ACCESSION: MSBNK-UFZ-UA001303
RECORD_TITLE: 1-naphthalenecarboxaldehyde, 2-hydroxy; 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 13

CH$NAME: 1-naphthalenecarboxaldehyde, 2-hydroxy
CH$NAME: 2-hydroxynaphthalene-1-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈O₂
CH$EXACT_MASS: 172.0524
CH$SMILES: c1ccc2c(c1)ccc(c2C=O)O
CH$IUPAC: InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
CH$LINK: CAS 708-06-5
CH$LINK: PUBCHEM CID:12819
CH$LINK: INCHIKEY NTCCNERMXRIPTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12291
CH$LINK: COMPTOX DTXSID9061041

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$FOCUSED_ION: BASE_PEAK 173.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0597
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$SPLASH: splash10-0002-0900000000-2ea2cc7b954b5cee1856
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0102 C6H2O+ 1 90.01 2.6
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  90.0102 1295.7 1
  117.0705 66814.21988 52
  145.0657 1262608.714 999
  155.0614 92453.4935 73
//