MassBank Record: MSBNK-Keio_Univ-KO002156
ACCESSION: MSBNK-Keio_Univ-KO002156
RECORD_TITLE: 5-Aminolevulinic 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 A052
CH$NAME: 5-Aminolevulinate
CH$NAME: 5-Amino-4-oxovaleric acid
CH$NAME: 5-Amino-4-oxopentanoate
CH$NAME: 5-Aminolevulinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824
CH$SMILES: NCC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
CH$LINK: CAS
106-60-5
CH$LINK: CHEBI
17549
CH$LINK: KEGG
C00430
CH$LINK: NIKKAJI
J38.537I
CH$LINK: PUBCHEM
SID:3719
CH$LINK: INCHIKEY
ZGXJTSGNIOSYLO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8048490
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 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-aa34f5a936aed90b0dcf
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
38.900 44554.5 17
41.200 341584.5 133
43.200 133663.5 52
44.400 89109.0 35
44.800 173267.5 67
53.200 564357.0 219
55.200 2574260.0 999
56.000 103960.5 40
56.500 24752.5 10
58.400 39604.0 15
59.100 138614.0 54
59.800 133663.5 52
68.100 787129.5 305
69.000 267327.0 104
72.000 168317.0 65
73.000 232673.5 90
73.200 103960.5 40
78.000 103960.5 40
79.400 9901.0 4
85.800 163366.5 63
//