MassBank Record: NGA03001



 harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03001
RECORD_TITLE: harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: harmine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C13H12N2O CH$EXACT_MASS: 212.25339 CH$SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12 CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 CH$LINK: CAS 442-51-3 CH$LINK: PUBCHEM CID:4444445 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dj-0910000000-50619112c9110aed123c PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 168.6 2.13 2 168.7 3.38 3 168.8 4.95 4 168.9 6.6 6 169.0 7.81 7 169.1 8.2 8 169.2 8.08 8 169.3 8.21 8 169.4 9.43 9 169.5 12.96 12 169.6 20.8 20 169.7 34.8 34 169.8 54.48 54 169.9 75.7 75 170.0 92.36 92 170.1 100.0 99 170.2 97.22 97 170.3 83.7 83 170.4 60.18 60 170.5 32.03 31 170.6 8.93 8 170.7 0.0 0 197.2 0.15 0 197.3 1.39 1 197.4 4.4 4 197.5 9.48 9 197.6 17.35 17 197.7 28.72 28 197.8 42.88 42 197.9 57.28 57 198.0 68.89 68 198.1 75.66 75 198.2 76.16 76 198.3 68.38 68 198.4 51.3 51 198.5 28.74 28 198.6 9.06 9 198.7 0.0 0 212.4 1.3 1 212.5 3.22 3 212.6 6.09 6 212.7 9.91 9 212.8 14.79 14 212.9 20.53 20 213.0 25.94 25 213.1 29.35 29 213.2 29.74 29 213.3 27.02 26 213.4 21.3 21 213.5 13.36 13 213.6 5.47 5 213.7 0.51 0 //