ACCESSION: UF027614
RECORD_TITLE: Cyclopenta(def)phenanthrenone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  75.0229 208260.2 47
  77.0386 441899.1 101
  78.0464 20302.8 4
  95.0492 100974.9 23
  98.0152 145950.4 33
  99.023 259779.5 59
  101.0387 37696.6 8
  102.0465 259732.8 59
  105.0448 153553.8 35
  115.0543 38841.2 8
  119.0492 8706.6 1
  123.023 47247.7 10
  124.0309 47439.3 10
  125.0387 424592.6 97
  126.0465 410299.8 94
  127.0543 57320.6 13
  129.0448 153935.2 35
  139.0543 12133.7 2
  143.0493 39870.8 9
  145.065 5152.7 1
  150.0464 4354417.5 999
  151.0542 586110.9 134
  152.0575 5949.2 1
  153.0447 61415 14
  155.0604 77673.5 17
  167.0493 67140.9 15
  168.0571 10552.3 2
  169.0649 354361.1 81
  174.0466 603659.8 138
  175.0543 512287.9 117
  176.0621 1836687.4 421
  177.0654 31436.3 7
  179.0604 334950.3 76
  185.0598 47764.9 10
  189.0701 6004.8 1
  193.0649 164504.5 37
  195.0555 15195.5 3
  203.0605 186839.9 42
