ACCESSION: MSBNK-Keio_Univ-KO003293
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004j-0890100000-d2c1c83ce2fd6b0fdd89
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  71.200 133663.5 9
  86.000 559406.5 39
  104.100 54455.5 4
  113.200 603961.0 42
  135.100 39604.0 3
  136.000 227723.0 16
  140.800 24752.5 2
  142.800 19802.0 1
  149.300 1549506.5 107
  152.200 89109.0 6
  165.200 94059.5 6
  167.200 722773.0 50
  174.200 14851.5 1
  182.100 2158418.0 149
  190.100 29703.0 2
  191.900 79208.0 5
  199.300 8623771.0 594
  214.300 14851.5 1
  227.500 14495064.0 999
  237.800 14851.5 1
  239.400 24752.5 2
  245.700 39604.0 3
  259.500 14851.5 1
  261.000 54455.5 4
  279.400 207921.0 14
  295.500 1173268.5 81
  316.500 14851.5 1
  345.300 44554.5 3
  390.000 54455.5 4
  391.500 108911.0 8
  408.900 2247527.0 155
//