ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010625
RECORD_TITLE: LEVULINIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: LEVULINIC ACID
CH$NAME: BETA-ACETYLPROPIONIC 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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9000000000-e0d39a4a978220036faa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  27 1.6 16
  28 3.2 32
  29 6.2 62
  42 0.14 1
  43 99.99 999
  44 2.8 28
  45 2.8 28
  55 0.7 7
  56 48.1 481
  57 2.8 28
  61 2.4 24
  71 0.26 3
  73 8 80
  74 2.6 26
  99 2.6 26
  101 0.48 5
  116 10.3 103
  117 1 10
//