MassBank Record: MSBNK-Keio_Univ-KO004254
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
//