ACCESSION: MSBNK-Keio_Univ-KO003953
RECORD_TITLE: Quinoline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0900000000-027cf5e71116c5fcb4b6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.900 44554.5 1
  67.100 54455.5 1
  69.200 490099.5 4
  70.100 594060.0 4
  71.000 44554.5 1
  80.800 39604.0 1
  84.500 54455.5 1
  85.400 24752.5 1
  88.100 39604.0 1
  95.000 232673.5 2
  96.100 163366.5 1
  97.800 257426.0 2
  102.000 24752.5 1
  103.100 460396.5 3
  113.300 470297.5 3
  127.900 297030.0 2
  129.300 168317.0 1
  130.100 134663501.0 999
//