MassBank Record: MSBNK-Kyoto_Univ-CA000170
ACCESSION: MSBNK-Kyoto_Univ-CA000170
RECORD_TITLE: alpha-Tocomonoenol; EI-EBEB; MS; POS
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000170.jpg
CH$NAME: alpha-Tocomonoenol
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C29H48O2
CH$EXACT_MASS: 428.36543
CH$SMILES: O(C(CCCC(C)CCCC(C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1
CH$IUPAC: InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,21-22,30H,9-11,13-19H2,1-8H3
CH$LINK: CHEMSPIDER
8518018
CH$LINK: PUBCHEM 10342559
CH$LINK: INCHIKEY
ZYCUYLKDCYFZAS-UHFFFAOYSA-N
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: EI-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
MS$FOCUSED_ION: BASE_PEAK 428.5503
PK$SPLASH: splash10-00or-2910500000-11fc5ed5e361bd7e6d79
PK$NUM_PEAK: 411
PK$PEAK: m/z int. rel.int.
13.3863 0.01 0
13.9871 0.01 0
15.0013 0.04 0
24.9866 0.02 0
25.9894 0.10 1
26.9934 0.78 8
28.0018 0.16 2
29.0046 0.83 8
29.9828 0.01 0
30.9896 0.02 0
36.9845 0.06 1
37.1477 0.01 0
37.9855 0.18 2
38.9950 1.82 18
40.0025 0.34 3
41.0079 4.99 50
42.0142 0.36 4
43.0090 3.27 33
44.0259 0.01 0
44.9990 0.02 0
48.9893 0.02 0
49.9917 0.27 3
51.0011 0.71 7
51.5342 0.01 0
52.0100 0.38 4
53.0127 1.66 17
54.0248 0.42 4
55.0303 6.28 63
56.0393 0.57 6
57.0489 1.36 14
58.0015 0.02 0
59.0084 0.01 0
59.9772 0.01 0
61.0057 0.03 0
62.0067 0.09 1
63.0123 0.33 3
63.4381 0.01 0
64.0156 0.11 1
65.0204 0.78 8
66.0151 0.34 3
66.3997 0.02 0
67.0246 2.19 22
67.6498 0.01 0
68.0374 0.61 6
69.0464 9.77 98
70.0488 0.16 2
71.0580 0.41 4
72.0347 0.01 0
72.5220 0.01 0
73.0012 0.01 0
73.9970 0.08 1
75.0173 0.08 1
75.4827 0.01 0
76.0194 0.08 1
77.0240 1.40 14
77.4338 0.01 0
78.0302 0.34 3
79.0389 1.10 11
80.0429 0.15 1
81.0493 1.74 17
82.0458 0.35 3
82.5525 0.01 0
83.0568 1.56 16
83.6244 0.01 0
84.0638 0.02 0
84.5606 0.01 0
85.0842 0.12 1
86.0243 0.02 0
87.0029 0.03 0
88.0498 0.03 0
88.4775 0.01 0
89.0460 0.15 1
89.4304 0.01 0
90.0585 0.06 1
91.0564 2.36 24
91.6504 0.01 0
92.0604 0.18 2
92.5790 0.01 0
93.0692 0.82 8
94.0665 0.14 1
94.5445 0.01 0
95.0830 1.30 13
96.0484 0.07 1
97.0975 0.55 5
98.0296 0.01 0
99.0623 0.04 0
100.0578 0.01 0
101.0396 0.03 0
101.5493 0.01 0
102.0468 0.10 1
102.5385 0.04 0
103.0609 0.41 4
103.4254 0.01 0
104.0617 0.14 1
104.3670 0.01 0
105.0682 0.82 8
106.0687 0.10 1
107.0654 1.01 10
108.0445 0.13 1
108.5276 0.02 0
109.0787 0.88 9
109.5710 0.01 0
110.0699 0.07 1
111.0708 0.22 2
112.1048 0.01 0
112.7316 0.01 0
