ACCESSION: MSBNK-IPB_Halle-PB005783
RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-f782ac14295437be4ac3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  114.044 20.020 1
  115.052 3263.263 325
  116.055 310.310 30
  117.056 20.020 1
  127.052 20.020 1
  128.059 220.220 21
  129.067 270.270 26
  130.068 50.050 4
  139.054 30.030 2
  140.048 400.400 39
  141.055 340.340 33
  142.063 1171.171 116
  143.068 140.140 13
  145.064 40.040 3
  146.059 10.010 0
  154.063 290.290 28
  155.071 160.160 15
  156.079 320.320 31
  157.080 30.030 2
  166.063 160.160 15
  167.062 480.480 47
  168.066 2742.743 273
  169.069 260.260 25
  181.074 440.440 43
  182.082 2182.182 217
  182.938 10.010 0
  183.089 10000.000 999
  183.379 10.010 0
  184.092 1131.131 112
  185.069 130.130 12
//