ACCESSION: UF020013
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 150; 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 150 (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: 28
PK$PEAK: m/z int. rel.int.
  75.0227 3040.3 2
  77.0384 22029.1 15
  95.0488 13105 9
  102.0461 3889 2
  103.0539 10261.2 7
  105.0444 12212.8 8
  115.054 1775.4 1
  119.0488 1814 1
  125.0382 4872.7 3
  126.046 39141.9 27
  127.0538 112112.4 79
  128.0491 1893.1 1
  129.0443 13946 9
  140.0492 1615.3 1
  145.0643 48461.2 34
  150.046 37449.6 26
  151.0538 71529.7 50
  152.0615 1405696.2 999
  153.0567 3295.1 2
  153.0693 46021.3 32
  155.0598 218494 155
  169.0642 135146.9 96
  170.0594 2002.4 1
  177.0567 14553.8 10
  178.0645 15447.4 10
  179.0597 74323 52
  179.0723 10217.7 7
  180.0801 54770.2 38
