ACCESSION: MSBNK-Keio_Univ-KO004253
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-05fr-9000000000-11e7c0a3d5cf8e4dedfe
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  38.900 59406.0 4
  42.600 29703.0 2
  43.000 59406.0 4
  43.900 69307.0 4
  45.200 84158.5 5
  53.100 138614.0 9
  54.500 39604.0 2
  55.200 11623774.0 732
  56.000 108911.0 7
  57.100 1405942.0 89
  58.300 24752.5 2
  59.200 485149.0 31
  72.100 15866352.5 999
  83.000 658416.5 41
  84.700 19802.0 1
  89.600 14851.5 1
  101.000 138614.0 9
  118.000 29703.0 2
//