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
//