MassBank Record: MSBNK-Kyoto_Univ-CA000179
ACCESSION: MSBNK-Kyoto_Univ-CA000179
RECORD_TITLE: beta-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] CA000179.jpg
CH$NAME: beta-Tocotrienol
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C28H42O2
CH$EXACT_MASS: 410.31848
CH$SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(cc(O)c(C)1)C)(C)CCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)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$LINK: CHEBI
33275
CH$LINK: CHEMSPIDER
4445513
CH$LINK: KEGG
C14154
CH$LINK: PUBCHEM
CID:5282348
CH$LINK: INCHIKEY
FGYKUFVNYVMTAM-WAZJVIJMSA-N
CH$LINK: COMPTOX
DTXSID50883401
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$FOCUSED_ION: BASE_PEAK 416.3717
MS$FOCUSED_ION: PRECURSOR_M/Z 416.33
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Li]+*
PK$SPLASH: splash10-014i-2920600000-6be01534fe21b0049122
PK$NUM_PEAK: 588
PK$PEAK: m/z int. rel.int.
6.0015 0.37 4
6.1391 0.01 0
6.9999 3.97 40
12.7130 0.04 0
13.9792 0.02 0
15.0008 0.06 1
15.3029 0.01 0
18.6053 0.02 0
24.9892 0.09 1
25.9624 0.15 1
26.9851 0.84 8
27.9834 0.12 1
28.9952 0.56 6
29.8978 0.01 0
30.9737 0.02 0
32.9834 0.01 0
33.9295 0.01 0
34.9555 0.11 1
35.9396 0.01 0
36.4351 0.02 0
36.6744 0.01 0
36.9542 0.07 1
37.1670 0.01 0
37.9694 0.16 2
38.9764 1.43 14
39.9899 0.38 4
40.9910 3.55 35
41.9938 0.20 2
42.9981 2.19 22
43.9939 0.02 0
45.0019 0.03 0
46.0072 0.01 0
46.9978 0.04 0
47.2964 0.02 0
47.9752 0.04 0
48.4461 0.01 0
48.9531 0.03 0
49.0824 0.01 0
49.9785 0.31 3
50.9756 0.65 6
51.3057 0.01 0
51.9839 0.31 3
52.5063 0.02 0
52.9879 1.51 15
53.9928 0.20 2
55.0077 2.44 24
56.0142 0.25 2
57.0174 1.45 14
57.9862 0.05 0
58.9874 0.09 1
59.9895 0.04 0
60.2068 0.01 0
60.4177 0.01 0
60.9615 0.03 0
61.9606 0.16 2
62.4914 0.01 0
62.9889 0.36 4
63.5006 0.01 0
63.9894 0.40 4
64.4207 0.01 0
64.9904 0.62 6
65.9898 0.36 4
66.4307 0.03 0
66.9973 1.88 19
68.0021 0.89 9
68.6062 0.01 0
69.0119 6.42 64
70.0198 0.10 1
71.0259 0.61 6
72.0279 0.01 0
72.2615 0.01 0
72.5950 0.01 0
72.9935 0.05 0
73.9753 0.19 2
75.0158 0.31 3
75.5322 0.02 0
76.0107 0.39 4
76.2892 0.01 0
76.9833 1.67 17
77.3070 0.04 0
77.5478 0.02 0
78.0019 0.42 4
78.4346 0.02 0
79.0011 1.15 11
79.6140 0.01 0
79.9966 0.22 2
81.0053 1.46 15
82.0284 0.10 1
83.0096 0.56 6
83.9828 0.02 0
85.0355 0.24 2
86.0239 0.11 1
86.9869 0.06 1
88.0109 0.05 0
88.1649 0.03 0
88.6432 0.02 0
89.0063 0.25 2
89.5372 0.03 0
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90.5568 0.01 0
91.0057 1.73 17
91.5671 0.01 0
92.0056 0.16 2
93.0328 0.85 8
93.6822 0.02 0
94.0404 0.10 1
94.3588 0.01 0
95.0281 0.76 8
95.4928 0.02 0
96.0030 0.07 1
96.3801 0.01 0
97.0392 0.23 2
97.9772 0.08 1
99.0396 0.11 1
99.9879 0.02 0
100.3552 0.01 0
100.7444 0.03 0
100.9788 0.08 1
101.1710 0.02 0
101.6330 0.04 0
102.0209 0.16 2
102.3386 0.05 0
102.9910 0.42 4
103.4086 0.01 0
103.9977 0.14 1
105.0120 0.76 8
106.0299 0.14 1
107.0064 1.23 12
107.9884 0.21 2
109.0322 0.32 3
109.9833 0.01 0
110.9974 0.21 2
111.9791 0.05 0
112.4993 0.02 0
112.9977 0.18 2
113.4460 0.02 0
113.9934 0.20 2
114.4454 0.05 0
115.0018 0.60 6
115.6480 0.02 0
115.9766 0.17 2
117.0084 0.31 3
118.0161 0.08 1
118.4754 0.01 0
119.0026 0.41 4
119.4625 0.01 0
120.0019 0.15 1
120.3659 0.02 0
120.9969 1.19 12
121.9898 0.73 7
122.3005 0.04 0
123.0124 0.46 5
123.6738 0.01 0
123.9840 0.04 0
124.9815 0.16 2
126.0024 0.25 2
126.9977 1.78 18
127.3677 0.03 0
128.0056 4.53 45
128.5692 0.01 0
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129.6374 0.01 0
129.9933 0.41 4
130.3269 0.01 0
130.6178 0.01 0
131.0158 0.42 4
131.5938 0.01 0
132.0328 0.19 2
132.6091 0.04 0
133.0110 0.35 3
134.0116 0.17 2
134.5824 0.02 0
134.9925 1.16 12
135.9603 0.19 2
136.6397 0.02 0
137.0031 0.97 10
137.3764 0.02 0
137.9984 0.41 4
138.4527 0.03 0
139.0041 0.18 2
140.0387 0.33 3
141.0136 1.21 12
141.5327 0.03 0
142.0131 1.39 14
142.6039 0.01 0
143.0155 1.50 15
143.4834 0.03 0
144.0327 2.63 26
145.0387 0.82 8
145.3688 0.02 0
145.6135 0.02 0
146.0455 0.16 2
146.7138 0.04 0
147.0248 0.47 5
147.4996 0.01 0
148.0395 0.42 4
148.6697 0.04 0
149.0332 0.51 5
149.4099 0.03 0
150.0244 5.67 57
151.0390 27.01 270
152.0586 1.28 13
152.5415 0.04 0
153.0600 0.52 5
154.0681 1.07 11
154.5284 0.05 0
155.0399 4.09 41
156.0427 43.37 433
157.0516 11.53 115
157.4725 0.06 1
158.0545 5.03 50
159.0614 0.50 5
160.0285 0.21 2
161.0180 0.67 7
162.0484 0.52 5
163.0522 1.07 11
164.0324 0.78 8
164.5916 0.03 0
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165.6230 0.01 0
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167.0509 0.92 9
167.3572 0.05 0
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175.5967 0.01 0
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181.0425 2.12 21
181.4842 0.03 0
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182.5089 0.04 0
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183.5197 0.01 0
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186.6796 0.02 0
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188.0224 0.29 3
188.4400 0.02 0
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190.0659 0.95 9
191.0677 4.96 50
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194.0835 1.10 11
195.0726 5.65 56
196.0931 6.65 66
197.1006 6.05 60
198.1197 0.37 4
198.4014 0.04 0
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206.1133 0.13 1
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267.2563 12.80 128
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278.1723 3.81 38
279.1823 7.51 75
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//
