ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005419
RECORD_TITLE: 4-OXOPENTANOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 4-OXOPENTANOIC ACID
CH$NAME: LEVULINIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.04734
CH$SMILES: CC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
CH$LINK: INCHIKEY JOOXCMJARBKPKM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021648

AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9000000000-dd0d17209893b2b71d10
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  15 5.36 54
  27 5.3 53
  28 3.62 36
  29 6.49 65
  31 1.02 10
  39 1.13 11
  42 3.56 36
  43 99.99 999
  44 3.05 31
  45 6.32 63
  55 6.21 62
  56 39.45 395
  57 2.31 23
  61 1.69 17
  71 2.26 23
  73 5.81 58
  74 1.64 16
  77 1.35 14
  99 7.34 73
  101 2.82 28
  116 2.71 27
//