ACCESSION: MSBNK-Keio_Univ-KO003776
RECORD_TITLE: o-Phenanthroline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001i-0900000000-07ee18512e76f5b25dd1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.200 44554.5 1
  45.200 94059.5 1
  77.000 262376.5 3
  77.800 84158.5 1
  91.500 108911.0 1
  95.100 69307.0 1
  101.100 336634.0 4
  103.300 29703.0 1
  114.200 24752.5 1
  117.200 584159.0 6
  119.400 34653.5 1
  124.800 118812.0 1
  126.000 376238.0 4
  127.200 9569316.5 106
  128.200 2232675.5 25
  128.900 267327.0 3
  130.100 108911.0 1
  130.500 14851.5 1
  141.000 420792.5 5
  142.300 178218.0 2
  145.000 816832.5 9
  146.100 99010.0 1
  152.100 1004951.5 11
  153.300 1430694.5 16
  154.200 31198051.0 346
  155.200 1702972.0 19
  166.000 84158.5 1
  170.200 123762.5 1
  177.600 59406.0 1
  179.200 8168325.0 91
  180.200 2004952.5 22
  181.200 89980288.0 999
  182.000 44554.5 1
//