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
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75.0668 0.66 7
75.5943 0.03 0
76.0701 0.70 7
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77.0453 2.12 21
77.7271 0.02 0
78.0505 0.57 6
78.6694 0.01 0
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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
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89.4154 0.02 0
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91.5845 0.01 0
92.0811 0.23 2
92.6804 0.01 0
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96.0924 0.05 0
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97.3747 0.02 0
97.7021 0.01 0
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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
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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
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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
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119.6733 0.01 0
120.0593 0.14 1
121.0671 0.90 9
122.0472 0.52 5
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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
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168.0939 1.41 14
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180.5924 0.04 0
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182.1000 5.42 54
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188.4300 0.03 0
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191.5316 0.08 1
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193.1304 1.41 14
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210.1616 3.83 38
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//
system version 2.2.6-SNAPSHOT