MassBank Record: CA000179



 beta-Tocotrienol; FAB-EBEB; MS2; m/z: 416.33; [M-H+Li]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 5282348
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 90.0158 0.15 1 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 0 129.0060 0.57 6 129.6374 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 0 165.0450 0.55 5 165.6230 0.01 0 166.0274 0.19 2 167.0509 0.92 9 167.3572 0.05 0 168.0344 2.11 21 169.0546 0.92 9 170.0513 0.67 7 171.0363 0.32 3 171.5033 0.04 0 172.0471 0.27 3 173.0574 0.44 4 173.6104 0.04 0 174.0231 0.32 3 174.3920 0.04 0 175.0442 1.53 15 175.5967 0.01 0 176.0482 0.84 8 177.0418 1.17 12 178.0490 0.55 5 179.0654 0.30 3 180.0582 0.49 5 181.0425 2.12 21 181.4842 0.03 0 182.0527 5.56 56 182.5089 0.04 0 183.0567 1.94 19 183.5197 0.01 0 184.0721 0.25 2 184.7141 0.02 0 185.0571 0.14 1 185.6144 0.01 0 186.0713 0.20 2 186.6796 0.02 0 187.0770 0.33 3 188.0224 0.29 3 188.4400 0.02 0 189.0555 2.18 22 190.0659 0.95 9 191.0677 4.96 50 191.5367 0.03 0 191.7514 0.02 0 192.1231 0.52 5 193.0827 0.70 7 194.0835 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 0 198.6055 0.01 0 199.1003 0.11 1 199.5297 0.01 0 200.1334 0.06 1 200.3543 0.02 0 201.1080 0.11 1 202.1519 0.08 1 203.1195 0.42 4 203.6162 0.01 0 204.1385 0.16 2 204.6365 0.02 0 205.1312 0.43 4 206.1133 0.13 1 206.3563 0.04 0 207.1385 0.46 5 207.5424 0.01 0 208.1207 0.46 5 208.6680 0.03 0 209.1376 1.42 14 210.1216 2.93 29 211.1348 3.97 40 211.5981 0.09 1 212.1527 0.64 6 213.1621 0.16 2 213.6502 0.04 0 214.0984 0.05 0 214.4710 0.01 0 215.1674 0.11 1 215.9952 0.06 1 216.2111 0.02 0 217.1538 0.07 1 218.1559 0.12 1 218.4309 0.01 0 219.1370 0.14 1 220.1062 0.08 1 220.6834 0.02 0 221.1292 0.10 1 222.0488 0.04 0 223.1326 0.32 3 223.7962 0.04 0 224.1475 0.50 5 224.4799 0.03 0 225.1572 0.58 6 226.1370 0.08 1 226.4093 0.03 0 227.2130 0.06 1 228.1052 0.01 0 228.4499 0.01 0 229.1561 0.03 0 231.1282 0.03 0 232.1118 0.19 2 233.1773 0.10 1 234.1402 0.07 1 235.1358 0.16 2 235.7371 0.03 0 236.1238 0.17 2 237.1590 0.13 1 237.5146 0.04 0 238.1598 0.15 1 239.1374 0.05 0 240.0089 0.02 0 240.2271 0.04 0 241.1223 0.01 0 241.4984 0.01 0 241.9797 0.03 0 242.4767 0.01 0 243.0634 0.02 0 243.3568 0.01 0 243.7016 0.01 0 244.1970 0.05 0 245.1624 0.08 1 245.3962 0.02 0 246.1548 0.12 1 246.7009 0.02 0 247.1620 0.11 1 248.1582 0.06 1 249.1468 0.18 2 250.1367 0.20 2 250.4179 0.04 0 251.2400 0.32 3 252.1363 0.06 1 252.7280 0.01 0 253.1953 0.05 0 253.3869 0.02 0 254.1468 0.02 0 254.4091 0.03 0 254.7578 0.02 0 254.9955 0.06 1 255.2612 0.04 0 255.7904 0.01 0 256.1739 0.04 0 256.3332 0.02 0 256.6393 0.05 0 257.1070 0.03 0 257.3930 0.03 0 257.8829 0.02 0 258.2056 0.07 1 258.5406 0.01 0 259.0819 0.06 1 259.3263 0.03 0 260.1557 0.34 3 261.1512 0.18 2 261.5067 0.07 1 262.1492 0.13 1 262.4699 0.04 0 263.1406 0.51 5 264.1580 1.65 16 264.6427 0.03 0 265.2339 1.08 11 265.7434 0.01 0 266.2585 0.81 8 267.2563 12.80 128 268.2543 0.42 4 268.5822 0.03 0 269.2986 0.14 1 270.2183 0.01 0 271.1101 0.04 0 271.9830 0.01 0 272.2077 0.02 0 273.1628 0.03 0 273.6100 0.03 0 274.1787 0.28 3 274.6261 0.01 0 275.0892 0.04 0 275.2926 0.03 0 