ACCESSION: UF023413
RECORD_TITLE: 4,7-Phenanthroline; APCI-ITFT; MS2; CE: 150; 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 150 (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: 20
PK$PEAK: m/z int. rel.int.
  77.0385 1894.4 42
  114.0463 2430.9 54
  115.0542 3677.6 82
  117.0572 2041 45
  127.0541 5201.2 116
  128.0494 3784.3 84
  128.0619 3649.4 81
  129.0446 2175.4 48
  132.0568 2669.2 59
  139.0541 4275.4 95
  140.0493 9137.4 204
  141.0571 9738.5 218
  154.065 20004.6 448
  155.0603 7823.2 175
  166.065 5474.9 122
  167.0602 6374.3 142
  167.0729 2120 47
  168.068 10655.8 238
  169.0507 1774.2 39
  181.0758 44574.7 999
