ACCESSION: UF023411
RECORD_TITLE: 4,7-Phenanthroline; APCI-ITFT; MS2; CE: 105; 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 105 (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: 14
PK$PEAK: m/z int. rel.int.
  115.0541 1408.5 29
  128.0493 3100.2 65
  129.0446 1240.6 26
  139.0541 1139.5 24
  141.0571 3277.4 69
  153.0698 1860.7 39
  154.0649 5816.8 123
  155.0602 2531.8 53
  155.0727 1886.7 39
  166.065 4915.7 103
  167.0602 1345.1 28
  167.0727 10375.5 219
  168.068 47230.4 999
  181.0757 46791.8 989
