ACCESSION: MSBNK-IPB_Halle-PB005782
RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-181c3a8132c8bd7c42ac
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.052 550.551 54
  116.054 50.050 4
  128.058 30.030 2
  129.068 60.060 5
  140.048 40.040 3
  141.054 40.040 3
  142.062 470.470 46
  143.066 40.040 3
  154.062 40.040 3
  155.070 50.050 4
  156.078 100.100 9
  157.082 10.010 0
  166.062 50.050 4
  167.062 130.130 12
  168.065 730.731 72
  169.068 60.060 5
  181.074 50.050 4
  182.081 530.530 52
  182.195 10.010 0
  182.936 10.010 0
  183.089 10000.000 999
  184.092 1011.011 100
  185.071 50.050 4
//