ACCESSION: MSBNK-Keio_Univ-KO003174
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-014r-9000000000-23ab8ed06fcf2a11b659
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  30.100 84158.5 9
  41.000 841585.0 88
  43.000 79208.0 8
  44.100 1693071.0 177
  45.100 212871.5 22
  55.200 405941.0 43
  56.100 123762.5 13
  57.200 564357.0 59
  58.100 336634.0 35
  59.100 257426.0 27
  67.000 316832.0 33
  68.000 94059.5 10
  69.300 9534663.0 999
  73.000 292079.5 31
  86.200 8039612.0 842
  97.100 79208.0 8
  98.000 1158417.0 121
  99.900 39604.0 4
  115.100 64356.5 7
//