ACCESSION: MSBNK-Keio_Univ-KO003098
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H027

CH$NAME: Harmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂O
CH$EXACT_MASS: 214.11061
CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
CH$LINK: CAS 304-21-2
CH$LINK: KEGG C06536
CH$LINK: NIKKAJI J11.607F
CH$LINK: PUBCHEM SID:8766
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-36bdcdf05e60ec5282e9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  40.700 14851.5 1
  63.000 29703.0 1
  76.000 440594.5 1
  80.600 24752.5 1
  82.800 44554.5 1
  88.700 19802.0 1
  90.700 29703.0 1
  96.600 24752.5 1
  98.300 34653.5 1
  99.800 19802.0 1
  104.900 2242576.5 6
  106.900 74257.5 1
  109.000 19802.0 1
  120.800 193069.5 1
  123.100 386139.0 1
  124.800 39604.0 1
  127.000 138614.0 1
  132.900 54455.5 1
  136.900 64356.5 1
  138.700 89109.0 1
  139.300 19802.0 1
  147.100 143564.5 1
  150.200 128713.0 1
  151.300 485149.0 1
  152.000 19802.0 1
  154.600 24752.5 1
  155.100 198020.0 1
  156.800 113861.5 1
  165.200 1262377.5 3
  169.300 138614.0 1
  171.100 64356.5 1
  172.300 64356.5 1
  173.100 19802.0 1
  174.200 242574.5 1
  179.000 183168.5 1
  180.400 54455.5 1
  181.000 59406.0 1
  182.300 222772.5 1
  183.100 1881190.0 5
  187.000 24752.5 1
  197.100 1980200.0 5
  198.300 16925759.5 42
  200.300 386139.0 1
  201.400 54455.5 1
  215.300 398490497.5 999
//