MassBank Record: UA001805



 1,4-naphthalene-dione; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA001805
RECORD_TITLE: 1,4-naphthalene-dione; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
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
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$FOCUSED_ION: BASE_PEAK 158.0373 MS$FOCUSED_ION: PRECURSOR_M/Z 158.0373 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- MS$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$SPLASH: splash10-0a4i-0900000000-8f2af117d0251cab9e8c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0192 C8H3O- 1 115.0189 2.62 158.0372 C10H6O2- 1 158.0373 -1.06 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 115.0192 2136.5 28 158.0372 73607.7 999 //