MassBank Record: MSBNK-Kyoto_Univ-CA000180
ACCESSION: MSBNK-Kyoto_Univ-CA000180
RECORD_TITLE: beta-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] CA000180.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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+NaI
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 432.3362
MS$FOCUSED_ION: PRECURSOR_M/Z 432.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Na]+*
PK$SPLASH: splash10-001i-3100900000-082d6bba90b0ef9410bf
PK$NUM_PEAK: 468
PK$PEAK: m/z int. rel.int.
0.3433 0.04 0
0.4564 0.01 0
0.8532 0.01 0
1.8455 0.01 0
3.7462 0.01 0
4.6475 0.01 0
8.8822 0.01 0
9.3692 0.01 0
10.2946 0.02 0
11.9843 0.01 0
12.1334 0.05 0
13.9959 0.01 0
14.3059 0.01 0
15.0024 0.02 0
15.2823 0.01 0
16.2419 0.02 0
17.6976 0.01 0
22.9559 22.62 226
24.2593 0.01 0
24.9625 0.01 0
25.9749 0.06 1
26.9888 0.33 3
27.9821 0.05 0
28.9981 0.21 2
35.7510 0.01 0
35.9427 0.01 0
36.7659 0.01 0
36.9575 0.04 0
37.9690 0.08 1
38.9764 0.71 7
39.9707 0.17 2
40.9859 1.63 16
41.6050 0.01 0
42.0023 0.04 0
42.3589 0.01 0
42.9863 0.27 3
45.9673 0.01 0
46.9478 0.01 0
48.3213 0.03 0
48.9766 0.01 0
49.9634 0.11 1
50.9588 0.34 3
51.9730 0.16 2
52.9801 0.75 7
53.3878 0.01 0
53.9883 0.10 1
54.9918 0.86 9
55.5956 0.01 0
56.0156 0.04 0
57.0120 0.04 0
60.2605 0.01 0
60.9508 0.02 0
61.9632 0.05 0
62.9736 0.13 1
63.2907 0.01 0
63.5379 0.01 0
63.9654 0.09 1
64.9829 0.32 3
65.9835 0.14 1
66.1319 0.07 1
66.4242 0.01 0
66.9854 1.18 12
67.5504 0.01 0
67.9934 1.01 10
68.6179 0.01 0
69.0056 5.82 58
70.0277 0.03 0
70.9673 0.02 0
72.9857 0.01 0
73.9659 0.04 0
74.9646 0.05 0
75.9440 0.08 1
76.3157 0.01 0
76.9649 0.92 9
77.2383 0.03 0
77.4187 0.01 0
77.9784 0.25 2
78.5489 0.02 0
78.9954 0.79 8
79.7345 0.02 0
79.9836 0.15 1
80.6830 0.01 0
80.9983 1.33 13
81.7076 0.02 0
82.0236 0.09 1
83.0034 0.08 1
84.9511 0.01 0
87.0318 0.02 0
88.0251 0.01 0
88.9867 0.05 0
90.0006 0.05 0
90.2395 0.01 0
90.9979 1.05 10
92.0042 0.12 1
93.0052 0.71 7
93.9913 0.10 1
94.1718 0.04 0
94.5805 0.01 0
95.0290 0.47 5
95.9729 0.09 1
97.0297 0.03 0
98.9378 0.01 0
100.9831 0.01 0
102.0253 0.04 0
102.9957 0.19 2
103.9769 0.07 1
104.9964 0.46 5
106.0363 0.07 1
106.9985 0.64 6
107.5636 0.02 0
107.9652 0.08 1
109.0200 0.13 1
109.5484 0.01 0
110.0200 0.04 0
110.9927 0.04 0
111.9135 0.02 0
113.0365 0.01 0
113.4473 0.01 0
113.7849 0.01 0
113.9852 0.01 0
114.9627 0.18 2
115.3265 0.01 0
115.9681 0.10 1
116.9853 0.09 1
117.9674 0.04 0
118.9913 0.27 3
119.4951 0.01 0
119.9970 0.06 1
120.9953 0.52 5
121.9915 0.31 3
123.0145 0.16 2
123.4354 0.01 0
124.0052 0.01 0
125.0325 0.01 0
125.8400 0.01 0
126.4439 0.01 0
126.9736 0.09 1
127.5523 0.01 0
127.9808 0.16 2
129.0107 0.10 1
129.9732 0.08 1
130.4266 0.01 0
130.9757 0.14 1
131.9596 0.07 1
133.0248 0.28 3
133.9659 0.14 1
134.9992 0.42 4
135.9953 0.08 1
137.0294 0.11 1
137.4769 0.01 0
138.0448 0.01 0
138.4347 0.01 0
139.0150 0.02 0
140.0692 0.05 0
140.5255 0.01 0
141.0389 0.04 0
142.0192 0.02 0
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144.0051 0.02 0
144.9811 0.11 1
146.0139 0.08 1
147.0122 0.26 3
148.0245 0.05 0
149.0419 0.08 1
150.0028 0.30 3
151.0238 0.86 9
152.0169 0.08 1
153.0206 0.03 0
153.6990 0.01 0
154.0780 0.01 0
154.5750 0.01 0
155.0336 0.04 0
155.3125 0.02 0
156.0803 0.02 0
157.0394 0.07 1
157.5639 0.01 0
158.0190 0.08 1
158.3715 0.02 0
159.0280 0.14 1
159.5609 0.01 0
160.0088 0.09 1
161.0311 0.43 4
161.5713 0.01 0
162.0120 0.23 2
162.9913 0.12 1
163.9767 0.10 1
165.0026 0.09 1
166.0268 0.08 1
167.0317 0.09 1
168.0705 0.01 0
168.4973 0.01 0
169.0176 0.10 1
169.9596 0.06 1
170.5182 0.01 0
170.9856 0.31 3
171.9765 4.31 43
172.9913 0.32 3
173.5887 0.02 0
173.9922 0.38 4
175.0282 0.50 5
176.0122 0.21 2
176.4787 0.01 0
176.9789 0.08 1
178.0667 0.03 0
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432.3362 99.97 999
433.0457 3.33 33
433.7953 1.07 11
435.0612 0.25 2
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//
