ACCESSION: MSBNK-Keio_Univ-KO003252
RECORD_TITLE: Isoquinoline; 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 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-fe8f7e7494fe51834c73
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  60.200 44554.5 1
  64.000 19802.0 1
  68.800 103960.5 1
  70.000 202970.5 1
  76.000 123762.5 1
  76.400 14851.5 1
  79.700 99010.0 1
  80.900 173267.5 1
  95.100 108911.0 1
  97.300 19802.0 1
  100.200 29703.0 1
  102.600 118812.0 1
  108.600 89109.0 1
  112.100 242574.5 1
  113.300 2797032.5 8
  129.200 173267.5 1
  130.100 365054820.5 999
  146.400 19802.0 1
//