275.5062 0.01 0 276.1864 0.07 1 277.1556 0.46 5 278.1723 3.81 38 279.1823 7.51 75 280.1960 1.33 13 281.1748 0.15 1 281.4989 0.02 0 282.2811 0.03 0 283.1388 0.04 0 285.1754 0.02 0 285.4445 0.01 0 286.1573 0.03 0 287.6294 0.01 0 288.1791 0.22 2 289.1706 0.05 0 290.1802 0.06 1 291.0513 0.14 1 291.2756 0.08 1 292.1785 0.64 6 293.1919 0.57 6 294.1627 0.07 1 295.1999 0.02 0 295.5862 0.01 0 299.2723 0.03 0 300.4207 0.02 0 301.1285 0.03 0 301.6312 0.01 0 302.1904 0.34 3 302.8127 0.01 0 303.2693 0.06 1 304.2323 0.09 1 305.1953 0.08 1 305.4153 0.04 0 305.6149 0.03 0 305.9217 0.01 0 306.2815 0.12 1 307.2652 0.02 0 308.1666 0.04 0 309.1731 0.02 0 310.9708 0.01 0 311.1966 0.03 0 312.1741 0.02 0 313.2229 0.02 0 314.2876 0.03 0 315.3005 0.03 0 315.5309 0.04 0 316.3113 0.06 1 316.5768 0.03 0 316.7823 0.04 0 317.1178 0.04 0 317.4183 0.05 0 318.2836 0.13 1 319.2526 0.07 1 320.2804 0.02 0 321.2384 0.02 0 322.0883 0.02 0 322.3149 0.02 0 323.7816 0.01 0 324.0940 0.02 0 324.4401 0.02 0 325.4978 0.01 0 326.2331 0.02 0 326.6967 0.02 0 327.1332 0.10 1 329.0114 0.01 0 329.2900 0.05 0 329.6736 0.04 0 330.2897 0.43 4 330.7780 0.04 0 331.3035 0.31 3 332.2676 1.01 10 333.2409 0.43 4 334.1974 0.10 1 335.0152 0.06 1 335.3367 0.02 0 335.6367 0.02 0 336.0587 0.02 0 337.8549 0.01 0 338.7971 0.01 0 340.2293 0.03 0 341.3863 0.02 0 342.3820 0.02 0 342.7128 0.01 0 343.2897 0.09 1 344.2788 0.19 2 345.2680 0.31 3 346.2674 3.40 34 347.2760 5.00 50 348.2565 0.27 3 348.6609 0.02 0 349.0676 0.04 0 349.8742 0.02 0 350.5385 0.01 0 351.7589 0.02 0 353.0788 0.03 0 353.4370 0.02 0 354.1479 0.04 0 354.4949 0.03 0 355.4840 0.01 0 356.1476 0.06 1 356.3646 0.01 0 356.6959 0.01 0 356.9140 0.01 0 357.3561 0.05 0 357.6399 0.02 0 358.3381 0.29 3 359.3013 0.09 1 360.2816 0.25 2 361.3117 0.80 8 362.2266 0.11 1 362.8253 0.01 0 363.0626 0.02 0 363.6964 0.02 0 364.0364 0.02 0 364.1867 0.01 0 364.5821 0.01 0 365.0284 0.04 0 366.3312 0.03 0 366.8883 0.02 0 367.5754 0.04 0 367.9959 0.02 0 368.1971 0.02 0 368.4163 0.02 0 369.0029 0.01 0 369.8846 0.03 0 370.3943 0.04 0 370.6148 0.03 0 371.2546 0.07 1 371.5248 0.02 0 372.3241 0.28 3 372.7836 0.01 0 373.3447 0.35 3 374.3598 0.09 1 375.1593 0.05 0 376.2672 0.04 0 376.5100 0.05 0 377.8416 0.01 0 379.1620 0.05 0 379.4863 0.02 0 380.3177 0.01 0 380.9153 0.03 0 382.6542 0.02 0 383.0689 0.03 0 383.2576 0.02 0 383.4599 0.02 0 383.7130 0.01 0 384.3278 0.03 0 385.2703 0.05 0 386.3146 0.25 2 387.2166 0.09 1 388.1638 0.07 1 388.4939 0.06 1 389.9127 0.02 0 391.1168 0.01 0 392.1989 0.04 0 392.7473 0.06 1 393.2189 0.04 0 393.6769 0.05 0 394.3871 0.07 1 395.0634 0.05 0 395.6301 0.03 0 396.0180 0.03 0 396.1922 0.01 0 396.5779 0.05 0 397.3177 0.15 1 398.3958 0.59 6 399.3585 0.37 4 399.7714 0.09 1 400.3734 1.55 15 401.3747 2.88 29 402.3453 0.08 1 402.6162 0.03 0 403.1591 0.04 0 403.6862 0.02 0 404.0881 0.06 1 404.6277 0.04 0 405.5523 0.05 0 406.4126 0.10 1 406.8394 0.11 1 407.5191 0.13 1 408.1943 0.17 2 410.3806 0.26 3 415.3967 18.45 184 416.3717 99.97 999 418.0359 2.73 27 418.6042 1.05 10 419.3229 0.46 5 419.8958 0.20 2 420.5783 0.15 1 421.1129 0.17 2 421.9254 0.10 1 422.3221 0.09 1 422.6895 0.07 1 423.4049 0.05 0 //