MassBank Record: UA004603



 1-Naphthol; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //