ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002447
RECORD_TITLE: METHYL (3R,6S)-7-BENZYLOXY-3-HYDROXY-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$NAME: METHYL (3R,6S)-7-BENZYLOXY-3-HYDROXY-6-METHYLHEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₄O₄
CH$EXACT_MASS: 280.16746
CH$SMILES: COC(=O)CC([H])(O)CCC([H])(C)COCc(c1)cccc1
CH$IUPAC: InChI=1S/C16H24O4/c1-13(8-9-15(17)10-16(18)19-2)11-20-12-14-6-4-3-5-7-14/h3-7,13,15,17H,8-12H2,1-2H3/t13-,15+/m0/s1
CH$LINK: INCHIKEY QVGVKFGXEZCYDP-DZGCQCFKSA-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$SPLASH: splash10-0a4i-2900000000-90609fac8defa4eabfc2
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42 1.6 16
  43 2.2 22
  56 2.7 27
  57 0.1 1
  59 1.2 12
  69 2.7 27
  70 5.1 51
  71 0.24 2
  74 8 80
  80 1.1 11
  82 7.2 72
  83 0.58 6
  85 6.5 65
  87 2.1 21
  91 32.5 325
  92 1.95 20
  95 4.5 45
  96 1.9 19
  97 8.7 87
  98 0.32 3
  99 10.8 108
  100 2.3 23
  101 47.3 473
  102 0.19 2
  103 5.8 58
  104 5.1 51
  105 2.1 21
  106 0.12 1
  107 26.7 267
  108 14.5 145
  109 1.1 11
  111 0.99 10
  113 6.2 62
  114 6.9 69
  115 2.5 25
  116 0.13 1
  117 1.6 16
  118 1.4 14
  121 3.7 37
  124 2.78 28
  125 3.2 32
  129 1.2 12
  132 1.9 19
  139 4.13 41
  140 4.4 44
  141 4.5 45
  142 1.6 16
  143 0.27 3
  147 25.3 253
  148 2.7 27
  153 1.6 16
  154 0.23 2
  155 4.1 41
  156 99.99 999
  157 8.8 88
  158 0.4 4
  159 1.6 16
  166 1 10
  170 3.3 33
  171 9.47 95
  172 3.2 32
  173 6.2 62
  174 42.1 421
  175 0.62 6
  187 1.5 15
  188 15.4 154
  189 2.2 22
  202 0.16 2
  204 1.3 13
  205 2.7 27
  230 1.4 14
  280 0.18 2
  281 1.2 12
//