ACCESSION: MSBNK-Keio_Univ-KO003773
RECORD_TITLE: o-Phenanthroline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-7bdef677e6a80f05aa75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.300 227723.0 1
  73.000 143564.5 1
  76.800 118812.0 1
  81.000 44554.5 1
  88.100 24752.5 1
  91.100 69307.0 1
  98.700 24752.5 1
  102.000 34653.5 1
  105.700 34653.5 1
  106.800 79208.0 1
  107.900 84158.5 1
  117.800 29703.0 1
  120.000 49505.0 1
  121.000 1054456.5 2
  123.300 143564.5 1
  131.000 89109.0 1
  136.100 49505.0 1
  149.400 232673.5 1
  154.000 34653.5 1
  154.200 44554.5 1
  163.300 188119.0 1
  164.100 2514854.0 6
  167.200 24752.5 1
  179.300 44554.5 1
  181.200 446025198.5 999
  182.000 39604.0 1
//