ACCESSION: UF020014
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 180; 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 180 (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 16030.4 20
  77.0383 71963.3 90
  95.0488 45447.3 56
  99.0225 2265.2 2
  102.046 35919.7 44
  103.0538 5684.8 7
  105.0443 34425.6 43
  115.0537 5253.6 6
  119.0487 4855.1 6
  125.0381 13273.1 16
  126.0459 150001.1 187
  127.0537 84369.5 105
  128.0491 1719.7 2
  129.0442 35410.7 44
  140.049 2383 2
  145.0643 26602.8 33
  150.0459 107160.4 134
  151.0537 95915.1 120
  152.0615 797520.1 999
  153.0567 2447.9 3
  153.0692 3527.5 4
  155.0597 116935.1 146
  169.0641 168196.7 210
  170.0593 1947.9 2
  177.0566 11892.1 14
  178.0644 7801.3 9
  179.0596 88879.7 111
  180.0801 2851.6 3
