MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006238
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006238
RECORD_TITLE: VITAMIN K1; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: VITAMIN K1
CH$NAME: PHYLLOQUINONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C31H46O2
CH$EXACT_MASS: 450.34978
CH$SMILES: c(c1CC=C(CCCC(CCCC(CCCC(C)C)([H])C)([H])C)C)(=O)c(c2)c(ccc2)c(=O)c(C)1
CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
CH$LINK: CAS
84-80-0
CH$LINK: INCHIKEY
MBWXNTAXLNYFJB-NKFFZRIASA-N
CH$LINK: COMPTOX
DTXSID8023472
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$SPLASH: splash10-0udl-9740400000-e47d11ed7b15a667d611
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
39 3.79 38
40 0.93 9
41 31.55 316
42 5.96 60
43 67.38 674
44 2.04 20
50 0.59 6
51 0.73 7
53 2.64 26
54 0.75 8
55 27.59 276
56 6.05 61
57 37.55 376
58 1.72 17
65 1.01 10
67 3.96 40
68 1.51 15
69 15.52 155
70 2.43 24
71 15.56 156
72 0.77 8
75 0.51 5
76 2.56 26
77 4.23 42
78 0.61 6
79 2.12 21
80 0.74 7
81 5 50
82 1.23 12
83 6.29 63
84 0.87 9
85 4.21 42
89 0.57 6
90 0.17 2
91 2.51 25
92 0.47 5
93 1.72 17
94 1.02 10
95 3.37 34
96 0.72 7
97 4.1 41
98 0.44 4
99 0.57 6
103 0.78 8
104 2.48 25
105 7.08 71
106 0.6 6
107 1.04 10
108 0.38 4
109 2.49 25
110 0.43 4
111 1.82 18
112 0.34 3
113 0.4 4
114 0.31 3
115 3.75 38
116 0.68 7
117 0.46 5
119 0.83 8
121 0.72 7
122 0.21 2
123 1.12 11
124 0.3 3
125 0.57 6
127 1.36 14
128 3.4 34
129 2.76 28
130 0.77 8
131 0.73 7
132 0.31 3
133 3.47 35
134 0.45 5
137 0.51 5
139 0.62 6
141 3.76 38
142 1.12 11
143 0.98 10
144 0.43 4
145 0.57 6
147 1.83 18
151 0.41 4
152 2.06 21
153 1.9 19
154 0.7 7
155 1.11 11
157 3 30
158 2.44 24
159 1.22 12
160 0.58 6
161 0.99 10
165 3.02 30
166 1.29 13
167 1.1 11
168 0.7 7
169 2.18 22
170 0.78 8
171 1.96 20
172 0.59 6
173 1.32 13
174 1.84 18
175 0.41 4
178 2.27 23
179 1.91 19
180 0.63 6
181 4.82 48
182 1.52 15
183 1.47 15
184 0.78 8
185 1.12 11
186 37.39 374
187 23.98 240
188 4.13 41
189 0.69 7
191 0.47 5
192 0.45 5
193 1.43 14
194 0.88 9
195 3.19 32
196 1.88 19
197 12.36 124
198 36.06 361
199 8.75 88
200 4.32 43
201 0.95 10
207 1.27 13
208 1.2 12
209 3.16 32
210 3.31 33
211 8 80
212 3.04 30
213 1.98 20
214 0.5 5
221 1.51 15
222 1.13 11
223 3.35 34
224 7.36 74
225 49.58 496
226 21.03 210
227 7.96 80
228 1.57 16
235 0.58 6
236 0.36 4
237 1.22 12
238 1.45 15
239 5.46 55
240 1.77 18
241 1.35 14
242 1.15 12
252 0.4 4
253 1.33 13
254 0.97 10
267 1.52 15
268 0.73 7
433 0.45 5
435 3.06 31
436 1.07 11
448 0.71 7
449 0.76 8
450 99.99 999
451 34.27 343
452 6.87 69
453 0.99 10
//
system version 2.2.8-SNAPSHOT