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
//