ACCESSION: MSBNK-NAIST-KNA00322
RECORD_TITLE: L-Isoleucine; LC-ESI-ITFT; MS2; m/z:133.10; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Isoleucine
CH$NAME: 2-Amino-3-methylvaleric acid
CH$COMPOUND_CLASS: Natural Product
CH$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: KEGG C00407
CH$LINK: KNAPSACK C00001374
CH$LINK: NIKKAJI J2.818E
CH$LINK: PUBCHEM 3697
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID1047441

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.211627 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 86.975876
MS$FOCUSED_ION: PRECURSOR_M/Z 133.10

PK$SPLASH: splash10-000i-9000000000-d89d16d5c2242e44ec63
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.107685 2.647398 2
  70.167381 7.525459 4
  85.928101 354.429626 203
  86.975876 1740.238281 999
  88.047607 39.130581 22
  88.824753 3.708497 2
  103.985580 2.911079 2
  104.951660 2.913302 2
//