ACCESSION: MSBNK-IPB_Halle-PB005781
RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2281
COMMENT: CONFIDENCE confident structure

CH$NAME: Harmane
CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole
CH$COMPOUND_CLASS: Natural Product
CH$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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-e1101c121f5e3a8ec067
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  115.052 70.070 6
  116.055 10.010 0
  129.068 10.010 0
  142.063 100.100 9
  156.078 20.020 1
  166.062 10.010 0
  167.062 20.020 1
  168.066 130.130 12
  169.068 10.010 0
  182.082 90.090 8
  182.947 10.010 0
  183.089 10000.000 999
  184.092 930.931 92
  185.083 10.010 0
//