ACCESSION: UF023414
RECORD_TITLE: 4,7-Phenanthroline; 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 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 180 (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: 17
PK$PEAK: m/z int. rel.int.
  77.0385 3039.2 227
  114.0462 1872.8 140
  115.0542 2583.5 193
  127.0541 6293 471
  128.0494 4788.5 359
  128.0619 1993.8 149
  129.0446 4915.3 368
  132.0569 2088.1 156
  139.0541 3091.4 231
  140.0493 8887.7 666
  141.0571 3756.7 281
  154.065 13322.5 999
  155.0602 9255.3 694
  166.0649 2048 153
  167.0602 2353.8 176
  168.0678 1822.1 136
  181.0758 12056.7 904
