ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010640
RECORD_TITLE: LOBOHEDLEOLIDE PRYAZOLINE METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: LOBOHEDLEOLIDE PRYAZOLINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀N₂O₄
CH$EXACT_MASS: 386.22056
CH$SMILES: COC(=O)C(C3)=CCCC(C)=CC([H])(O1)C([H])(CCC(C)=CC3)C(C2)(N=NC2)C(=O)1
CH$IUPAC: InChI=1S/C22H30N2O4/c1-15-6-4-8-17(20(25)27-3)9-5-7-16(2)14-19-18(11-10-15)22(21(26)28-19)12-13-23-24-22/h6,9,14,18-19H,4-5,7-8,10-13H2,1-3H3/b15-6+,16-14+,17-9+/t18-,19+,22?/m1/s1
CH$LINK: INCHIKEY JLXRCOCRQNIQSO-AZZZFUBASA-N

AC$INSTRUMENT: HITACHI RMU-6L
AC$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$SPLASH: splash10-052f-9820000000-36ddde12cc74885c8636
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  40 10.3 103
  41 99.99 999
  42 7.5 75
  43 1.96 20
  45 6.5 65
  51 6.5 65
  52 4.7 47
  53 6.45 65
  54 9.3 93
  55 62.6 626
  56 4.7 47
  57 0.65 7
  59 18.7 187
  65 25.2 252
  66 13.1 131
  67 6.26 63
  68 13.6 136
  69 14 140
  71 6.5 65
  77 3.36 34
  78 10.3 103
  79 51.4 514
  80 14 140
  81 7.66 77
  82 15 150
  83 12.1 121
  84 6.5 65
  85 0.47 5
  91 60.7 607
  92 12.1 121
  93 32.7 327
  94 1.21 12
  95 28 280
  96 7.5 75
  97 5.6 56
  103 0.65 7
  104 5.6 56
  105 42.1 421
  106 9.3 93
  107 2.99 30
  108 7.5 75
  109 13.1 131
  110 4.7 47
  111 0.75 8
  112 5.6 56
  113 3.7 37
  115 6.5 65
  116 0.47 5
  117 15 150
  118 9.3 93
  119 32.7 327
  120 1.21 12
  121 16.8 168
  122 7.5 75
  123 6.5 65
  124 0.47 5
  125 3.7 37
  128 4.7 47
  129 8.4 84
  130 0.37 4
  131 16.8 168
  132 9.3 93
  133 14 140
  134 1.21 12
  135 13.1 131
  136 7.5 75
  137 9.3 93
  138 0.37 4
  139 3.3 33
  143 7.5 75
  144 3.7 37
  145 1.68 17
  146 8.4 84
  147 25.2 252
  148 6.5 65
  149 1.12 11
  150 5.6 56
  151 6.5 65
  152 3.7 37
  153 0.33 3
  157 7.5 75
  158 4.2 42
  159 12.1 121
  160 0.65 7
  161 12.1 121
  162 8.4 84
  163 14.9 149
  164 0.65 7
  165 12.1 121
  166 4.2 42
  169 3.7 37
  171 0.65 7
  172 3.7 37
  173 11.2 112
  174 5.6 56
  175 0.84 8
  176 5.6 56
  177 11.2 112
  178 9.3 93
  179 0.75 8
  180 3.7 37
  181 2.8 28
  183 3.7 37
  185 0.84 8
  186 5.4 54
  187 9.3 93
  188 4.7 47
  189 0.56 6
  190 4.7 47
  191 8.4 84
  192 6.5 65
  193 0.37 4
  197 4.7 47
  198 3.7 37
  199 8.4 84
  200 0.47 5
  201 7.5 75
  202 4.7 47
  203 7.5 75
  204 0.47 5
  205 5.6 56
  206 3.7 37
  207 3.3 33
  211 0.47 5
  212 3.7 37
  213 8.4 84
  214 4.7 47
  215 0.65 7
  216 3.7 37
  217 6.5 65
  218 4.7 47
  219 0.37 4
  225 3.7 37
  226 2.8 28
  227 4.7 47
  229 0.37 4
  230 3.7 37
  231 6.5 65
  241 3.7 37
  243 0.56 6
  244 3.3 33
  245 3.7 37
  246 5.6 56
  247 0.28 3
  253 5.6 56
  254 2.3 23
  255 3.7 37
  257 0.38 4
  265 3.7 37
  269 3.5 35
  270 3.3 33
  279 0.28 3
  280 5.6 56
  281 6.5 65
  282 2.8 28
  283 0.42 4
  284 2.8 28
  285 1.9 19
  291 1.9 19
  293 0.28 3
  297 3.7 37
  298 10.2 102
  299 5.6 56
  300 0.19 2
  308 5.6 56
  309 3.7 37
  310 1.4 14
  311 0.42 4
  312 3.7 37
  313 1.9 19
  326 15.9 159
  327 0.84 8
  328 2.8 28
  329 1 10
  341 4.5 45
  342 0.28 3
  343 2 20
  344 1 10
  358 10.2 102
  359 0.37 4
  360 1 10
  386 2.8 28
  387 1 10
//