ACCESSION: MSBNK-UFZ-UA004603
RECORD_TITLE: 1-Naphthol; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 46

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: C1=CC=C2C(=C1)C=CC=C2O
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$LINK: KEGG C11714
CH$LINK: PUBCHEM CID:7005
CH$LINK: INCHIKEY KJCVRFUGPWSIIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6739
CH$LINK: COMPTOX DTXSID6021793

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 145.0648
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-014i-0900000000-c536d76de8d3df4d5774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0076 C4H2NO2+ 1 96.008 -3.8
  117.0697 C9H9+ 1 117.0699 -1.17
  127.0541 C10H7+ 1 127.0542 -1.31
  145.0647 C10H9O+ 1 145.0648 -0.49
  155.0604 C10H7N2+ 1 155.0604 0.1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  96.0076 1612.8 2
  117.0697 687585.6 999
  127.0541 10954.7 15
  145.0647 60132 87
  155.0604 232342.9 337
//