ACCESSION: MSBNK-Keio_Univ-KO004254
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-2d3ef213c39969d98d2f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  15.500 29703.0 7
  39.200 89109.0 20
  42.300 103960.5 23
  43.200 89109.0 20
  44.100 103960.5 23
  45.100 153465.5 34
  53.300 163366.5 36
  55.200 4554460.0 999
  56.200 485149.0 106
  57.200 2148517.0 471
  59.100 262376.5 58
  61.700 24752.5 5
  70.100 14851.5 3
  72.100 1589110.5 349
  83.200 59406.0 13
  643.700 9901.0 2
//