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MassBank Record: MSBNK-RIKEN_ReSpect-PS126305

N-Acetyl-5-methoxytryptamine, 5-Methoxy-N-acetyltryptamine, Melatonin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS126305
RECORD_TITLE: N-Acetyl-5-methoxytryptamine, 5-Methoxy-N-acetyltryptamine, Melatonin; 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, M5250.
COMMENT: PRIMe compound in-house ID V0137
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$NAME: N-Acetyl-5-methoxytryptamine
CH$NAME: 5-Methoxy-N-acetyltryptamine
CH$NAME: Melatonin
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Tryptamine
CH$FORMULA: C13H16N2O2
CH$EXACT_MASS: 232.283
CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
CH$LINK: CAS 73-31-4
CH$LINK: KEGG C01598
CH$LINK: PUBCHEM CID:896
CH$LINK: INCHIKEY DRLFMBDRBRZALE-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 233.3

PK$SPLASH: splash10-05ai-0900000000-86b5b4570f8c65df7c57
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.0 1808.0 37
  105.0 1912.0 39
  115.0 3244.0 67
  116.0 1880.0 39
  129.0 2034.0 42
  130.0 25512.0 527
  131.0 36726.0 758
  142.0 8709.0 180
  143.0 17879.0 369
  144.0 2067.0 43
  157.0 4240.0 88
  158.0 9531.0 197
  159.0 48403.0 999
  170.0 1910.0 39
  171.0 3825.0 79
  172.0 4812.0 99
  173.0 18859.0 389
  174.0 31786.0 656
  175.0 4840.0 100
//

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