MassBank Record: MSBNK-Keio_Univ-KO003595
ACCESSION: MSBNK-Keio_Univ-KO003595
RECORD_TITLE: Norvaline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fu-9000000000-a8afb39a0414ea34be89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
29.200 64356.5 54
30.200 272277.5 227
39.300 74257.5 62
41.200 79208.0 66
42.100 49505.0 41
42.900 455446.0 380
44.100 193069.5 161
44.900 59406.0 50
53.000 79208.0 66
55.100 1019803.0 850
57.400 29703.0 25
57.900 84158.5 70
59.300 113861.5 95
61.800 9901.0 8
67.300 24752.5 21
72.000 1198021.0 999
83.400 39604.0 33
204.900 39604.0 33
//