MassBank Record: MSBNK-Keio_Univ-KO003294
ACCESSION: MSBNK-Keio_Univ-KO003294
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-6910000000-76344a6e0cd338528dfc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.300 69307.0 7
71.200 321782.5 31
86.200 10321792.5 999
103.700 34653.5 3
112.900 89109.0 9
136.000 638614.5 62
141.000 84158.5 8
147.100 29703.0 3
149.000 2292081.5 222
151.900 108911.0 11
165.400 529703.5 51
167.200 252475.5 24
171.100 108911.0 11
182.300 1173268.5 114
192.300 94059.5 9
198.100 19802.0 2
199.300 8950504.0 866
211.100 24752.5 2
227.200 1193070.5 115
280.800 29703.0 3
287.900 24752.5 2
295.500 792080.0 77
408.500 64356.5 6
//