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MassBank Record: KO003952

Quinoline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003952
RECORD_TITLE: Quinoline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-f80d7ca98d120817a55c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.100 628713.5 3
  69.800 737624.5 3
  76.300 465347.0 2
  79.800 79208.0 1
  81.100 64356.5 1
  83.300 14851.5 1
  94.000 34653.5 1
  95.300 59406.0 1
  95.900 306931.0 1
  97.000 118812.0 1
  98.000 811882.0 3
  102.700 29703.0 1
  112.000 24752.5 1
  113.100 2445547.0 10
  128.300 29703.0 1
  129.100 79208.0 1
  130.100 249381437.5 999
//

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