MassBank Record: MSBNK-Kyoto_Univ-CA000182
ACCESSION: MSBNK-Kyoto_Univ-CA000182
RECORD_TITLE: gamma-Tocotrienol; FAB-EBEB; MS2; m/z: 432.30; [M-H+Na]*+
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] CA000182.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+NaI
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 432.3015
MS$FOCUSED_ION: PRECURSOR_M/Z 432.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Na]+*
PK$SPLASH: splash10-0089-7311900000-6485e68d5390cbeb95ea
PK$NUM_PEAK: 661
PK$PEAK: m/z int. rel.int.
0.8772 0.01 0
1.1428 0.01 0
1.4600 0.01 0
5.0910 0.01 0
10.5630 0.01 0
11.9868 0.01 0
13.0098 0.03 0
14.0033 0.03 0
14.2709 0.01 0
15.0292 0.10 1
18.1673 0.01 0
19.9332 0.01 0
21.7214 0.01 0
22.4137 0.01 0
22.5659 0.01 0
22.9845 54.06 540
23.4629 0.01 0
23.6263 0.01 0
23.9869 0.01 0
24.3459 0.01 0
25.0280 0.03 0
26.0086 0.21 2
27.0195 0.99 10
28.0158 0.15 1
29.0286 0.51 5
30.0320 0.01 0
34.2546 0.01 0
34.9122 0.01 0
35.9759 0.01 0
36.9972 0.12 1
38.0101 0.31 3
38.5459 0.01 0
39.0044 1.53 15
40.0148 0.24 2
41.0163 2.97 30
42.0212 0.11 1
43.0128 0.71 7
43.7041 0.02 0
44.9797 0.04 0
45.6528 0.01 0
47.9775 0.02 0
48.9986 0.03 0
49.1833 0.01 0
50.0033 0.26 3
50.9822 0.72 7
51.9924 0.34 3
53.0021 1.59 16
54.0101 0.25 2
55.0152 2.09 21
56.0014 0.02 0
56.2617 0.01 0
56.7062 0.01 0
57.0133 0.07 1
58.0475 0.01 0
61.0006 0.05 0
61.9801 0.20 2
62.4189 0.01 0
62.9948 0.40 4
63.9939 0.11 1
65.0013 0.81 8
65.4757 0.02 0
66.0111 0.39 4
66.3190 0.04 0
67.0145 3.10 31
67.4842 0.01 0
68.0182 1.71 17
68.4434 0.01 0
69.0230 12.91 129
70.0152 0.06 1
71.0389 0.03 0
72.0735 0.01 0
72.7267 0.01 0
72.9575 0.02 0
73.3780 0.02 0
73.9828 0.13 1
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75.3289 0.01 0
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76.3137 0.04 0
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77.3600 0.04 0
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78.0092 0.45 4
78.6263 0.04 0
79.0247 2.11 21
80.0174 0.35 3
81.0317 3.29 33
82.0271 0.18 2
82.6134 0.02 0
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83.7313 0.01 0
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84.9620 0.02 0
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93.0445 1.86 19
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94.4653 0.02 0
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100.9548 0.08 1
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102.0157 0.08 1
102.3711 0.03 0
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104.0480 0.13 1
105.0317 1.10 11
105.4435 0.02 0
106.0589 0.13 1
107.0370 1.41 14
108.0153 0.18 2
108.4795 0.01 0
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111.0066 0.09 1
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112.4578 0.01 0
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113.3706 0.02 0
113.5271 0.02 0
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115.3060 0.05 0
116.0415 0.24 2
117.0363 0.48 5
117.9787 0.10 1
118.4230 0.01 0
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120.0061 0.12 1
120.4589 0.01 0
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121.5188 0.05 0
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122.4745 0.02 0
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123.6003 0.01 0
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125.0131 0.10 1
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128.9999 0.24 2
129.9985 0.20 2
131.0078 0.36 4
131.9203 0.09 1
132.1072 0.04 0
133.0141 0.48 5
133.4406 0.01 0
133.9718 0.26 3
135.0327 0.71 7
136.0324 0.14 1
136.4186 0.04 0
137.0559 0.40 4
137.9579 0.08 1
138.1360 0.06 1
138.6136 0.02 0
139.0050 0.09 1
139.5912 0.01 0
139.9807 0.04 0
140.6714 0.02 0
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141.3526 0.03 0
141.6681 0.01 0
142.0484 0.10 1
143.0430 0.29 3
143.3995 0.02 0
144.0438 0.15 1
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145.6541 0.03 0
146.0784 0.12 1
146.6096 0.01 0
147.0672 0.74 7
147.5877 0.01 0
148.0986 0.10 1
148.5512 0.01 0
149.0657 0.29 3
149.5891 0.03 0
150.0312 0.62 6
150.4613 0.02 0
150.6499 0.03 0
151.0471 2.47 25
152.0582 0.22 2
153.0777 0.12 1
153.3395 0.02 0
154.0470 0.04 0
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//