ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010840
RECORD_TITLE: KETOEMBLIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: KETOEMBLIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: COC(=O)C(=C2)CCC(=O)C(C)(C1)OC(=O)C(CCC(C(C)C)=C2)=CC1
CH$IUPAC: InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8-,17-10+
CH$LINK: INCHIKEY SSRWHVBVQPAITB-DLGMIZISSA-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$SPLASH: splash10-001u-9210000000-32f91c6148b0e34effc4
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  41 25.3 253
  42 3.4 34
  43 38.9 389
  44 0.13 1
  45 2.4 24
  47 36.5 365
  48 17.3 173
  49 1.62 16
  50 5 50
  51 2.4 24
  52 1.6 16
  53 0.78 8
  54 1.5 15
  55 9.8 98
  57 2.5 25
  58 0.17 2
  59 5.6 56
  65 4.9 49
  66 2.4 24
  67 0.88 9
  68 1.9 19
  69 10.5 105
  70 1.7 17
  71 0.28 3
  72 1.2 12
  77 10.7 107
  78 2.9 29
  79 1.01 10
  80 1.6 16
  81 5.5 55
  82 4.3 43
  83 99.99 999
  84 11.5 115
  85 66.6 666
  86 6.5 65
  87 0.89 9
  91 15.1 151
  92 2.9 29
  93 5.7 57
  94 0.16 2
  95 5.8 58
  96 1.2 12
  97 1.9 19
  103 0.22 2
  104 1.3 13
  105 7.2 72
  106 2.3 23
  107 0.43 4
  108 1.7 17
  109 3 30
  110 2.7 27
  111 0.22 2
  115 2.8 28
  116 1.2 12
  117 3.3 33
  118 0.26 3
  119 6.6 66
  120 2.4 24
  121 4.2 42
  122 0.16 2
  123 2 20
  124 1.3 13
  125 1.2 12
  127 0.13 1
  128 2 20
  129 2.9 29
  130 1.1 11
  131 0.31 3
  132 1.2 12
  133 3.3 33
  134 2.4 24
  135 0.31 3
  136 1.3 13
  137 3.4 34
  138 1.5 15
  141 0.2 2
  143 2.3 23
  145 2.9 29
  146 1.2 12
  147 0.38 4
  148 3.3 33
  149 4 40
  150 1.2 12
  151 0.23 2
  152 5.8 58
  153 1.2 12
  155 1.5 15
  157 0.19 2
  159 2.6 26
  160 1.6 16
  161 2.8 28
  162 0.15 2
  163 1.6 16
  165 1.8 18
  166 1.3 13
  169 0.13 1
  171 2.5 25
  172 1.3 13
  173 2.3 23
  175 0.16 2
  177 1.3 13
  179 1.7 17
  185 1.7 17
  186 0.12 1
  187 2.8 28
  188 1.4 14
  189 3.5 35
  190 0.17 2
  191 1.2 12
  192 1.6 16
  197 1.5 15
  199 0.29 3
  200 1.5 15
  201 2.5 25
  202 1.5 15
  203 0.14 1
  207 1.1 11
  211 1.3 13
  213 1.6 16
  214 0.13 1
  215 3 30
  216 1.3 13
  217 1.5 15
  219 0.11 1
  227 1.3 13
  228 1 10
  229 2.4 24
  230 0.2 2
  231 2 20
  239 1.7 17
  241 1.5 15
  242 0.22 2
  243 3 30
  244 1.6 16
  249 1.2 12
  255 0.11 1
  257 2.1 21
  258 1.2 12
  267 1.8 18
  268 0.07 1
  275 1.7 17
  282 1.3 13
  283 1.3 13
  284 0.13 1
  285 1.8 18
  289 3.2 32
  290 0.7 7
  300 0.14 1
  301 0.9 9
  313 0.9 9
  314 0.6 6
  315 0.04 0
  317 3.5 35
  318 0.7 7
  319 0.2 2
  328 1.21 12
  329 3.9 39
  330 0.9 9
  332 0.3 3
  360 0.31 3
  361 0.5 5
//