ACCESSION: MSBNK-UFZ-UA004604
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 143.0502
MS$FOCUSED_ION: PRECURSOR_M/Z 143.0502
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$SPLASH: splash10-0006-0900000000-4e151ced4980c51dbed0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0502 C10H7O- 1 143.0502 0.02
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
143.0502 2097922.8 999
//