MassBank Record: MSBNK-Keio_Univ-KO002311
ACCESSION: MSBNK-Keio_Univ-KO002311
RECORD_TITLE: 5-Aminopentanoic acid; 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 A135
CH$NAME: 5-Aminopentanoate
CH$NAME: 5-Aminovaleric acid
CH$NAME: 5-Aminopentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: NCCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
CH$LINK: CAS
660-88-8
CH$LINK: CHEBI
15887
CH$LINK: KEGG
C00431
CH$LINK: NIKKAJI
J38.132B
CH$LINK: PUBCHEM
SID:3720
CH$LINK: INCHIKEY
JJMDCOVWQOJGCB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70216212
AC$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$SPLASH: splash10-0a4i-9000000000-bb244ed6e602c72f2730
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
29.300 59406.0 8
39.000 237624.0 31
40.900 272277.5 35
43.000 396040.0 52
43.900 183168.5 24
44.900 316832.0 41
53.200 326733.0 43
55.200 7668324.5 999
56.200 3450498.5 450
57.300 148515.0 19
59.200 1688120.5 220
62.200 19802.0 3
71.900 178218.0 23
82.100 44554.5 6
83.000 79208.0 10
//
system version 2.2.6-SNAPSHOT