ACCESSION: MSBNK-RIKEN_NPDepo-NGA03001
RECORD_TITLE: harmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00dj-0910000000-50619112c9110aed123c
PK$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
//