ACCESSION: MSBNK-Keio_Univ-KO003775
RECORD_TITLE: o-Phenanthroline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0900000000-c48df88a05c1dbab0adc
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.800 9901.0 1
  44.900 113861.5 1
  46.100 34653.5 1
  56.900 39604.0 1
  59.800 39604.0 1
  62.800 74257.5 1
  77.200 54455.5 1
  90.200 24752.5 1
  99.000 39604.0 1
  107.100 24752.5 1
  116.700 39604.0 1
  118.200 59406.0 1
  122.800 64356.5 1
  127.200 396040.0 2
  128.000 118812.0 1
  130.100 29703.0 1
  140.800 44554.5 1
  145.300 19802.0 1
  152.000 84158.5 1
  153.200 103960.5 1
  154.200 3480201.5 18
  179.200 1287130.0 7
  180.200 331683.5 2
  181.200 197752673.0 999
//