ACCESSION: UF027613
RECORD_TITLE: Cyclopenta(def)phenanthrenone; APCI-ITFT; MS2; CE: 150; 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 276
CH$NAME: Cyclopenta(def)phenanthrenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H8O
CH$EXACT_MASS: 204.0575
CH$SMILES: O=C4c2cccc1ccc3c(c12)c4ccc3
CH$IUPAC: InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
CH$LINK: CAS 5737-13-3
CH$LINK: PUBCHEM CID:21963
CH$LINK: INCHIKEY IFCBMPOMNSORDG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20640
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 205.06322
MS$FOCUSED_ION: PRECURSOR_M/Z 205.06479
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  75.023 32074 6
  77.0386 200974.3 38
  95.0493 48850.6 9
  98.0153 12869.8 2
  99.0231 41751.3 8
  101.0387 14427.4 2
  102.0466 69123.5 13
  103.0544 5319.2 1
  105.0449 67194.3 12
  115.0544 24013.7 4
  123.0231 5450.5 1
  125.0388 279677.9 53
  126.0466 124375.4 23
  127.0544 114209.9 22
  129.0449 79591.4 15
  143.0494 26051.3 5
  145.0651 19875.3 3
  150.0466 2930779.8 565
  151.0543 2124926.5 409
  152.0577 62813.6 12
  153.0448 29713.2 5
  155.0493 10453.9 2
  155.0605 177376.1 34
  167.0495 25401.7 4
  168.0574 8175.5 1
  169.0651 1372996.2 264
  174.0467 160188.7 30
  175.0545 371109.1 71
  176.0622 5180816.5 999
  177.0655 175591.4 33
  177.0699 28123.5 5
  179.0605 1081474.9 208
  185.06 11238.2 2
  189.0702 5753.5 1
  193.065 132234.3 25
  195.0554 6151.7 1
  203.0606 114390.9 22
