MassBank Record: KO001176

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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: KO001176
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: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-233a9862f616afea2d17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  45.0 59406.0 1.0
  58.0 24752.5 1.0
  72.5 19802.0 1.0
  74.1 54455.5 1.0
  82.1 252476.0 6.0
  84.2 351486.0 8.0
  87.3 34653.5 1.0
  112.9 24752.5 1.0
  114.5 14851.5 1.0
  128.3 29703.0 1.0
  129.3 118812.0 3.0
  130.0 4.26981E7 999.0
//