ACCESSION: MSBNK-Keio_Univ-KO004251
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0gi0-6900000000-c87ff036e3a5d15b7670
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  36.000 331683.5 5
  39.400 64356.5 1
  50.100 11252486.5 165
  55.100 158416.0 2
  59.100 64356.5 1
  64.300 2004952.5 29
  68.200 74257.5 1
  72.000 54113915.5 793
  82.300 193069.5 3
  83.200 1004951.5 15
  86.000 79208.0 1
  92.700 14851.5 1
  100.100 480198.5 7
  101.000 24599034.5 360
  112.600 44554.5 1
  117.600 3529706.5 52
  118.100 68178286.0 999
  199.400 29703.0 1
//