MassBank Record: MSBNK-Kyoto_Univ-CA000181
ACCESSION: MSBNK-Kyoto_Univ-CA000181
RECORD_TITLE: gamma-Tocotrienol; FAB-EBEB; MS2; m/z: 416.33; [M-H+Li]*+
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] CA000181.jpg
CH$NAME: gamma-Tocotrienol
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C28H42O2
CH$EXACT_MASS: 410.31848
CH$SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(C)c(C)c(O)c1)(C)CCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
CH$LINK: CHEBI
33277
CH$LINK: CHEMSPIDER
4445514
CH$LINK: KEGG
C14155
CH$LINK: PUBCHEM
CID:5282349
CH$LINK: INCHIKEY
OTXNTMVVOOBZCV-WAZJVIJMSA-N
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+LiI
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 416.3594
MS$FOCUSED_ION: PRECURSOR_M/Z 416.33
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Li]+*
PK$SPLASH: splash10-014i-2941700000-b2a0eda215cf7cfec25a
PK$NUM_PEAK: 607
PK$PEAK: m/z int. rel.int.
0.0330 0.01 0
0.2100 0.01 0
0.9883 0.01 0
6.0125 0.77 8
7.0176 9.08 91
7.4019 0.01 0
11.2532 0.01 0
11.5841 0.01 0
12.0189 0.01 0
13.0223 0.01 0
14.0120 0.02 0
15.0378 0.06 1
17.2462 0.01 0
21.0237 0.01 0
22.0131 0.01 0
22.9502 0.01 0
24.0131 0.02 0
25.0264 0.14 1
26.0213 0.18 2
27.0262 1.10 11
28.0238 0.15 1
29.0380 0.69 7
30.9817 0.01 0
32.0055 0.02 0
34.0326 0.02 0
35.0100 0.17 2
36.0155 0.03 0
37.0194 0.15 1
37.5377 0.01 0
38.0229 0.31 3
38.2737 0.01 0
38.6360 0.01 0
39.0252 1.92 19
40.0285 0.46 5
41.0407 4.74 47
42.0538 0.25 2
43.0434 1.51 15
44.0488 0.03 0
45.0296 0.05 0
46.0365 0.11 1
47.0447 0.02 0
47.9970 0.06 1
49.0160 0.10 1
49.2719 0.01 0
50.0179 0.44 4
51.0285 0.73 7
52.0322 0.37 4
53.0379 2.01 20
54.0510 0.32 3
55.0511 2.35 23
56.0574 0.13 1
57.0716 0.57 6
58.0628 0.02 0
59.0178 0.07 1
60.0384 0.05 0
61.0252 0.09 1
61.2358 0.01 0
62.0221 0.14 1
62.3131 0.01 0
63.0225 0.57 6
64.0455 0.58 6
64.4427 0.01 0
65.0346 0.89 9
65.3814 0.01 0
65.5760 0.01 0
66.0433 0.36 4
66.2921 0.04 0
66.5219 0.03 0
67.0485 2.62 26
67.5431 0.01 0
68.0481 1.14 11
69.0643 8.01 80
69.4716 0.02 0
70.0738 0.19 2
71.0853 0.33 3
72.0234 0.03 0
72.4919 0.01 0
73.0629 0.04 0
74.0316 0.24 2
75.0668 0.66 7
75.5943 0.03 0
76.0701 0.70 7
76.5851 0.02 0
77.0453 2.12 21
77.7271 0.02 0
78.0505 0.57 6
78.6694 0.01 0
79.0632 1.82 18
79.4235 0.02 0
80.0673 0.28 3
81.0626 1.93 19
82.0672 0.15 1
83.0680 0.29 3
84.0457 0.06 1
85.0940 0.18 2
86.0900 0.24 2
86.5579 0.02 0
87.0536 0.06 1
87.4249 0.02 0
88.0757 0.09 1
89.0256 0.23 2
89.4154 0.02 0
89.6185 0.01 0
90.0483 0.13 1
90.2751 0.03 0
90.5344 0.01 0
91.0730 2.58 26
91.5845 0.01 0
92.0811 0.23 2
92.6804 0.01 0
93.0819 1.20 12
94.0649 0.18 2
95.1029 0.76 8
96.0924 0.05 0
