ACCESSION: MSBNK-RIKEN_NPDepo-NGA03002
RECORD_TITLE: harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0390000000-dc2405162258d4dd0b46
PK$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
//