ACCESSION: MSBNK-Keio_Univ-KO003292
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L007

CH$NAME: Leu-Leu-Tyr
CH$NAME: LLY
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₃N₃O₅
CH$EXACT_MASS: 407.24202
CH$SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
CH$LINK: CAS 20368-24-5
CH$LINK: KEGG C11331
CH$LINK: PUBCHEM SID:13506
CH$LINK: INCHIKEY UCNNZELZXFXXJQ-BZSNNMDCSA-N
CH$LINK: COMPTOX DTXSID30942525

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000900000-083d9b9049a8f78aa37d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  113.200 84158.5 2
  149.100 128713.0 3
  152.200 128713.0 3
  164.900 14851.5 1
  182.300 217822.0 5
  186.100 19802.0 1
  192.300 99010.0 2
  199.200 361386.5 9
  211.400 49505.0 1
  227.100 3529706.5 87
  257.200 24752.5 1
  261.300 108911.0 3
  279.600 143564.5 4
  292.100 39604.0 1
  331.300 24752.5 1
  348.100 99010.0 2
  363.200 14851.5 1
  376.100 14851.5 1
  390.400 54455.5 1
  391.600 3103963.5 77
  408.800 40351525.5 999
//