113.0606 0.03 0
114.0620 0.02 0
115.0477 0.70 7
116.0559 0.16 2
116.5204 0.02 0
117.0534 0.48 5
118.0511 0.12 1
119.0606 0.60 6
119.6037 0.01 0
120.0551 0.14 1
121.0529 3.38 34
122.0582 0.64 6
123.0699 0.47 5
123.5896 0.01 0
124.0462 0.04 0
124.2665 0.01 0
125.0450 0.30 3
126.0440 0.03 0
127.0559 0.18 2
128.0569 0.44 4
129.0492 0.26 3
129.6068 0.01 0
130.0781 0.07 1
130.5745 0.01 0
131.0560 0.41 4
131.6081 0.01 0
132.0467 0.14 1
133.0633 0.48 5
133.7118 0.01 0
134.0775 0.20 2
135.0763 2.44 24
136.0847 2.26 23
136.5740 0.04 0
137.0841 1.01 10
137.5891 0.02 0
138.0659 0.28 3
139.0811 0.13 1
139.5542 0.01 0
140.0863 0.02 0
140.6067 0.01 0
141.0836 0.18 2
142.1002 0.12 1
143.1013 0.15 1
143.6108 0.02 0
144.1118 0.18 2
145.0958 0.58 6
146.1002 0.26 3
147.1010 0.62 6
148.1046 0.33 3
149.1156 2.91 29
149.5890 0.02 0
150.1010 0.47 5
150.6351 0.04 0
151.1057 3.32 33
152.1122 1.05 10
153.1039 0.12 1
154.1377 0.03 0
155.1147 0.08 1
156.0681 0.04 0
156.6655 0.01 0
157.1344 0.18 2
158.0747 0.17 2
159.1269 0.89 9
160.1389 0.26 3
161.1163 1.21 12
162.1131 1.45 14
163.1170 2.03 20
164.1149 23.71 237
165.1200 83.00 829
166.1201 0.68 7
166.6869 0.02 0
167.1187 0.07 1
167.4221 0.01 0
168.0889 0.02 0
169.1040 0.05 0
170.1141 0.03 0
170.4114 0.01 0
171.1237 0.20 2
171.6309 0.01 0
172.1260 0.28 3
173.1333 0.48 5
174.1189 0.44 4
175.1150 2.21 22
176.1182 2.12 21
177.1231 3.48 35
178.1273 0.96 10
178.6675 0.01 0
179.1399 0.45 4
179.4686 0.02 0
180.0637 0.02 0
180.3558 0.01 0
181.1062 0.04 0
182.1458 0.03 0
183.1447 0.04 0
184.1540 0.02 0
184.4801 0.01 0
185.1426 0.20 2
186.1327 0.24 2
187.1512 0.57 6
188.1422 0.72 7
189.1403 4.03 40
190.1456 1.89 19
191.1490 2.26 23
191.6442 0.01 0
192.1372 0.07 1
193.1875 0.04 0
194.2382 0.01 0
195.1188 0.02 0
196.0569 0.01 0
197.2088 0.02 0
198.1712 0.03 0
199.1689 0.12 1
200.1591 0.09 1
201.1913 0.43 4
201.5130 0.02 0
202.1913 0.51 5
203.1950 5.79 58
204.2024 1.45 14
205.2125 11.03 110
206.1947 0.09 1
206.5203 0.01 0
207.2021 0.03 0
207.4557 0.01 0
209.1594 0.01 0
210.1252 0.01 0
211.2139 0.02 0
211.8575 0.01 0
212.2401 0.02 0
212.7318 0.01 0
213.2113 0.05 0
214.2133 0.05 0
215.2022 0.39 4
216.2026 0.15 1
217.2101 0.67 7
217.6992 0.01 0
218.2201 0.37 4
219.2203 0.39 4
219.6072 0.01 0
220.2276 0.11 1
221.2160 0.01 0
223.2581 0.01 0
224.1616 0.01 0
224.7365 0.01 0
225.2121 0.01 0
226.2359 0.01 0
227.1820 0.02 0
228.1848 0.01 0
228.5840 0.01 0
229.2287 0.17 2
230.2016 0.04 0
231.2291 0.21 2
232.2297 0.22 2
233.2192 0.13 1
