ACCESSION: MSBNK-RIKEN_NPDepo-CB000061
RECORD_TITLE: harmine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 212.2534
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: CHEMSPIDER 4444445
CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30196066
CH$LINK: PUBCHEM CID:5280953

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0890000000-72a198acd64792b09c65
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  168.4000 582847.9375 43
  168.5000 801670.1875 60
  168.6000 959745.9375 72
  168.7000 1097272.0000 82
  168.8000 1308415.7500 99
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  215.4000 670467.2500 50
//