ACCESSION: MSBNK-Keio_Univ-KO004252
RECORD_TITLE: L-Valine; 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 V001

CH$NAME: Val
CH$NAME: 2-Amino-3-methylbutyric acid
CH$NAME: L-Valine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: CHEBI 16414
CH$LINK: CHEMPDB VAL
CH$LINK: KEGG C00183
CH$LINK: NIKKAJI J9.179K
CH$LINK: PUBCHEM SID:3483
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40883233

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$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-0541966936b0667a21ea
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  22.500 29703.0 1
  49.800 118812.0 2
  55.100 4836638.5 82
  57.000 74257.5 1
  59.100 475248.0 8
  61.200 24752.5 1
  69.600 14851.5 1
  71.500 792080.0 13
  72.000 59212930.5 999
  72.900 54455.5 1
  73.800 24752.5 1
  83.300 2940597.0 50
  90.300 128713.0 2
  100.100 123762.5 2
  101.000 2108913.0 36
  118.000 1054456.5 18
  147.200 69307.0 1
  151.600 49505.0 1
//