MassBank Record: PB005782



 Harmane; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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