ACCESSION: MSBNK-Keio_Univ-KO002154
RECORD_TITLE: 5-Aminolevulinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9300000000-8e219c18bb0fd0837d82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.900 39604.0 2
  45.100 19802.0 1
  50.100 113861.5 5
  53.100 361386.5 17
  54.100 84158.5 4
  55.300 1826734.5 86
  56.200 74257.5 3
  58.400 34653.5 2
  59.300 227723.0 11
  60.100 193069.5 9
  61.000 49505.0 2
  68.200 1811883.0 85
  69.000 1257427.0 59
  70.100 183168.5 9
  71.000 173267.5 8
  72.000 915842.5 43
  72.900 1628714.5 77
  78.200 232673.5 11
  83.400 153465.5 7
  83.900 118812.0 6
  85.100 69307.0 3
  86.200 21247546.0 999
  89.700 29703.0 1
  95.900 1361387.5 64
  96.900 1168318.0 55
  100.000 257426.0 12
  114.200 10301990.5 484
  115.000 1732675.0 81
  132.100 405941.0 19
  141.000 24752.5 1
//