ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012127
RECORD_TITLE: O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE; 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$NAME: O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₂N₂O₄S
CH$EXACT_MASS: 350.13003
CH$SMILES: COC(=O)C(C(C)1)C(C2OC(=S)n(c3)cnc3)C(CCC2)C(=O)C1
CH$IUPAC: InChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3
CH$LINK: INCHIKEY GVLJXHPXDBXDJW-UHFFFAOYSA-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$SPLASH: splash10-0229-8940000000-f924079ef8ad3b30109f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  27 4.82 48
  29 3.56 36
  39 6.51 65
  40 6.74 67
  41 21.12 211
  42 3.17 32
  43 4.45 45
  53 7.7 77
  55 13.35 134
  59 7.71 77
  60 5.25 53
  65 4.06 41
  67 15.51 155
  68 15.69 157
  69 49.78 498
  77 10.69 107
  79 20.7 207
  80 4.72 47
  81 25.63 256
  82 3.97 40
  84 5.85 59
  91 14.38 144
  92 3.02 30
  93 18.88 189
  94 3.72 37
  95 6.33 63
  97 3.13 31
  105 6.06 61
  107 10.21 102
  109 3.22 32
  111 5.81 58
  115 5.32 53
  119 7.67 77
  120 3.49 35
  121 44.55 446
  122 9.97 100
  129 14.88 149
  131 3.11 31
  133 3.8 38
  135 23.39 234
  136 3.25 33
  145 20.8 208
  146 3.24 32
  147 5.67 57
  149 3.21 32
  162 9.18 92
  163 99.99 999
  164 14.9 149
  191 13.22 132
  195 3.28 33
  222 63.53 635
  223 89.13 891
  224 14.86 149
  319 3.35 34
//