MassBank Record: CA000182



 gamma-Tocotrienol; FAB-EBEB; MS2; m/z: 432.30; [M-H+Na]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 5282349
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 74.5756 0.01 0 74.9710 0.17 2 75.3289 0.01 0 75.9608 0.09 1 76.3137 0.04 0 77.0092 1.85 18 77.3600 0.04 0 77.6990 0.04 0 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 83.0135 0.17 2 83.7313 0.01 0 83.9216 0.01 0 84.9620 0.02 0 85.1039 0.01 0 85.9230 0.06 1 87.0252 0.04 0 87.9419 0.03 0 88.5791 0.02 0 89.0422 0.18 2 89.3752 0.05 0 90.0212 0.20 2 90.3363 0.02 0 90.5886 0.02 0 91.0360 2.70 27 92.0321 0.30 3 93.0445 1.86 19 94.0535 0.32 3 94.4653 0.02 0 95.0519 1.11 11 95.6203 0.01 0 96.0509 0.04 0 97.0162 0.05 0 98.0843 0.01 0 98.9796 0.01 0 100.6880 0.02 0 100.9548 0.08 1 101.4929 0.02 0 102.0157 0.08 1 102.3711 0.03 0 103.0437 0.45 4 104.0480 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 0 109.0361 0.35 3 109.9312 0.04 0 111.0066 0.09 1 111.9369 0.03 0 112.4578 0.01 0 112.9811 0.04 0 113.3706 0.02 0 113.5271 0.02 0 114.1395 0.02 0 114.3185 0.01 0 114.6319 0.01 0 115.0030 0.49 5 115.3060 0.05 0 116.0415 0.24 2 117.0363 0.48 5 117.9787 0.10 1 118.4230 0.01 0 119.0197 0.56 6 120.0061 0.12 1 120.4589 0.01 0 121.0161 1.20 12 121.5188 0.05 0 122.0068 0.79 8 122.4745 0.02 0 123.0136 0.31 3 123.6003 0.01 0 124.0279 0.06 1 125.0131 0.10 1 125.9947 0.02 0 126.1600 0.02 0 126.3394 0.01 0 127.0023 0.21 2 127.3485 0.02 0 128.0066 0.44 4 128.9999 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 0 141.0316 0.17 2 141.3526 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 1 145.0706 0.30 3 145.6541 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 0 154.4658 0.02 0 154.6554 0.03 0 155.0368 0.13 1 155.5572 0.02 0 156.0414 0.07 1 156.6515 0.03 0 157.0500 0.24 2 158.0415 0.12 1 158.4690 0.01 0 159.0702 0.45 4 160.0674 0.17 2 160.4999 0.01 0 161.0941 0.71 7 161.5899 0.01 0 162.0150 0.16 2 162.3140 0.01 0 163.0761 0.20 2 164.0924 0.15 1 164.5747 0.01 0 165.0893 0.17 2 165.4121 0.02 0 166.1079 0.11 1 166.4353 0.03 0 167.0482 0.21 2 167.9124 0.01 0 168.2146 0.02 0 169.0916 0.11 1 169.9789 0.20 2 170.3772 0.03 0 171.0003 1.01 10 172.0033 10.57 106 173.0246 1.12 11 174.0197 0.53 5 174.5961 0.03 0 175.0477 1.00 10 176.0427 0.38 4 177.0528 0.15 1 177.9461 0.10 1 178.1985 0.01 0 179.0789 0.07 1 179.9798 0.04 0 180.2112 0.02 0 181.0398 0.07 1 182.0266 0.06 1 183.0821 0.12 1 183.4740 0.02 0 184.0172 0.10 1 