ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002425
RECORD_TITLE: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE; 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$NAME: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₄
CH$EXACT_MASS: 204.13616
CH$SMILES: CCOC(=O)CC(O)CCC(C)CO
CH$IUPAC: InChI=1S/C10H20O4/c1-3-14-10(13)6-9(12)5-4-8(2)7-11/h8-9,11-12H,3-7H2,1-2H3
CH$LINK: INCHIKEY YPCNANLFKWKHGY-UHFFFAOYSA-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 13.5 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05mk-6900000000-52d1abf4c8caf027ebfa
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43 9.8 98
  45 2.7 27
  56 2.4 24
  61 0.32 3
  69 5.6 56
  70 6.8 68
  71 5.1 51
  72 0.2 2
  74 2.4 24
  75 7.8 78
  81 7.6 76
  82 0.29 3
  83 4.9 49
  85 3.2 32
  86 1.7 17
  88 0.83 8
  89 15.1 151
  94 3.2 32
  95 18.2 182
  96 0.44 4
  97 2 20
  98 10 100
  99 99.99 999
  101 0.46 5
  102 3.9 39
  109 3.4 34
  110 5.9 59
  111 0.17 2
  112 18.2 182
  113 2.2 22
  115 11.2 112
  116 0.54 5
  117 87 870
  118 15.6 156
  119 2.9 29
  122 0.22 2
  127 6.3 63
  129 2.2 22
  130 33.8 338
  131 0.37 4
  140 4.9 49
  141 19.5 195
  156 67.5 675
  157 1.46 15
  168 9.3 93
  169 2.4 24
  173 3.7 37
  174 0.39 4
  185 2.2 22
  204 9.8 98
//