ACCESSION: MSBNK-Keio_Univ-KO002153
RECORD_TITLE: 5-Aminolevulinic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01q9-1900000000-a5686c059e357bc14e96
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  36.200 59406.0 1
  50.100 3089112.0 74
  55.000 44554.5 1
  59.200 69307.0 2
  64.300 287129.0 7
  68.900 123762.5 3
  72.200 79208.0 2
  72.800 89109.0 2
  74.200 173267.5 4
  77.800 2386141.0 57
  81.800 272277.5 7
  82.900 198020.0 5
  86.100 4564361.0 110
  95.900 118812.0 3
  97.100 500000.5 12
  98.100 9901.0 1
  100.000 1034654.5 25
  112.200 39604.0 1
  114.000 31915873.5 769
  115.100 9019811.0 217
  132.000 41475289.0 999
//