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MassBank Record: PS012503

Harmaline hydrochloride dihydrate, 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline hydrochloride, Harmidine, Harmalol methyl ether hydrochloride, Dihydroharmine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS012503
RECORD_TITLE: Harmaline hydrochloride dihydrate, 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline hydrochloride, Harmidine, Harmalol methyl ether hydrochloride, Dihydroharmine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H1392.
COMMENT: PRIMe compound in-house ID 125
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Harmaline hydrochloride dihydrate
CH$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: KEGG C06536
CH$LINK: PUBCHEM CID:5280951
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 215.27

PK$SPLASH: splash10-014i-0190000000-3559fd17ae87af05db26
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.0 39706.0 73
  172.0 23748.0 43
  174.0 126605.0 232
  199.0 20288.0 37
  200.0 165833.0 304
  213.0 38041.0 70
  214.0 96676.0 177
  215.0 545780.0 999
//

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