ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008159
RECORD_TITLE: PHYLLOQUINONE OXIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: PHYLLOQUINONE OXIDE
CH$NAME: 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE-2,3-OXIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₆O₃
CH$EXACT_MASS: 466.34470
CH$SMILES: c(c1)ccc(C3=O)c(C(C(C32C)(CC([H])=C(CCCC(C)CCCC(C)CCCC(C)C)C)O2)=O)1
CH$IUPAC: InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
CH$LINK: CAS 25486-55-9
CH$LINK: INCHIKEY KUTXFBIHPWIDJQ-LKUDQCMESA-N
CH$LINK: COMPTOX DTXSID80904572

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-052f-9840300000-286e5df43908b562355d
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
  38 1.49 15
  39 8.61 86
  40 1.99 20
  41 37.54 375
  42 9.41 94
  43 99.99 999
  44 3.47 35
  50 2.94 29
  51 3.12 31
  52 1.06 11
  53 5.18 52
  54 1.82 18
  55 35.9 359
  56 8.56 86
  57 41.8 418
  58 1.33 13
  65 1.59 16
  66 1.21 12
  67 11.38 114
  68 6.8 68
  69 21.31 213
  70 4.64 46
  71 20.33 203
  72 1.39 14
  74 1.59 16
  75 1.72 17
  76 5.9 59
  77 10.88 109
  78 1.57 16
  79 3.52 35
  80 1.84 18
  81 12.91 129
  82 5.19 52
  83 11.1 111
  84 1.99 20
  85 5.19 52
  89 1.18 12
  91 2.86 29
  93 2.6 26
  94 1.47 15
  95 19.95 200
  96 3.73 37
  97 7.26 73
  98 1.12 11
  99 1.28 13
  102 2.54 25
  103 9.54 95
  104 5.76 58
  105 10 100
  106 1.02 10
  107 2.65 27
  108 1.57 16
  109 6.15 62
  110 4.29 43
  111 4.81 48
  112 1.95 20
  115 3.61 36
  117 1.08 11
  121 2.57 26
  123 7.68 77
  124 2.83 28
  125 3.87 39
  126 3.56 36
  127 2.11 21
  128 2.78 28
  129 3.77 38
  130 1.35 14
  131 12.83 128
  132 4.83 48
  133 6.43 64
  134 0.97 10
  135 1.97 20
  137 2.69 27
  139 1.71 17
  141 2.75 28
  142 1.38 14
  143 2.92 29
  144 1.82 18
  145 1.73 17
  146 0.98 10
  147 6.4 64
  148 0.98 10
  149 2.06 21
  151 3.3 33
  152 2.78 28
  153 2.7 27
  155 2.67 27
  157 3.08 31
  158 2.13 21
  159 38.61 386
  160 13.92 139
  161 10.58 106
  162 1.79 18
  165 3.92 39
  166 2.56 26
  167 2.26 23
  168 1.35 14
  169 2.12 21
  170 1.21 12
  171 6.01 60
  172 6.47 65
  173 10.86 109
  174 2.48 25
  175 2.66 27
  176 2.26 23
  177 1.49 15
  178 1.09 11
  179 2.38 24
  180 1.51 15
  181 5.12 51
  182 2.51 25
  183 3.94 39
  184 1.89 19
  185 3.85 39
  186 3.95 40
  187 36.69 367
  188 12.5 125
  189 9.25 93
  190 4.02 40
  191 1.26 13
  193 1.98 20
  194 1.77 18
  195 7.77 78
  196 5.37 54
  197 10.54 105
  198 5.52 55
  199 11.97 120
  200 2.91 29
  201 4.84 48
  202 21.27 213
  203 3.73 37
  207 1.13 11
  208 1.74 17
  209 5.54 55
  210 3.05 31
  211 8.02 80
  212 3.44 34
  213 21.75 218
  214 7.35 74
  215 4.71 47
  216 1.23 12
  221 1.02 10
  222 0.97 10
  223 3.06 31
  224 2.34 23
  225 9.87 99
  226 4.2 42
  227 13.15 132
  228 2.86 29
  229 1.51 15
  236 1.2 12
  237 4.17 42
  238 1.95 20
  239 2.9 29
  240 2.38 24
  241 39.88 399
  242 7.98 80
  243 2.9 29
  244 1.11 11
  249 1.46 15
  251 2.39 24
  252 1.22 12
  253 1.5 15
  255 9.07 91
  256 4.73 47
  257 1.05 11
  263 1.01 10
  265 1.48 15
  269 1.86 19
  277 0.96 10
  278 1.67 17
  279 1.14 11
  280 0.95 10
  282 1.2 12
  291 1.27 13
  293 0.87 9
  306 27.61 276
  307 6.91 69
  308 0.98 10
  405 3.31 33
  406 6.06 61
  407 2.17 22
  421 6.59 66
  422 3.77 38
  423 35.81 358
  424 14.95 150
  425 6 60
  426 1.78 18
  438 1.23 12
  446 1.24 12
  448 2.34 23
  449 6.52 65
  451 5.7 57
  452 2.03 20
  465 1.11 11
  466 37.42 374
  467 15.62 156
  468 4.12 41
//