MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008159
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
//