MassBank Record: MSBNK-Keio_Univ-KO003293
ACCESSION: MSBNK-Keio_Univ-KO003293
RECORD_TITLE: Leu-Leu-Tyr; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004j-0890100000-d2c1c83ce2fd6b0fdd89
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
71.200 133663.5 9
86.000 559406.5 39
104.100 54455.5 4
113.200 603961.0 42
135.100 39604.0 3
136.000 227723.0 16
140.800 24752.5 2
142.800 19802.0 1
149.300 1549506.5 107
152.200 89109.0 6
165.200 94059.5 6
167.200 722773.0 50
174.200 14851.5 1
182.100 2158418.0 149
190.100 29703.0 2
191.900 79208.0 5
199.300 8623771.0 594
214.300 14851.5 1
227.500 14495064.0 999
237.800 14851.5 1
239.400 24752.5 2
245.700 39604.0 3
259.500 14851.5 1
261.000 54455.5 4
279.400 207921.0 14
295.500 1173268.5 81
316.500 14851.5 1
345.300 44554.5 3
390.000 54455.5 4
391.500 108911.0 8
408.900 2247527.0 155
//