MassBank Record: NGA03002



 harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03002
RECORD_TITLE: harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0390000000-dc2405162258d4dd0b46 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 169.6 1.92 1 169.7 3.05 3 169.8 4.79 4 169.9 6.74 6 170.0 8.32 8 170.1 9.11 9 170.2 8.97 8 170.3 7.79 7 170.4 5.64 5 170.5 3.03 3 197.4 1.32 1 197.5 3.2 3 197.6 6.43 6 197.7 11.4 11 197.8 17.83 17 197.9 24.36 24 198.0 29.27 29 198.1 31.6 31 198.2 31.19 31 198.3 27.75 27 198.4 20.98 20 198.5 12.08 12 198.6 4.11 4 212.3 0.91 0 212.4 3.34 3 212.5 8.54 8 212.6 17.34 17 212.7 30.59 30 212.8 48.8 48 212.9 70.07 69 213.0 88.97 88 213.1 99.72 99 213.2 100.0 99 213.3 90.08 89 213.4 70.31 70 213.5 43.38 43 213.6 17.32 17 213.7 1.73 1 //