ACCESSION: UF023514
RECORD_TITLE: 1,10-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 235
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: 180.06875
CH$SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
CH$LINK: CAS 3829-86-5
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 181.07607
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  75.0229 66901.2 578
  77.0386 78897.1 682
  91.0543 4076.9 35
  95.0491 58442.4 505
  96.0444 5329.4 46
  99.0229 8658.8 74
  101.0386 13800.7 119
  102.0337 7735.7 66
  102.0464 6056.3 52
  103.0542 1917.3 16
  105.0447 45683.6 395
  115.0416 2458.7 21
  115.0542 3001.5 25
  119.0491 14160.8 122
  125.0385 15580.5 134
  126.0463 115439.5 999
  127.0542 48447.3 419
  128.0494 46893.5 405
  129.0446 100220.8 867
  130.0399 12951.7 112
  140.0494 2852.8 24
  141.0571 1648.2 14
  142.0523 1223.8 10
  143.0491 1505.1 13
  145.0647 11497.2 99
  146.06 4722.9 40
  151.0416 4650.9 40
  152.0494 20338.1 176
  153.0447 8311.3 71
  153.0572 43215.1 373
  154.065 53583 463
  155.0603 54494.2 471
  170.0599 12320.9 106
  178.0524 1085 9
  179.0602 36038.2 311
  180.0555 3162.1 27
  181.0758 6777.5 58
