ACCESSION: MSBNK-Keio_Univ-KO008995
RECORD_TITLE: Harmaline; LC-ESI-IT; MS3; m/z: 215/200; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H027
COMMENT: [MS2] KO008994

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$LINK: PUBCHEM 8766
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 215/200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fk9-0940000000-9ce11b9c80865e05cbc8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  128.9 2.68 17
  168.2 9.26 58
  172.1 160.15 999
  173.0 3.90 24
  183.1 1.22 8
  185.0 32.75 204
  200.1 30.49 190
  201.1 68.94 430
//