ACCESSION: MSBNK-Keio_Univ-KO003294
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000b-6910000000-76344a6e0cd338528dfc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.300 69307.0 7
  71.200 321782.5 31
  86.200 10321792.5 999
  103.700 34653.5 3
  112.900 89109.0 9
  136.000 638614.5 62
  141.000 84158.5 8
  147.100 29703.0 3
  149.000 2292081.5 222
  151.900 108911.0 11
  165.400 529703.5 51
  167.200 252475.5 24
  171.100 108911.0 11
  182.300 1173268.5 114
  192.300 94059.5 9
  198.100 19802.0 2
  199.300 8950504.0 866
  211.100 24752.5 2
  227.200 1193070.5 115
  280.800 29703.0 3
  287.900 24752.5 2
  295.500 792080.0 77
  408.500 64356.5 6
//