ACCESSION: MSBNK-Keio_Univ-KO003256
RECORD_TITLE: Isoquinoline; 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 I067

CH$NAME: Isoquinoline
CH$NAME: Benzo[c]pyridine
CH$NAME: 2-Benzazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₇N
CH$EXACT_MASS: 129.05785
CH$SMILES: c(c2)cc(c1)c(c2)cnc1
CH$IUPAC: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
CH$LINK: CAS 119-65-3
CH$LINK: CHEBI 16092
CH$LINK: CHEMPDB ISQ
CH$LINK: KEGG C06323
CH$LINK: NIKKAJI J43.394B
CH$LINK: PUBCHEM SID:8559
CH$LINK: INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047644

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$SPLASH: splash10-004i-9100000000-a4927588bd0391d5e768
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.000 1584160.0 47
  62.900 64356.5 2
  67.100 39604.0 1
  75.200 415842.0 12
  76.600 1475249.0 44
  77.200 33401023.5 999
  84.900 9901.0 1
  89.100 54455.5 2
  91.200 79208.0 2
  95.200 1564358.0 47
  101.100 386139.0 12
  102.200 1841586.0 55
  102.900 4282182.5 128
  105.000 44554.5 1
  119.000 44554.5 1
  128.300 292079.5 9
  128.700 74257.5 2
  130.100 1064357.5 32
//