ACCESSION: UF028012
RECORD_TITLE: 1,4-Naphthoquinone; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 280
CH$NAME: 1,4-Naphthoquinone
CH$NAME: 1,4-Naphthalenedione
CH$NAME: 1,4-naphthoquinone
CH$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: CHEBI 27418
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: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 161.05858
MS$FOCUSED_ION: PRECURSOR_M/Z 159.04406
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0385 103256 999
  91.0542 2907.1 28
  95.0491 32569.6 315
  102.0464 3078.8 29
  103.0542 71877.9 695
  105.0334 49451.4 478
  105.0447 52550.9 508
  115.0542 8982.6 86
  131.049 3227.3 31
