ACCESSION: UF026614
RECORD_TITLE: Phenanthridine; APCI-ITFT; MS2; CE: 180; 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 180 (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: 34
PK$PEAK: m/z int. rel.int.
  75.0232 22580.9 26
  77.0388 99450.5 115
  95.0495 30690.3 35
  101.0389 4315.5 5
  102.0468 47688.5 55
  103.0546 3156 3
  105.0451 43651.7 50
  115.0546 7423.5 8
  119.0495 2786.4 3
  125.039 23586.7 27
  126.0468 177209.7 205
  127.0546 92593.5 107
  128.0499 1840.3 2
  128.0625 10820.5 12
  129.0452 48573.2 56
  139.0547 12855.2 14
  140.05 1922.8 2
  145.0653 16615.1 19
  146.0602 1052.6 1
  149.0391 2809.9 3
  150.047 158255.1 183
  151.0548 181253.8 210
  152.0625 861365.7 999
  153.0578 12102.5 14
  153.0704 2679.8 3
  154.0656 2019.7 2
  155.0608 139739.3 162
  169.0653 150696.6 174
  170.0606 3063.9 3
  177.0579 35780.1 41
  178.0657 71326.6 82
  179.061 125311.8 145
  179.0736 9016.4 10
  180.0813 3899.4 4
