ACCESSION: MSBNK-IPB_Halle-PB003741
RECORD_TITLE: Harmane; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2961
COMMENT: CONFIDENCE confident structure

CH$NAME: Harmane
CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole
CH$COMPOUND_CLASS: Natural Product; ?-Carboline Alkaloids
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.08440
CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281404
CH$LINK: COMPTOX DTXSID80197568

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-fbe37bd173c6820a5fbf
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.000 10.509 0
  65.000 34.680 2
  77.000 13.474 0
  89.000 118.940 10
  90.000 10.030 0
  91.000 17.152 0
  113.000 10.423 0
  114.000 90.389 8
  115.000 10000.000 999
  116.000 177.818 16
  117.000 39.319 2
  127.000 75.746 6
  128.000 245.949 23
  129.000 217.264 20
  130.000 23.967 1
  139.000 42.027 3
  140.000 364.998 35
  141.000 316.637 30
  142.000 664.309 65
  143.000 20.983 1
  154.000 237.981 22
  155.000 138.888 12
  156.000 120.619 11
  166.000 131.318 12
  167.000 338.260 32
  168.000 1489.526 147
  181.000 359.278 34
  182.000 992.715 98
  183.000 3448.171 343
//