ACCESSION: MSBNK-Keio_Univ-KO001284
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 406
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-1910000000-24f536e8a99f743dcaa5
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.000 143564.5 51
  72.900 39604.0 14
  74.000 257426.0 91
  78.900 29703.0 11
  82.200 316832.0 112
  84.300 44554.5 16
  93.100 247525.0 88
  96.200 29703.0 11
  97.700 14851.5 5
  106.100 103960.5 37
  107.000 59406.0 21
  112.000 321782.5 114
  119.000 1024753.5 363
  125.700 84158.5 30
  126.100 84158.5 30
  129.100 2816834.5 999
  130.400 19802.0 7
  134.000 311881.5 111
  135.800 311881.5 111
  139.200 188119.0 67
  140.200 29703.0 11
  142.500 19802.0 7
  143.100 183168.5 65
  145.400 24752.5 9
  162.100 19802.0 7
  163.000 683169.0 242
  168.900 29703.0 11
  180.400 801981.0 284
  181.900 79208.0 28
  186.000 34653.5 12
  186.400 34653.5 12
  195.400 292079.5 104
  197.000 217822.0 77
  199.400 79208.0 28
  208.100 49505.0 18
  224.500 128713.0 46
  225.200 163366.5 58
  234.500 19802.0 7
  242.400 252475.5 90
  242.900 49505.0 18
  249.300 376238.0 133
//