ACCESSION: MSBNK-Keio_Univ-KO001020
RECORD_TITLE: Harmaline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-0900000000-b1d0cde481f6da0f78db
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.200 74257.5 19
  58.700 49505.0 12
  88.200 34653.5 9
  89.300 69307.0 17
  92.700 54455.5 14
  96.800 19802.0 5
  98.800 19802.0 5
  130.800 79208.0 20
  135.300 14851.5 4
  138.800 14851.5 4
  148.100 301980.5 76
  156.800 29703.0 7
  171.200 29703.0 7
  179.700 19802.0 5
  183.100 44554.5 11
  197.200 1965348.5 495
  198.400 3965350.5 999
  213.400 143564.5 36
//