ACCESSION: UF013112
RECORD_TITLE: 1,10-Phenanthroline; APCI-ITFT; MS2; CE: 120; 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 131
CH$NAME: 1,10-Phenanthroline
CH$NAME: 1,10-Phenanthroline monohydrate
CH$NAME: 1,10-phenanthroline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8N2
CH$EXACT_MASS: 180.0687
CH$SMILES: c1cc2ccc3cccnc3c2nc1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
CH$LINK: CAS 66-71-7
CH$LINK: CHEBI 44975
CH$LINK: KEGG C00604
CH$LINK: PUBCHEM CID:1318
CH$LINK: INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1278
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 0.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 181.07452
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77.0386 1521602.5 19
  95.0493 269525.2 3
  101.0388 160747.5 2
  103.0544 562017.4 7
  105.0449 398222.7 5
  117.0575 307721.3 4
  117.07 91768.8 1
  119.0492 84725.2 1
  125.0388 243932.8 3
  126.0466 1527383.8 19
  127.0544 11453544 149
  128.0496 6438046.5 83
  129.0448 1645758 21
  129.0574 557698.2 7
  130.0652 108551 1
  140.0497 105933 1
  141.0575 902718.9 11
  142.0528 560916.7 7
  145.065 3197244.8 41
  146.0602 980933.8 12
  152.0498 1090255.9 14
  153.0451 291468.2 3
  153.0576 3928442.8 51
  154.0653 53932520 702
  155.0605 16854712 219
  166.0529 181770.1 2
  170.0603 1543377.1 20
  179.0607 11559212 150
  180.0559 374498.3 4
  180.0685 2507085.2 32
  181.0761 76725904 999
