ACCESSION: MSBNK-Keio_Univ-KO001282
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-053r-0962300000-b4ff6b16499c5287706f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  74.000 69307.0 9
  105.800 14851.5 2
  114.700 49505.0 6
  119.100 564357.0 73
  126.400 64356.5 8
  129.200 371287.5 48
  134.100 49505.0 6
  135.900 168317.0 22
  141.200 19802.0 3
  152.400 34653.5 4
  160.000 64356.5 8
  162.500 39604.0 5
  163.100 465347.0 60
  168.100 49505.0 6
  168.800 19802.0 3
  180.300 7698027.5 999
  181.200 64356.5 8
  182.300 148515.0 19
  187.100 54455.5 7
  195.200 14851.5 2
  197.100 89109.0 12
  199.500 79208.0 10
  202.400 34653.5 4
  218.500 64356.5 8
  223.400 24752.5 3
  224.500 163366.5 21
  225.100 1861388.0 242
  232.100 79208.0 10
  242.300 3277231.0 425
  245.100 74257.5 10
  249.400 707921.5 92
  256.400 495050.0 64
  293.600 64356.5 8
  300.700 752476.0 98
  362.400 2024754.5 263
  406.700 4490103.5 583
//