ACCESSION: UF026613
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 150; 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 266
CH$NAME: Phenanthridine
CH$NAME: phenanthridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9N
CH$EXACT_MASS: 179.0735
CH$SMILES: c1ccc2c(c1)cnc1ccccc21
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 229-87-8
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$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 355.06952
MS$FOCUSED_ION: PRECURSOR_M/Z 180.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  75.0232 3559.7 2
  77.0388 31474.7 22
  95.0495 8519.8 6
  101.0389 1561.5 1
  102.0468 3097.2 2
  103.0546 6641.6 4
  105.0451 14090.9 10
  115.0546 4515.9 3
  119.0494 2054.1 1
  125.039 5538.1 4
  126.0468 39663.7 28
  127.0546 109533.7 79
  128.0498 3118.1 2
  128.0625 8539.4 6
  129.0451 13539.9 9
  139.0547 5205.8 3
  140.0499 2957 2
  145.0653 32916.2 23
  150.047 52386.9 38
  151.0548 127418.5 92
  152.0625 1376592 999
  153.0577 13198.6 9
  153.0703 37888.4 27
  154.0655 8225.7 5
  155.0608 243399.2 176
  169.0653 116173.2 84
  170.0607 2661.8 1
  177.0579 35855.1 26
  178.0657 115459.9 83
  179.0609 102627.9 74
  179.0735 66129.8 47
  180.0813 89931.3 65
