MassBank Record: MSBNK-Keio_Univ-KO003596
ACCESSION: MSBNK-Keio_Univ-KO003596
RECORD_TITLE: Norvaline; 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 N009
CH$NAME: Norvaline
CH$NAME: L-2-Aminovaleric acid
CH$NAME: L-Norvaline
CH$NAME: (S)-2-Aminopentanoic acid
CH$NAME: L-2-Aminopentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: CCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS
6600-40-4
CH$LINK: CHEBI
18314
CH$LINK: KEGG
C01826
CH$LINK: NIKKAJI
J9.213D
CH$LINK: PUBCHEM
SID:4949
CH$LINK: INCHIKEY
SNDPXSYFESPGGJ-BYPYZUCNSA-N
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: splash10-0006-9000000000-a96a85910f51c12a4199
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
29.000 39604.0 151
30.100 148515.0 565
39.200 79208.0 302
42.100 148515.0 565
43.000 262376.5 999
44.000 128713.0 490
44.800 44554.5 170
55.300 163366.5 622
57.900 19802.0 75
64.600 24752.5 94
72.100 54455.5 207
72.300 24752.5 94
//