96.3667 0.01 0
97.1020 0.21 2
97.3747 0.02 0
97.7021 0.01 0
98.0637 0.05 0
99.0757 0.10 1
100.0816 0.05 0
101.0396 0.08 1
101.4860 0.01 0
102.0579 0.11 1
102.5733 0.01 0
103.0611 0.43 4
104.0564 0.19 2
105.0520 0.87 9
106.0875 0.19 2
106.6766 0.01 0
107.0620 1.06 11
108.0753 0.12 1
108.5104 0.01 0
109.0596 0.28 3
109.4064 0.02 0
110.0838 0.04 0
111.0529 0.18 2
112.0356 0.29 3
113.0353 0.62 6
113.4973 0.01 0
114.0415 0.35 3
114.4199 0.03 0
115.0499 0.79 8
115.4192 0.01 0
116.0605 0.28 3
116.3671 0.02 0
116.6179 0.02 0
117.0691 0.46 5
117.4467 0.02 0
118.0398 0.13 1
118.5139 0.02 0
119.0548 0.44 4
119.6733 0.01 0
120.0593 0.14 1
121.0671 0.90 9
122.0472 0.52 5
123.0708 0.29 3
124.0032 0.05 0
125.0362 0.10 1
125.3374 0.01 0
125.6548 0.01 0
126.0425 0.27 3
127.0509 2.22 22
128.0592 5.52 55
129.0599 0.72 7
130.0700 0.43 4
130.6487 0.02 0
131.0693 0.46 5
132.0910 0.11 1
132.5357 0.01 0
133.0749 0.41 4
133.4363 0.03 0
134.0768 0.17 2
135.0700 0.85 8
136.0672 0.10 1
136.5940 0.01 0
137.0813 0.65 6
138.0662 0.26 3
138.4129 0.03 0
138.5777 0.01 0
139.0658 0.31 3
139.4398 0.02 0
139.6521 0.02 0
140.0597 0.58 6
141.0728 1.26 13
142.0629 1.26 13
143.0688 1.71 17
144.0755 3.27 33
145.0852 0.70 7
146.0966 0.09 1
146.6947 0.02 0
147.1207 0.41 4
147.5241 0.04 0
148.0740 0.12 1
149.0864 0.35 3
150.0964 2.51 25
150.6331 0.06 1
151.0972 12.24 122
152.0965 0.68 7
152.6099 0.02 0
153.1055 0.84 8
154.1015 2.02 20
155.0894 4.70 47
156.0964 54.65 546
157.1040 19.35 193
158.1068 7.04 70
159.1157 0.48 5
159.7483 0.02 0
160.0783 0.15 1
160.3790 0.03 0
160.6514 0.04 0
161.0971 0.59 6
161.5712 0.01 0
162.0728 0.19 2
163.0949 0.46 5
163.4933 0.02 0
164.0783 0.43 4
165.0918 0.62 6
166.0981 0.27 3
166.6753 0.01 0
167.1051 1.21 12
168.0939 1.41 14
169.0800 0.85 8
170.1028 1.45 14
170.4390 0.06 1
171.0997 0.46 5
172.0852 0.41 4
173.0963 0.69 7
173.4781 0.09 1
174.0860 0.28 3
175.0916 1.14 11
175.5660 0.02 0
176.0823 0.42 4
177.0910 0.59 6
177.5120 0.01 0
178.1168 0.64 6
179.1144 0.54 5
180.0937 0.53 5
180.5924 0.04 0
181.0955 3.28 33
182.1000 5.42 54
183.1005 3.15 31
184.1048 0.38 4
184.6264 0.01 0
185.0908 0.38 4
186.1102 0.26 3
186.4314 0.08 1
187.1180 0.73 7
188.0843 0.26 3
188.4300 0.03 0
189.0995 1.59 16
189.5426 0.08 1
190.1063 0.63 6
191.1081 2.77 28
191.5316 0.08 1
192.1301 1.07 11
193.1304 1.41 14
194.1100 1.57 16
195.1145 10.24 102
196.1248 9.14 91
197.1355 10.72 107
198.1333 0.93 9
199.1404 0.26 3
199.5763 0.01 0
200.1933 0.09 1
200.6461 0.04 0
201.1566 0.21 2
201.7229 0.02 0
202.1382 0.19 2
202.5046 0.03 0
203.1689 0.39 4
204.1477 0.15 1
204.4511 0.03 0
205.1736 0.49 5
205.7906 0.03 0
206.1979 0.36 4
206.5142 0.05 0
207.1447 0.53 5
