ACCESSION: MSBNK-Keio_Univ-KO003173
RECORD_TITLE: L-Isoleucine; 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 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-e26c042aa6231eeca071
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.300 391089.5 6
  44.800 54455.5 1
  49.900 39604.0 1
  55.100 267327.0 4
  57.100 49505.0 1
  58.300 44554.5 1
  59.300 242574.5 4
  67.200 64356.5 1
  69.200 10707931.5 178
  70.800 74257.5 1
  73.100 301980.5 5
  73.900 24752.5 1
  79.100 29703.0 1
  81.900 59406.0 1
  82.900 34653.5 1
  86.200 60198080.0 999
  97.000 801981.0 13
  98.000 2732676.0 45
  99.900 138614.0 2
  114.300 163366.5 3
  115.300 2900993.0 48
  132.100 430693.5 7
//