 115.0542 -1.06
  117.0698 C9H9+ 1 117.0699 -0.38
  127.0541 C10H7+ 1 127.0542 -1.06
  144.0571 C10H8O+ 1 144.057 1.27
  145.0646 C10H9O+ 1 145.0648 -1.25
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0541 22376 2
  103.0542 197964.1 18
  115.0541 89248.2 8
  117.0698 2143885.5 205
  127.0541 109886.9 10
  144.0571 20824.5 1
  145.0646 10416867 999
//