208.1541 0.78 8
208.5950 0.10 1
209.1526 3.35 33
210.1616 3.83 38
211.1675 7.79 78
212.1693 1.42 14
213.1647 0.09 1
214.0069 0.04 0
215.1965 0.14 1
216.1829 0.12 1
217.2007 0.18 2
218.1944 0.13 1
219.1460 0.19 2
219.6776 0.01 0
220.2171 0.09 1
220.6653 0.01 0
221.1603 0.28 3
222.1362 0.25 2
222.5812 0.01 0
223.1736 0.74 7
224.1980 0.82 8
225.1937 1.34 13
225.7608 0.02 0
226.1751 0.15 1
226.5291 0.03 0
227.2439 0.14 1
227.9667 0.04 0
228.2870 0.04 0
228.6730 0.01 0
229.1852 0.12 1
229.6438 0.01 0
230.0958 0.02 0
230.7823 0.02 0
231.2322 0.16 2
231.5638 0.02 0
232.2473 0.16 2
232.6906 0.01 0
233.2681 0.19 2
233.5116 0.03 0
234.1395 0.09 1
235.2123 0.33 3
235.6124 0.02 0
236.1736 0.30 3
237.1943 0.27 3
238.2098 0.28 3
239.2445 0.13 1
240.1172 0.03 0
241.2542 0.04 0
242.1184 0.08 1
243.1765 0.04 0
244.2453 0.05 0
244.6067 0.02 0
245.2401 0.13 1
246.0761 0.09 1
246.3190 0.04 0
246.4992 0.03 0
247.1855 0.13 1
248.2347 0.12 1
249.2359 0.39 4
250.2497 0.26 3
250.7349 0.01 0
251.2772 0.66 7
252.1985 0.11 1
253.1916 0.11 1
254.1637 0.03 0
254.3835 0.03 0
255.2055 0.06 1
255.7147 0.01 0
256.1847 0.05 0
256.5358 0.04 0
257.2292 0.05 0
257.7944 0.05 0
258.2493 0.04 0
258.6550 0.05 0
258.8107 0.01 0
259.2501 0.10 1
260.1748 0.18 2
261.2219 0.39 4
262.2422 0.25 2
263.2225 1.17 12
264.2332 2.69 27
265.2676 2.37 24
266.2832 1.22 12
267.3012 25.38 254
268.2869 0.30 3
269.2581 0.35 3
270.1633 0.05 0
270.4654 0.05 0
271.1652 0.03 0
271.4292 0.02 0
271.9830 0.03 0
272.3189 0.02 0
273.0482 0.04 0
273.3920 0.01 0
274.2282 0.07 1
275.1768 0.09 1
275.5793 0.04 0
276.2145 0.16 2
276.4776 0.05 0
277.2355 1.38 14
278.2218 8.81 88
279.2273 17.38 174
280.2241 2.00 20
281.1602 0.13 1
281.6238 0.01 0
282.2203 0.04 0
283.1714 0.06 1
283.7253 0.01 0
284.0810 0.04 0
284.2791 0.01 0
285.0526 0.02 0
286.0199 0.02 0
286.2474 0.02 0
286.4648 0.01 0
286.6855 0.01 0
287.1124 0.04 0
288.2704 0.11 1
289.1356 0.04 0
289.3576 0.07 1
290.2140 0.09 1
291.2474 0.25 2
292.2303 1.54 15
293.2472 1.37 14
294.2315 0.11 1
294.6408 0.04 0
294.8675 0.01 0
295.2639 0.04 0
295.7920 0.01 0
296.1004 0.04 0
296.4596 0.02 0
297.2141 0.02 0
299.2763 0.01 0
299.6356 0.02 0
300.0321 0.05 0
300.3543 0.02 0
300.5752 0.01 0
301.3154 0.04 0
302.2901 0.23 2
303.2188 0.09 1
304.2039 0.17 2
304.5804 0.02 0
304.8757 0.01 0
305.3526 0.14 1
306.2771 0.23 2
307.0507 0.03 0
307.3247 0.02 0
307.6258 0.01 0
308.3487 0.05 0
309.2601 0.01 0
309.4992 0.02 0
310.1140 0.02 0
310.6927 0.02 0
311.0876 0.01 0
311.5412 0.04 0
311.9203 0.01 0
313.2610 0.04 0
313.4607 0.04 0
313.9901 0.02 0
314.4449 0.02 0
315.2419 0.08 1
316.2963 0.09 1
316.5018 0.05 0
316.7739 0.03 0
317.2221 0.16 2
317.5518 0.08 1
