ACCESSION: UF020011
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 200
CH$NAME: Phenanthridine
CH$NAME: phenanthridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9N
CH$EXACT_MASS: 179.07350
CH$SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
CH$IUPAC: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
CH$LINK: CAS 260-36-6
CH$LINK: PUBCHEM CID:9189
CH$LINK: INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8834
AC$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 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 180.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 180.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0383 2095.9 1
  127.0538 3770.1 2
  145.0643 12225.7 8
  151.0538 30516.8 21
  152.0615 925294.7 636
  153.0693 375659 258
  155.0598 50801.5 34
  165.0693 1807.1 1
  169.0642 68770 47
  177.0568 2117.5 1
  178.0645 16951.1 11
  179.0598 49409.3 34
  179.0723 18739.9 12
  180.08 1451687 999
