ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007288
RECORD_TITLE: METHYL (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$NAME: METHYL (3S,4S)-3-HYDROXY-4-METHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O₃
CH$EXACT_MASS: 160.10994
CH$SMILES: COC(=O)CC([H])(O)C([H])(C)CC
CH$IUPAC: InChI=1S/C8H16O3/c1-4-6(2)7(9)5-8(10)11-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1
CH$LINK: INCHIKEY IHQUHJQCUGFAPE-BQBZGAKWSA-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$SPLASH: splash10-0gi0-5900000000-d91576b61a967da6c902
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42 5.3 53
  43 4.5 45
  44 2 20
  57 0.23 2
  58 9.9 99
  60 2.7 27
  61 4.1 41
  68 0.2 2
  69 2.2 22
  70 2.9 29
  71 38.2 382
  73 0.27 3
  74 14.5 145
  75 2.9 29
  82 17.6 176
  83 0.21 2
  86 8.7 87
  87 3.8 38
  88 22.9 229
  89 0.58 6
  101 3.5 35
  103 77.1 771
  104 5.7 57
  110 2.06 21
  111 14.5 145
  113 4.9 49
  117 99.99 999
  118 0.67 7
  127 6.5 65
  128 2.9 29
  143 2.4 24
  145 1.15 12
  146 2.4 24
  161 2 20
//