MassBank Record: LU113605

Home Search Record Index Data Privacy Imprint

1-Naphthol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU113605
RECORD_TITLE: 1-Naphthol; LC-ESI-QFT; MS2; CE: 75; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9506
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9505

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 10091260
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$SPLASH: splash10-0uxr-1900000000-13fabb02660829f6af72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.42
  63.023 C5H3+ 1 63.0229 1.11
  65.0385 C5H5+ 1 65.0386 -0.54
  76.0307 C6H4+ 1 76.0308 -1.17
  89.0386 C7H5+ 1 89.0386 0.04
  91.0542 C7H7+ 1 91.0542 0.25
  101.0384 C8H5+ 1 101.0386 -1.63
  102.0464 C8H6+ 1 102.0464 0.14
  114.0465 C9H6+ 1 114.0464 0.87
  115.0542 C9H7+ 1 115.0542 0.17
  116.062 C9H8+ 1 116.0621 -0.19
  117.0699 C9H9+ 1 117.0699 -0.15
  130.0414 C9H6O+ 1 130.0413 0.4
  145.0648 C10H9O+ 1 145.0648 0.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0152 6460 1
  63.023 9564.5 2
  65.0385 56494.6 14
  76.0307 16891.8 4
  89.0386 107782.2 27
  91.0542 953639.2 243
  101.0384 4066.3 1
  102.0464 3910980.2 999
  114.0465 4615.9 1
  115.0542 2178551.5 556
  116.062 83604.2 21
  117.0699 130701.5 33
  130.0414 329170 84
  145.0648 28143.8 7
//