ACCESSION: MSBNK-RIKEN_ReSpect-PT201250
RECORD_TITLE: Harmaline hydrochloride dihydrate, 7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole, 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline hydrochloride, Harmidine, Harmalol methyl ether hydrochloride, Dihydroharmine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Harmaline hydrochloride dihydrate
CH$NAME: 7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
CH$NAME: 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline hydrochloride
CH$NAME: Harmidine
CH$NAME: Harmalol methyl ether hydrochloride
CH$NAME: Dihydroharmine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol
CH$FORMULA: C₁₃H₁₄N₂O
CH$EXACT_MASS: 214.268
CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1
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: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 213.10281

PK$SPLASH: splash10-0002-0910000000-c65d7a280a970c0dae22
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  170.0597 38.46 67
  182.0478 30.42 53
  196.063 25.53 45
  197.0711 391.5 686
  198.0789 570.2 999
  213.1028 203.0 356
//