MassBank Record: PB005784



 Harmane; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM CID:5281404
AC$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 //