ACCESSION: MSBNK-Keio_Univ-KO001283
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-005d-0950000000-ffd24302d3d34f1bd901
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.100 44554.5 11
  72.200 49505.0 13
  74.200 262376.5 66
  82.400 84158.5 21
  92.900 183168.5 46
  96.400 29703.0 8
  106.500 59406.0 15
  112.400 133663.5 34
  114.200 14851.5 4
  119.400 905941.5 229
  126.100 232673.5 59
  129.200 2658418.5 672
  134.100 153465.5 39
  136.000 524753.0 133
  139.400 202970.5 51
  143.100 138614.0 35
  152.100 39604.0 10
  154.900 84158.5 21
  159.900 99010.0 25
  162.200 24752.5 6
  163.300 1000001.0 253
  164.200 34653.5 9
  167.900 24752.5 6
  180.100 3950499.0 999
  182.300 242574.5 61
  185.900 49505.0 13
  187.200 84158.5 21
  195.400 227723.0 58
  197.500 524753.0 133
  198.400 54455.5 14
  204.500 14851.5 4
  208.100 84158.5 21
  214.200 64356.5 16
  217.900 9901.0 3
  224.200 465347.0 118
  225.100 1376239.0 348
  232.200 153465.5 39
  242.400 2732676.0 691
  247.100 9901.0 3
  249.400 1603962.0 406
  256.300 529703.5 134
  300.700 108911.0 28
  362.500 193069.5 49
  406.800 39604.0 10
//