ACCESSION: MSBNK-Keio_Univ-KO003295
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-9200000000-09b0242adafd9fc45920
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.200 163366.5 10
  71.000 267327.0 16
  86.300 16440610.5 999
  104.100 29703.0 2
  113.300 59406.0 4
  113.500 24752.5 2
  118.900 74257.5 5
  123.100 113861.5 7
  135.300 49505.0 3
  136.200 762377.0 46
  141.200 29703.0 2
  147.000 29703.0 2
  149.300 1881190.0 114
  151.800 44554.5 3
  165.200 465347.0 28
  182.200 356436.0 22
  189.600 19802.0 1
  199.400 980199.0 60
  221.100 19802.0 1
//