318.3039 0.24 2
318.7132 0.01 0
319.2905 0.12 1
319.6344 0.02 0
319.8396 0.01 0
320.3369 0.10 1
320.7452 0.01 0
321.1366 0.03 0
321.3463 0.04 0
322.4585 0.03 0
322.8793 0.01 0
323.2448 0.02 0
323.7570 0.02 0
324.1259 0.02 0
324.3347 0.03 0
325.2385 0.02 0
326.1807 0.03 0
326.7281 0.04 0
326.9211 0.01 0
327.3929 0.04 0
327.9448 0.04 0
328.2315 0.11 1
328.5397 0.04 0
328.8456 0.02 0
329.3559 0.13 1
330.3268 0.28 3
331.3014 0.55 5
332.3063 1.38 14
332.7056 0.16 2
333.2899 1.14 11
334.2498 0.32 3
334.9696 0.07 1
335.5970 0.15 1
336.2773 0.10 1
336.5132 0.04 0
336.9194 0.05 0
337.1801 0.04 0
337.5356 0.03 0
337.7444 0.01 0
338.1112 0.02 0
339.1067 0.05 0
339.4261 0.02 0
340.3066 0.03 0
341.2888 0.03 0
341.8589 0.01 0
342.2507 0.05 0
342.7927 0.03 0
343.4318 0.04 0
343.5832 0.02 0
344.2472 0.25 2
345.3032 0.96 10
346.3141 6.36 64
347.3070 10.71 107
348.3159 0.47 5
349.0051 0.08 1
349.3339 0.06 1
349.5972 0.02 0
349.8559 0.02 0
350.3497 0.01 0
350.7125 0.06 1
351.0481 0.01 0
351.2956 0.03 0
351.6663 0.01 0
352.1037 0.02 0
352.7592 0.02 0
353.2543 0.03 0
353.5233 0.01 0
354.1451 0.02 0
354.6323 0.04 0
356.3372 0.01 0
357.2655 0.08 1
357.6986 0.04 0
358.3944 0.16 2
359.2591 0.18 2
359.6723 0.05 0
360.3227 0.48 5
361.3377 2.05 20
361.9080 0.05 0
362.3337 0.09 1
362.5753 0.04 0
363.3467 0.05 0
364.1090 0.04 0
364.5089 0.01 0
364.9584 0.05 0
365.3560 0.02 0
365.8090 0.03 0
366.2800 0.04 0
366.7827 0.03 0
367.3521 0.05 0
367.6052 0.02 0
367.9803 0.02 0
368.4684 0.03 0
368.7746 0.01 0
369.3825 0.02 0
369.7305 0.02 0
370.0153 0.03 0
370.3622 0.05 0
371.3069 0.11 1
372.3500 0.22 2
373.2813 0.30 3
374.3617 0.27 3
375.1531 0.09 1
375.5133 0.03 0
375.7978 0.02 0
376.2574 0.03 0
376.8028 0.04 0
377.8654 0.02 0
378.3239 0.01 0
378.7903 0.02 0
379.2217 0.04 0
379.3550 0.02 0
379.9966 0.02 0
380.7432 0.05 0
381.4367 0.02 0
381.7440 0.02 0
382.3416 0.07 1
382.5856 0.04 0
383.4555 0.07 1
383.8622 0.04 0
384.2125 0.07 1
384.4509 0.03 0
384.7537 0.04 0
385.3503 0.19 2
385.6678 0.07 1
386.3425 0.64 6
387.3607 0.29 3
388.3530 0.22 2
389.0447 0.06 1
389.3917 0.08 1
390.5695 0.01 0
390.9946 0.02 0
391.6604 0.02 0
392.5897 0.02 0
393.1833 0.04 0
393.7961 0.04 0
394.6306 0.06 1
395.1745 0.03 0
395.6438 0.10 1
395.8869 0.07 1
396.4150 0.07 1
397.4883 0.23 2
398.4315 1.02 10
399.4088 0.74 7
400.3839 3.23 32
401.3817 10.14 101
401.9156 0.16 2
402.3397 0.22 2
402.8310 0.03 0
403.3110 0.03 0
403.6577 0.03 0
403.9909 0.03 0
404.2936 0.04 0
404.8482 0.05 0
405.6299 0.09 1
406.1778 0.14 1
406.6319 0.12 1
415.4449 51.19 512
416.3594 99.97 999
418.3502 3.73 37
419.5012 0.93 9
420.2971 0.50 5
421.0412 0.28 3
422.8222 0.18 2
423.8558 0.15 1
//
