MassBank Record: MSBNK-Keio_Univ-KO003594
ACCESSION: MSBNK-Keio_Univ-KO003594
RECORD_TITLE: Norvaline; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-376f2fb607142668c579
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
30.200 301980.5 18
41.200 64356.5 4
43.000 143564.5 9
44.100 79208.0 5
44.400 39604.0 2
46.200 69307.0 4
49.100 9901.0 1
53.300 29703.0 2
55.200 2252477.5 135
58.200 89109.0 5
59.000 247525.0 15
61.500 9901.0 1
72.100 16643581.0 999
83.200 925743.5 56
86.100 29703.0 2
99.200 14851.5 1
100.400 34653.5 2
101.300 198020.0 12
118.000 34653.5 2
//