MassBank Record: KO003254

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Isoquinoline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: 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: COMPTOX DTXSID2047644
CH$LINK: INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N
CH$LINK: KEGG C06323
CH$LINK: NIKKAJI J43.394B
CH$LINK: PUBCHEM SID:8559

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.
  43.2 29703.0 1.0
  60.1 64356.5 1.0
  67.0 128713.0 1.0
  68.2 39604.0 1.0
  69.2 44554.5 1.0
  71.2 430694.0 4.0
  77.0 6970300.0 71.0
  85.0 113862.0 1.0
  89.2 14851.5 1.0
  95.2 836634.0 8.0
  101.2 118812.0 1.0
  102.0 1128710.0 11.0
  103.2 3.91684E7 397.0
  105.2 49505.0 1.0
  112.0 24752.5 1.0
  113.5 59406.0 1.0
  128.3 2004950.0 20.0
  129.2 282178.0 3.0
  130.1 9.851E7 999.0
  146.4 282178.0 3.0
//