ACCESSION: MSBNK-Keio_Univ-KO003777
RECORD_TITLE: o-Phenanthroline; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0fb9-0900000000-7a08b5b37861250df6bd
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.000 9901.0 1
  65.300 9901.0 1
  75.100 178218.0 10
  77.100 5292084.5 310
  78.000 311881.5 18
  89.000 24752.5 1
  91.100 435644.0 26
  91.900 54455.5 3
  95.000 400990.5 24
  99.800 34653.5 2
  101.100 3480201.5 204
  102.200 301980.5 18
  102.900 138614.0 8
  104.400 34653.5 2
  114.200 217822.0 13
  115.000 99010.0 6
  116.300 44554.5 3
  117.200 678218.5 40
  119.200 396040.0 23
  125.200 787129.5 46
  126.200 2712874.0 159
  127.200 15752491.0 924
  128.100 5272282.5 309
  129.100 475248.0 28
  130.200 123762.5 7
  139.200 34653.5 2
  139.400 14851.5 1
  141.100 509901.5 30
  142.100 301980.5 18
  145.300 1188120.0 70
  146.300 173267.5 10
  149.700 34653.5 2
  151.100 84158.5 5
  152.300 2237626.0 131
  153.300 3990103.0 234
  154.200 17039621.0 999
  155.200 1207922.0 71
  166.400 94059.5 6
  170.200 138614.0 8
  177.000 49505.0 3
  179.100 5772283.0 338
  180.300 995050.5 58
  181.200 10673278.0 626
//