MassBank Record: MSBNK-Keio_Univ-KO004255
ACCESSION: MSBNK-Keio_Univ-KO004255
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-4518f691bbda5739c0f1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
29.100 44554.5 65
37.500 29703.0 43
39.000 54455.5 79
41.100 24752.5 36
42.000 128713.0 187
43.300 44554.5 65
43.800 24752.5 36
45.100 69307.0 101
55.200 688119.5 999
56.200 435644.0 632
57.300 618812.5 898
59.000 54455.5 79
72.100 94059.5 137
128.400 69307.0 101
//