MassBank Record: KO003175

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L-Isoleucine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID1047441
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: KEGG C00407
CH$LINK: NIKKAJI J2.818E
CH$LINK: PUBCHEM SID:3697

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.
  30.3 79208.0 44.0
  39.3 49505.0 28.0
  40.9 1212870.0 674.0
  43.1 158416.0 88.0
  44.0 1797030.0 999.0
  45.0 297030.0 165.0
  55.3 267327.0 149.0
  56.2 613862.0 341.0
  57.3 1029700.0 572.0
  57.9 198020.0 110.0
  67.0 188119.0 105.0
  67.9 143564.0 80.0
  69.3 1504950.0 837.0
  69.7 84158.5 47.0
  84.3 9901.0 6.0
  86.3 475248.0 264.0
  97.9 153466.0 85.0
  99.9 9901.0 6.0
//