ACCESSION: MSBNK-Keio_Univ-KO001177
RECORD_TITLE: L-Isoleucine; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-1900000000-375f35065b82b13e6d6e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.700 19802.0 25
  45.300 54455.5 68
  58.700 29703.0 37
  82.000 69307.0 87
  130.000 797030.5 999
//