ACCESSION: UF020012
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 120; 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 120 (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: 18
PK$PEAK: m/z int. rel.int.
  95.0488 1927.7 1
  103.0539 4568.5 3
  105.0444 1619 1
  127.0538 28147.2 21
  145.0643 30965.5 23
  150.046 1550.5 1
  151.0538 54657.2 40
  152.0615 1338666.6 999
  153.0692 257371.3 192
  155.0597 141263.2 105
  165.0692 2404.8 1
  169.0641 106141.6 79
  170.0594 1384.4 1
  177.0566 6869.9 5
  178.0644 21231.8 15
  179.0597 72285.1 53
  179.0722 23623.6 17
  180.08 612937.4 457
