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MassBank Record: PS044105

8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane, 8-methyl-N-vanillyl-6-nonenamide, Capsaicin; LC-ESI-QQ; MS2

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

ACCESSION: PS044105
RECORD_TITLE: 8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane, 8-methyl-N-vanillyl-6-nonenamide, Capsaicin; 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 Nacalai-T, 05081-84.
COMMENT: PRIMe compound in-house ID H0049
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$NAME: 8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane
CH$NAME: 8-methyl-N-vanillyl-6-nonenamide
CH$NAME: Capsaicin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Capsaicin
CH$FORMULA: C18H27NO3
CH$EXACT_MASS: 305.418
CH$SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
CH$IUPAC: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)
CH$LINK: CAS 404-86-4
CH$LINK: KEGG C06866
CH$LINK: PUBCHEM CID:1548943
CH$LINK: INCHIKEY YKPUWZUDDOIDPM-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 306.44

PK$SPLASH: splash10-000i-0900000000-dac36d844f2a4dff5098
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  122.0 20072.0 142
  135.0 6156.0 44
  136.0 36729.0 260
  137.0 140952.0 999
//

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