ACCESSION: MSBNK-Keio_Univ-KO003175
RECORD_TITLE: L-Isoleucine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-05mo-9000000000-4b80020c8cb2cfef772b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30.300 79208.0 44
  39.300 49505.0 28
  40.900 1212872.5 674
  43.100 158416.0 88
  44.000 1797031.5 999
  45.000 297030.0 165
  55.300 267327.0 149
  56.200 613862.0 341
  57.300 1029704.0 572
  57.900 198020.0 110
  67.000 188119.0 105
  67.900 143564.5 80
  69.300 1504952.0 837
  69.700 84158.5 47
  84.300 9901.0 6
  86.300 475248.0 264
  97.900 153465.5 85
  99.900 9901.0 6
//