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MassBank Record: MSBNK-RIKEN_ReSpect-PS027102

Leucylleucyltyrosine, Leucyl-leucyl-tyrosine, Leu-Leu-Tyr, LLY; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS027102
RECORD_TITLE: Leucylleucyltyrosine, Leucyl-leucyl-tyrosine, Leu-Leu-Tyr, LLY; 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, L9890.
COMMENT: PRIMe compound in-house ID 271
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$NAME: Leucylleucyltyrosine
CH$NAME: Leucyl-leucyl-tyrosine
CH$NAME: Leu-Leu-Tyr
CH$NAME: LLY
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C21H33N3O5
CH$EXACT_MASS: 407.511
CH$SMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
CH$IUPAC: InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)
CH$LINK: CAS 20368-24-5
CH$LINK: KEGG C11331
CH$LINK: PUBCHEM CID:88513
CH$LINK: INCHIKEY UCNNZELZXFXXJQ-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 408.51

PK$SPLASH: splash10-004j-0590200000-40495da9f4e0c775b26b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  86.0 16132.0 116
  182.0 14282.0 102
  198.0 8549.0 61
  199.0 87273.0 625
  226.0 12977.0 93
  227.0 139443.0 999
  295.0 16948.0 121
  407.0 7501.0 54
  408.0 26027.0 186
  409.0 12283.0 88
//

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