MassBank Record: KO003173

Home Search Record Index Data Privacy Imprint

L-Isoleucine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: 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: 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 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.
  44.3 391090.0 6.0
  44.8 54455.5 1.0
  49.9 39604.0 1.0
  55.1 267327.0 4.0
  57.1 49505.0 1.0
  58.3 44554.5 1.0
  59.3 242574.0 4.0
  67.2 64356.5 1.0
  69.2 1.07079E7 178.0
  70.8 74257.5 1.0
  73.1 301980.0 5.0
  73.9 24752.5 1.0
  79.1 29703.0 1.0
  81.9 59406.0 1.0
  82.9 34653.5 1.0
  86.2 6.01981E7 999.0
  97.0 801981.0 13.0
  98.0 2732680.0 45.0
  99.9 138614.0 2.0
  114.3 163366.0 3.0
  115.3 2900990.0 48.0
  132.1 430694.0 7.0
//