ACCESSION: MSBNK-UFZ-UA001803
RECORD_TITLE: 1,4-naphthalene-dione; 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 18

CH$NAME: 1,4-naphthalene-dione
CH$NAME: naphthalene-1,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆O₂
CH$EXACT_MASS: 158.0368
CH$SMILES: O=C\2c1c(cccc1)C(=O)/C=C/2
CH$IUPAC: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
CH$LINK: CAS 130-15-4
CH$LINK: KEGG C02617
CH$LINK: PUBCHEM CID:8530
CH$LINK: INCHIKEY FRASJONUBLZVQX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8215
CH$LINK: COMPTOX DTXSID5040704

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$FOCUSED_ION: BASE_PEAK 159.0441
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0441
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$SPLASH: splash10-0a4i-0900000000-3af27cbf41f4b8295dea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0443 C10H7O2+ 1 159.0441 1.47
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
159.0443 7960859.5 999
//