ACCESSION: UF027414
RECORD_TITLE: 7H-Benz[de]anthracen-7-one; APCI-ITFT; MS2; CE: 180; 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 274
CH$NAME: 7H-Benz[de]anthracen-7-one
CH$NAME: 7-benzo[a]phenalenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H10O
CH$EXACT_MASS: 230.0732
CH$SMILES: c1ccc2c(c1)c1cccc3c1c(ccc3)C2=O
CH$IUPAC: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
CH$LINK: CAS 82-05-3
CH$LINK: PUBCHEM CID:6697
CH$LINK: INCHIKEY HUKPVYBUJRAUAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6442
AC$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 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 231.07872
MS$FOCUSED_ION: PRECURSOR_M/Z 231.08044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77.0386 4959.2 2
  115.0543 8599.5 4
  126.0465 42837 20
  127.0543 6612.9 3
  128.0621 25461.5 12
  139.0544 13728.6 6
  150.0465 186012.6 88
  151.0543 147575.4 70
  152.0621 416243.9 198
  155.0605 16545.9 7
  163.0543 86008.4 41
  165.0701 3141.8 1
  169.0649 96289.1 46
  174.0466 103693.9 49
  175.0544 121593.5 58
  176.0622 355795.4 170
  177.07 14624.1 6
  179.0605 99524.6 47
  187.0544 19463.8 9
  193.065 40472.8 19
  195.0806 3087.6 1
  199.0545 83710.5 40
  200.0621 2090162.1 999
  201.0658 23936.9 11
  201.0699 463282 221
  202.0777 384189.5 183
  203.0603 49653.4 23
  204.057 2645.8 1
  205.0648 109183.7 52
  217.0649 22447 10
  219.0805 116021.5 55
  229.0762 33687.8 16
  233.0598 2208.9 1
