ACCESSION: MSBNK-RIKEN_ReSpect-PT102710
RECORD_TITLE: Leu-Leu-Tyr, LLY, Leucylleucyltyrosine, (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid, Leucyl-leucyl-tyrosine; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Leu-Leu-Tyr
CH$NAME: LLY
CH$NAME: Leucylleucyltyrosine
CH$NAME: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CH$NAME: Leucyl-leucyl-tyrosine
CH$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: INCHIKEY UCNNZELZXFXXJQ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 408.24981

PK$SPLASH: splash10-000i-9330100000-6a8e5ec54aaef9133cc2
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  86.0971 2334.0 999
  199.1823 949.4 406
  227.1766 846.9 362
  408.2498 309.0 132
//