ACCESSION: MSBNK-RIKEN_NPDepo-NGA03003
RECORD_TITLE: harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-03di-0090000000-ab29258d41de48828999
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  197.6 1.39 1
  197.7 2.51 2
  197.8 4.0 3
  197.9 5.56 5
  198.0 6.75 6
  198.1 7.25 7
  198.2 7.05 7
  198.3 6.17 6
  198.4 4.59 4
  198.5 2.57 2
  212.3 0.98 0
  212.4 3.38 3
  212.5 8.31 8
  212.6 16.86 16
  212.7 30.0 29
  212.8 47.97 47
  212.9 68.76 68
  213.0 87.45 87
  213.1 98.73 98
  213.2 100.0 99
  213.3 90.76 90
  213.4 70.93 70
  213.5 43.46 43
  213.6 16.99 16
  213.7 1.39 1
//