ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010352
RECORD_TITLE: ETHYL 3-((E)-5-ETHOXYCARBONYL-4-PENTENYL)-6,6-ETHYLENDIOXY-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-ONE-4-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 3-((E)-5-ETHOXYCARBONYL-4-PENTENYL)-6,6-ETHYLENDIOXY-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-ONE-4-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄O₇
CH$EXACT_MASS: 422.23045
CH$SMILES: CCOC(=O)C=CCCCC(C1)C(C(=O)OCC)C(C2)C(CCC(O3)(OCC3)2)C(=O)1
CH$IUPAC: InChI=1S/C23H34O7/c1-3-27-20(25)9-7-5-6-8-16-14-19(24)17-10-11-23(29-12-13-30-23)15-18(17)21(16)22(26)28-4-2/h7,9,16-18,21H,3-6,8,10-15H2,1-2H3/b9-7+
CH$LINK: INCHIKEY OUIQUNJXRQNGLD-VQHVLOKHSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0002-9100000000-604aee24da5b7e2b0511
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39 2 20
  40 2.42 24
  41 5.91 59
  42 6.33 63
  43 23.36 234
  44 10.23 102
  45 4.54 45
  53 2.65 27
  55 12.52 125
  57 4.5 45
  61 3.42 34
  67 4.27 43
  69 2.33 23
  70 2.95 30
  71 2.43 24
  73 4.73 47
  77 2.94 29
  79 3.94 39
  81 5.28 53
  86 30.84 308
  87 18.61 186
  88 2.34 23
  91 3.09 31
  93 3.37 34
  95 3.65 37
  99 99.99 999
  100 9.66 97
  107 2.44 24
  112 4.21 42
  113 2.24 22
  121 2.62 26
  123 2.04 20
  125 4.69 47
  139 3.88 39
  140 9.98 100
  141 3.19 32
  163 2.03 20
  167 4.72 47
  181 2.04 20
  182 2.93 29
  209 3.25 33
  283 2.52 25
  291 5.56 56
  331 4.24 42
  337 8.69 87
  338 2.1 21
  377 6.39 64
  422 4.86 49
//