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MassBank Record: PS012504

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: PS012504
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 40

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

PK$SPLASH: splash10-00xr-2960000000-becd4419378bdcae709b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.0 3258.0 48
  42.0 16209.0 238
  67.0 13594.0 200
  68.0 47422.0 697
  130.0 2859.0 42
  131.0 8216.0 121
  142.0 2076.0 30
  143.0 5536.0 81
  155.0 3519.0 52
  157.0 3283.0 48
  158.0 2841.0 42
  159.0 15638.0 230
  167.0 3982.0 58
  170.0 3951.0 58
  171.0 25233.0 371
  172.0 57452.0 844
  173.0 16266.0 239
  174.0 54029.0 794
  183.0 2285.0 34
  184.0 3032.0 45
  185.0 7120.0 105
  197.0 7178.0 105
  198.0 12030.0 177
  199.0 35345.0 519
  200.0 66015.0 970
  210.0 2542.0 37
  211.0 3941.0 58
  212.0 6494.0 95
  213.0 15590.0 229
  214.0 21192.0 311
  215.0 68016.0 999
  216.0 9778.0 144
//

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