ACCESSION: MSBNK-Keio_Univ-KO001022
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0002-0900000000-254892b6d191637e0c1c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.900 9901.0 8
  64.100 34653.5 27
  64.900 14851.5 12
  77.100 29703.0 23
  78.600 24752.5 19
  154.100 49505.0 39
  155.200 39604.0 31
  167.300 19802.0 15
  168.000 128713.0 100
  169.000 133663.5 104
  170.200 346535.0 270
  182.100 292079.5 228
  182.500 24752.5 19
  196.200 168317.0 131
  197.300 1282179.5 999
//