ACCESSION: MSBNK-Keio_Univ-KO003774
RECORD_TITLE: o-Phenanthroline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P057

CH$NAME: o-Phenanthroline
CH$NAME: 1,10-Phenanthroline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₈N₂
CH$EXACT_MASS: 180.06875
CH$SMILES: c(c3)cc(c1)c(n3)c(n2)c(ccc2)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 66-71-7
CH$LINK: CHEBI 476
CH$LINK: CHEMPDB PHN
CH$LINK: KEGG C00604
CH$LINK: NIKKAJI J4.844E
CH$LINK: PUBCHEM SID:3879
CH$LINK: INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1025857

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-555e8d3f751a47049c5a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  38.900 54455.5 1
  54.900 19802.0 1
  58.800 24752.5 1
  60.000 24752.5 1
  63.000 272277.5 1
  72.800 29703.0 1
  73.400 19802.0 1
  76.900 242574.5 1
  86.700 19802.0 1
  89.200 148515.0 1
  90.200 113861.5 1
  98.800 49505.0 1
  102.300 207921.0 1
  102.800 39604.0 1
  107.100 74257.5 1
  108.200 84158.5 1
  118.300 54455.5 1
  120.700 19802.0 1
  122.800 59406.0 1
  127.000 39604.0 1
  129.800 14851.5 1
  136.000 108911.0 1
  146.100 24752.5 1
  154.000 371287.5 1
  163.200 24752.5 1
  164.400 173267.5 1
  179.200 212871.5 1
  180.300 158416.0 1
  181.200 284777512.5 999
//