MassBank Record: MSBNK-Keio_Univ-KO001989
ACCESSION: MSBNK-Keio_Univ-KO001989
RECORD_TITLE: L-Valine; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 116
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-fd0315877791da7d0f73
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
44.800 14851.5 2
70.100 59406.0 10
72.100 59406.0 10
78.600 9901.0 2
116.100 6148521.0 999
//