ACCESSION: MSBNK-Keio_Univ-KO001019
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-01ot-0950000000-074166129de965eece15
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  87.800 49505.0 8
  89.100 19802.0 3
  110.200 14851.5 3
  126.100 14851.5 3
  130.100 108911.0 19
  131.000 188119.0 32
  147.900 74257.5 13
  169.100 14851.5 3
  180.300 287129.0 49
  197.300 69307.0 12
  198.400 5846540.5 999
  213.200 3940598.0 673
//