ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004234
RECORD_TITLE: 4-OXOVALERIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 4-OXOVALERIC ACID METHYL ESTER
CH$NAME: LEVULINIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: COC(=O)CCC(C)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
CH$LINK: INCHIKEY UAGJVSRUFNSIHR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80211455

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-052b-9000000000-586bf3653d76af66925d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42 11.2 112
  43 38.7 387
  44 6.2 62
  51 0.15 2
  53 2.3 23
  55 57.2 572
  56 15.6 156
  57 5.33 53
  58 3.5 35
  59 10.4 104
  70 1.2 12
  71 2.61 26
  72 1.3 13
  75 1.5 15
  81 2.7 27
  87 2.39 24
  88 41 410
  89 2.6 26
  98 43.9 439
  99 99.99 999
  100 6.4 64
  115 22.4 224
  116 4.1 41
  130 1.45 15
  131 1 10
//