ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010606
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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9000000000-0b0447e3daa65b1cd932
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  14 1.1 11
  15 4.9 49
  26 2.3 23
  27 0.91 9
  28 5.7 57
  29 8.3 83
  31 1.1 11
  39 0.15 2
  41 1.1 11
  42 4.9 49
  43 99.99 999
  44 0.27 3
  45 7.6 76
  55 8 80
  56 29.9 299
  57 0.19 2
  61 1.9 19
  71 2.3 23
  73 6.8 68
  74 0.19 2
  99 2.3 23
  101 3.4 34
  116 6.4 64
//