MassBank Record: PB005783



 Harmane; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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