ACCESSION: UF023412
RECORD_TITLE: 4,7-Phenanthroline; 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 234
CH$NAME: 4,7-Phenanthroline
CH$NAME: 4,7-phenanthroline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8N2
CH$EXACT_MASS: 180.06875
CH$SMILES: C1=CN=C2C=CC3=NC=CC=C3C2=C1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
CH$LINK: CAS 230-07-9
CH$LINK: PUBCHEM CID:67472
CH$LINK: INCHIKEY DATYUTWESAKQQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60796
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 181.07599
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0542 2175.6 38
  117.0572 2292.3 40
  128.0494 3161.8 55
  128.0619 2002.4 35
  129.0445 1407.3 24
  140.0493 2411.1 42
  141.0572 9746.6 171
  154.065 10481.6 184
  155.0602 2269.8 39
  155.0729 1338.9 23
  166.065 6366.4 111
  167.0602 2453.1 43
  167.0728 8088.6 142
  168.068 40200.6 705
  169.0506 2038.8 35
  181.0758 56897.8 999
