ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007285
RECORD_TITLE: ETHYL (3S,4S)-3-HYDROXY-4-METHYLHEXANOATE; 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$NAME: ETHYL (3S,4S)-3-HYDROXY-4-METHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₃
CH$EXACT_MASS: 174.12559
CH$SMILES: CCOC(=O)CC([H])(O)C([H])(C)CC
CH$IUPAC: InChI=1S/C9H18O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7-8,10H,4-6H2,1-3H3/t7-,8-/m0/s1
CH$LINK: INCHIKEY CZXCSMLBDWISAK-YUMQZZPRSA-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$SPLASH: splash10-0gb9-1900000000-c8f8e6285383c2b2caa3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42 2.5 25
  43 6.1 61
  45 2.5 25
  57 1.11 11
  70 2.5 25
  72 2 20
  75 7.6 76
  82 0.3 3
  84 4 40
  86 2.5 25
  87 6.1 61
  88 0.76 8
  89 6.1 61
  96 4.6 46
  102 65.8 658
  103 0.96 10
  110 13.2 132
  116 10.6 106
  117 99.99 999
  119 0.3 3
  127 6.1 61
  130 2.5 25
  131 52.6 526
  145 0.66 7
  156 4.6 46
  170 3 30
  173 2.5 25
  174 1.5 15
//