ACCESSION: MSBNK-Keio_Univ-KO001021
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 213
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-3b1d1c7411b70c684403
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.100 24752.5 7
  64.200 24752.5 7
  64.900 29703.0 9
  77.200 24752.5 7
  88.000 24752.5 7
  91.800 49505.0 15
  93.400 24752.5 7
  107.100 14851.5 4
  139.400 14851.5 4
  141.000 24752.5 7
  147.900 64356.5 19
  156.900 79208.0 24
  169.900 133663.5 40
  182.000 99010.0 30
  182.600 39604.0 12
  197.300 3331686.5 999
  198.200 529703.5 159
//