ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012125
RECORD_TITLE: METHYL (1S,2R,(4A)R,(8A)R)-1,2,3,5,6,7,8,(8A)-OCTAHYDRO-2-METHYLNAPHTHALEN-4(4A)H-ONE-1-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, INSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL (1S,2R,(4A)R,(8A)R)-1,2,3,5,6,7,8,(8A)-OCTAHYDRO-2-METHYLNAPHTHALEN-4(4A)H-ONE-1-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀O₃
CH$EXACT_MASS: 224.14124
CH$SMILES: COC(=O)C(C(C)1)C([H])(C2)C([H])(CCC2)C(=O)C1
CH$IUPAC: InChI=1S/C13H20O3/c1-8-7-11(14)9-5-3-4-6-10(9)12(8)13(15)16-2/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+/m1/s1
CH$LINK: INCHIKEY MGMNAJYGRQZXQO-BFLSOPEQSA-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$SPLASH: splash10-001r-9100000000-d93ff297b29fb3af3842
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  35 5.3 53
  40 12.18 122
  41 5.37 54
  42 5.11 51
  43 36.87 369
  44 7.29 73
  47 22.7 227
  48 10.26 103
  49 7.39 74
  50 4.74 47
  53 4.01 40
  58 15.25 153
  67 4.45 45
  69 10.1 101
  80 4.7 47
  81 9.69 97
  82 5.05 51
  83 99.99 999
  84 4.58 46
  85 68.18 682
  87 11.43 114
  114 4.96 50
  118 4.7 47
  120 4.39 44
  122 4.55 46
  124 22.82 228
  147 15.12 151
  149 4.29 43
  164 7.2 72
  165 5.3 53
  224 8.55 86
//