MassBank Record: MSBNK-Keio_Univ-KO003176
ACCESSION: MSBNK-Keio_Univ-KO003176
RECORD_TITLE: L-Isoleucine; 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 I008
CH$NAME: Ile
CH$NAME: 2-Amino-3-methylvaleric acid
CH$NAME: L-Isoleucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS
73-32-5
CH$LINK: CHEBI
17191
CH$LINK: CHEMPDB ILE
CH$LINK: KEGG
C00407
CH$LINK: NIKKAJI
J2.818E
CH$LINK: PUBCHEM
SID:3697
CH$LINK: INCHIKEY
AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX
DTXSID1047441
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052f-9000000000-3d52b5d56d3fab45276e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
30.200 49505.0 75
39.000 143564.5 218
41.100 589109.5 894
42.200 24752.5 38
44.200 633664.0 961
44.900 168317.0 255
55.100 44554.5 68
56.200 658416.5 999
57.100 504951.0 766
64.200 9901.0 15
66.900 74257.5 113
69.000 99010.0 150
69.900 74257.5 113
//