233.5634 0.01 0
234.2147 0.02 0
237.1165 0.01 0
240.2371 0.01 0
241.2287 0.02 0
242.2409 0.01 0
243.2023 0.07 1
244.2525 0.01 0
245.2462 0.12 1
246.2662 0.48 5
247.2624 0.15 1
248.2056 0.02 0
249.3658 0.01 0
252.9370 0.01 0
253.8700 0.01 0
255.2705 0.01 0
257.2457 0.03 0
258.2603 0.02 0
259.3150 0.05 0
260.2960 0.17 2
261.3341 0.05 0
261.7465 0.01 0
262.3815 0.01 0
263.4143 0.01 0
265.1430 0.01 0
271.2736 0.03 0
272.2866 0.01 0
273.2929 0.03 0
274.2892 0.90 9
274.8677 0.01 0
275.3301 0.06 1
276.3427 0.02 0
283.2570 0.01 0
283.6584 0.01 0
284.3690 0.01 0
285.2943 0.01 0
286.3257 0.01 0
287.3482 0.06 1
288.3093 0.74 7
288.7693 0.01 0
289.3401 0.04 0
290.2387 0.02 0
294.3072 0.01 0
297.2648 0.01 0
299.3165 0.02 0
300.2755 0.03 0
301.3387 0.03 0
302.3438 0.90 9
302.9777 0.01 0
303.3684 0.02 0
303.7385 0.01 0
304.3543 0.03 0
310.9886 0.01 0
313.3700 0.01 0
314.3424 0.04 0
314.6559 0.01 0
315.3847 0.02 0
316.3780 1.01 10
316.8942 0.01 0
317.3909 0.04 0
318.3661 0.05 0
327.3964 0.01 0
328.3735 0.03 0
329.3863 0.03 0
330.4095 0.11 1
330.7723 0.01 0
331.4374 0.02 0
332.4723 0.01 0
333.4615 0.01 0
337.1416 0.01 0
339.3688 0.01 0
341.3870 0.02 0
342.4415 0.05 0
343.3598 0.05 0
344.4203 1.54 15
345.3972 0.01 0
346.0249 0.01 0
346.4361 0.04 0
346.7889 0.01 0
348.0251 0.01 0
348.6140 0.01 0
353.4743 0.01 0
355.3430 0.03 0
356.4575 0.06 1
357.4436 0.05 0
358.4574 2.61 26
359.4289 0.05 0
360.4818 0.05 0
361.1885 0.01 0
361.6302 0.01 0
362.8855 0.01 0
364.4938 0.01 0
367.4032 0.01 0
368.5586 0.01 0
369.3832 0.02 0
369.6237 0.01 0
369.8058 0.01 0
370.4770 0.06 1
371.5309 0.05 0
372.4794 0.68 7
373.4624 0.05 0
373.8943 0.01 0
374.5085 0.03 0
374.9851 0.01 0
376.1505 0.01 0
376.9777 0.01 0
378.4760 0.01 0
379.3534 0.01 0
380.7580 0.01 0
381.1429 0.01 0
381.4936 0.02 0
381.7708 0.01 0
383.5653 0.01 0
384.4557 0.07 1
385.4998 0.04 0
386.4764 0.06 1
387.5666 0.01 0
388.5421 0.01 0
390.1037 0.01 0
393.4991 0.01 0
393.8593 0.01 0
395.4272 0.01 0
396.4400 0.01 0
397.5115 0.05 0
397.9394 0.01 0
398.5131 0.07 1
399.5158 0.07 1
400.5256 0.02 0
402.6566 0.01 0
405.6982 0.01 0
406.0782 0.01 0
406.6246 0.01 0
407.0285 0.01 0
407.4063 0.02 0
407.9376 0.01 0
408.2799 0.01 0
408.8455 0.01 0
409.5967 0.02 0
410.5895 0.06 1
411.5480 0.29 3
412.5455 0.74 7
413.5511 0.57 6
414.5499 0.03 0
414.8798 0.01 0
415.2979 0.01 0
415.8638 0.01 0
416.6428 0.02 0
428.5503 99.97 999
430.0833 0.87 9
431.2193 0.28 3
432.4979 0.12 1
433.2083 0.06 1
//
system version 2.2.6-SNAPSHOT