ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007286
RECORD_TITLE: METHYL (2R,3R,4S)-2,4-DIMETHYL-3-HYDROXYHEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL (2R,3R,4S)-2,4-DIMETHYL-3-HYDROXYHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₃
CH$EXACT_MASS: 174.12559
CH$SMILES: CCC([H])(C)C([H])(O)C([H])(C)C(=O)OC
CH$IUPAC: InChI=1S/C9H18O3/c1-5-6(2)8(10)7(3)9(11)12-4/h6-8,10H,5H2,1-4H3/t6-,7-,8+/m1/s1
CH$LINK: INCHIKEY AZNLDHRMNLQTDM-PRJMDXOYSA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-4900000000-e1539d3fc7a0903d180c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  32 4.1 41
  55 2.6 26
  56 3.8 38
  57 4.27 43
  58 4.3 43
  85 8.1 81
  87 6.3 63
  88 6.29 63
  89 2.2 22
  96 2.2 22
  97 8.1 81
  103 1.69 17
  116 4.8 48
  117 99.99 999
  175 0.7 7
//