MassBank Record: KO003956

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Quinoline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003956
RECORD_TITLE: Quinoline; 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 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$LINK: COMPTOX DTXSID1021798
CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N
CH$LINK: KEGG C06413
CH$LINK: NIKKAJI J3.922E
CH$LINK: PUBCHEM SID:8648

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

PK$SPLASH: splash10-004i-9100000000-25969cc68eb743f7f3df
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0 1009900.0 52.0
  52.3 14851.5 1.0
  63.3 103960.0 5.0
  70.1 59406.0 3.0
  74.7 69307.0 4.0
  75.2 198020.0 10.0
  76.6 876238.0 45.0
  77.0 1.95594E7 999.0
  77.8 108911.0 6.0
  78.4 19802.0 1.0
  91.1 29703.0 2.0
  91.5 9901.0 1.0
  95.2 767328.0 39.0
  101.1 272278.0 14.0
  102.1 995050.0 51.0
  103.2 1777230.0 91.0
  127.9 252476.0 13.0
  129.2 74257.5 4.0
  130.2 891090.0 46.0
//