ACCESSION: MSBNK-Keio_Univ-KO003254
RECORD_TITLE: Isoquinoline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0900000000-3bd6daf754e7fa1a6223
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.200 29703.0 1
  60.100 64356.5 1
  67.000 128713.0 1
  68.200 39604.0 1
  69.200 44554.5 1
  71.200 430693.5 4
  77.000 6970304.0 71
  85.000 113861.5 1
  89.200 14851.5 1
  95.200 836634.5 8
  101.200 118812.0 1
  102.000 1128714.0 11
  103.200 39168356.0 397
  105.200 49505.0 1
  112.000 24752.5 1
  113.500 59406.0 1
  128.300 2004952.5 20
  129.200 282178.5 3
  130.100 98509999.5 999
  146.400 282178.5 3
//