ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002449
RECORD_TITLE: ETHYL (6S)-7-BENZYLOXY-6-METHYL-3-OXO-HEPTANOATE; 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$NAME: ETHYL (6S)-7-BENZYLOXY-6-METHYL-3-OXO-HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₄O₄
CH$EXACT_MASS: 292.16746
CH$SMILES: CCOC(=O)CC(=O)CCC([H])(C)COCc(c1)cccc1
CH$IUPAC: InChI=1S/C17H24O4/c1-3-21-17(19)11-16(18)10-9-14(2)12-20-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m0/s1
CH$LINK: INCHIKEY LEEPODDEDSUGBS-AWEZNQCLSA-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$SPLASH: splash10-001i-0900000000-33a2879d974ec92e7638
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  45 1.4 14
  69 1.9 19
  80 1.5 15
  83 0.47 5
  85 1.3 13
  88 1.4 14
  91 15.9 159
  92 1.12 11
  94 2.9 29
  95 1.7 17
  96 2.5 25
  97 0.5 5
  98 3 30
  105 1.9 19
  106 1.4 14
  107 0.62 6
  108 5 50
  109 1.4 14
  110 1.2 12
  111 0.75 8
  112 4.7 47
  113 3.1 31
  114 2.1 21
  115 0.62 6
  122 3.4 34
  125 6.2 62
  129 2.1 21
  130 6.92 69
  131 7.5 75
  132 3.4 34
  133 3.2 32
  138 0.15 2
  139 9.3 93
  140 9.7 97
  141 1.7 17
  143 3.27 33
  144 2.9 29
  155 13.7 137
  156 1.1 11
  157 0.35 4
  158 1.7 17
  159 1.8 18
  166 3.3 33
  167 1.09 11
  168 18.7 187
  169 1.3 13
  171 10.9 109
  172 0.11 1
  183 99.99 999
  184 59.6 596
  185 24 240
  186 0.47 5
  187 3.7 37
  188 1.1 11
  201 14.3 143
  233 0.15 2
  246 2.7 27
  247 2.3 23
  274 2 20
  292 0.2 2
  293 1.4 14
//