ACCESSION: MSBNK-IPB_Halle-PB005784
RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0159-0900000000-0d6bdc509aa56c58b092
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  113.038 50.050 4
  114.045 140.140 13
  114.981 10.010 0
  115.053 10000.000 999
  116.055 910.911 90
  117.057 110.110 10
  118.058 10.010 0
  126.045 20.020 1
  127.052 230.230 22
  128.059 1011.011 100
  129.066 550.551 54
  130.068 90.090 8
  134.057 10.010 0
  139.051 180.180 17
  140.048 2152.152 214
  141.055 2162.162 215
  142.062 1771.772 176
  143.068 250.250 24
  145.062 180.180 17
  146.062 60.060 5
  153.056 30.030 2
  154.063 1861.862 185
  155.069 720.721 71
  156.078 500.500 49
  157.082 50.050 4
  158.056 10.010 0
  165.051 30.030 2
  166.060 320.320 31
  167.062 1021.021 101
  168.066 5755.756 574
  169.069 660.661 65
  170.055 10.010 0
  171.058 10.010 0
  179.065 20.020 1
  180.062 30.030 2
  181.074 2252.252 224
  182.081 4474.475 446
  182.171 20.020 1
  183.089 7417.417 740
  183.407 10.010 0
  184.093 860.861 85
  185.069 200.200 19
  186.069 10.010 0
//