ACCESSION: MSBNK-Keio_Univ-KO002155
RECORD_TITLE: 5-Aminolevulinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0avr-9000000000-1815084304ee39158706
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  40.800 193069.5 45
  41.700 14851.5 3
  43.100 108911.0 25
  44.200 123762.5 29
  45.200 207921.0 49
  53.200 801981.0 187
  54.200 118812.0 28
  55.100 4282182.5 999
  56.200 94059.5 22
  57.100 79208.0 18
  58.100 59406.0 14
  59.200 217822.0 51
  60.000 193069.5 45
  68.100 2797032.5 653
  69.200 1277229.0 298
  69.800 54455.5 13
  71.200 44554.5 10
  71.800 787129.5 184
  73.000 1415843.0 330
  78.000 212871.5 50
  78.300 54455.5 13
  80.200 34653.5 8
  83.300 64356.5 15
  84.100 94059.5 22
  84.700 59406.0 14
  86.000 3306934.0 771
  96.200 227723.0 53
  97.300 178218.0 42
  100.000 54455.5 13
  114.100 227723.0 53
  115.100 158416.0 37
//