ACCESSION: MSBNK-Keio_Univ-KO003955
RECORD_TITLE: Quinoline; 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 Q008

CH$NAME: Quinoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₇N
CH$EXACT_MASS: 129.05785
CH$SMILES: c(c2)cc(c1)c(c2)ncc1
CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
CH$LINK: CAS 91-22-5
CH$LINK: CHEBI 17362
CH$LINK: KEGG C06413
CH$LINK: NIKKAJI J3.922E
CH$LINK: PUBCHEM SID:8648
CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021798

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$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-8900000000-49aa8f9641f21e97fc43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.300 113861.5 4
  55.400 14851.5 1
  66.800 44554.5 2
  68.900 133663.5 5
  70.000 148515.0 6
  77.000 26004976.5 999
  77.900 173267.5 7
  90.800 69307.0 3
  95.100 1569308.5 60
  96.200 44554.5 2
  101.200 460396.5 18
  102.100 1514853.0 58
  102.900 12183180.5 468
  105.000 34653.5 1
  119.400 39604.0 2
  126.600 14851.5 1
  128.000 2069309.0 79
  130.200 12569319.5 483
  146.100 84158.5 3
//