184.4272 0.05 0 184.9582 0.06 1 185.2171 0.03 0 186.0521 0.10 1 187.0457 0.27 3 188.0418 0.24 2 188.4660 0.01 0 189.0542 1.80 18 189.5302 0.01 0 190.0557 0.76 8 190.4522 0.03 0 191.0487 0.64 6 192.0837 0.09 1 193.0629 0.03 0 193.6803 0.02 0 194.1257 0.06 1 195.1688 0.11 1 195.7631 0.02 0 196.0794 0.02 0 197.0422 0.06 1 197.9930 0.26 3 198.2363 0.09 1 198.4696 0.03 0 199.0376 0.22 2 199.6756 0.01 0 200.0770 0.08 1 200.5146 0.03 0 201.0830 0.15 1 201.6200 0.05 0 202.0702 0.25 2 202.5149 0.03 0 203.1221 0.25 2 204.0954 0.12 1 205.0859 0.18 2 206.0384 0.12 1 206.2362 0.09 1 206.9381 0.02 0 207.1201 0.01 0 207.9003 0.04 0 208.1423 0.04 0 209.0516 0.05 0 210.1402 0.07 1 211.0642 0.64 6 212.0710 2.09 21 213.0737 2.18 22 213.5214 0.03 0 214.0393 0.17 2 214.4182 0.03 0 215.1105 0.14 1 216.0734 0.13 1 216.4435 0.01 0 217.1668 0.15 1 217.7408 0.03 0 218.0046 0.03 0 218.2843 0.05 0 218.6252 0.02 0 219.1009 0.05 0 219.9710 0.04 0 221.3502 0.03 0 221.9862 0.06 1 222.2345 0.06 1 222.4159 0.03 0 222.9602 0.03 0 223.1666 0.05 0 224.0287 0.04 0 225.1043 0.18 2 226.0804 0.92 9 227.1192 0.43 4 227.6824 0.01 0 228.1015 0.26 3 228.3105 0.14 1 229.1818 0.11 1 229.9612 0.05 0 230.3317 0.05 0 230.9250 0.04 0 231.1171 0.04 0 232.2955 0.03 0 233.1040 0.03 0 234.0047 0.03 0 235.0987 0.03 0 236.1999 0.01 0 236.5727 0.01 0 236.8591 0.02 0 237.1706 0.06 1 237.5765 0.01 0 238.0768 0.05 0 239.1435 0.16 2 240.0877 0.28 3 240.5883 0.01 0 241.1106 0.30 3 242.0530 0.13 1 242.3045 0.05 0 243.1823 0.10 1 244.0374 0.04 0 244.2436 0.01 0 244.5704 0.01 0 245.0716 0.03 0 245.6605 0.03 0 246.2997 0.01 0 247.0529 0.02 0 247.1827 0.01 0 247.4798 0.01 0 248.0571 0.04 0 248.2632 0.04 0 249.1310 0.01 0 250.1197 0.03 0 251.0311 0.02 0 252.0909 0.07 1 253.1920 0.06 1 254.1805 0.09 1 254.8031 0.02 0 255.1339 0.08 1 255.3597 0.01 0 256.0817 0.03 0 257.0959 0.14 1 257.3127 0.04 0 258.0407 0.02 0 259.0976 0.05 0 260.0394 0.02 0 260.3899 0.01 0 260.7393 0.02 0 260.9277 0.02 0 261.4801 0.02 0 262.1255 0.04 0 263.0391 0.07 1 263.3448 0.02 0 263.9802 0.08 1 264.2666 0.03 0 264.9615 0.03 0 265.2159 0.10 1 266.1632 0.09 1 266.9577 0.06 1 267.2214 0.05 0 268.1724 0.06 1 268.3814 0.02 0 269.1385 0.09 1 270.2384 0.01 0 270.9593 0.05 0 271.1832 0.06 1 272.1932 0.16 2 272.3852 0.06 1 273.1121 0.09 1 273.5681 0.03 0 273.9293 0.07 1 274.0859 0.04 0 274.7318 0.02 0 275.1468 0.04 0 276.1290 0.05 0 277.1023 0.08 1 277.9899 0.08 1 278.2782 0.04 0 279.1923 0.24 2 279.4509 0.03 0 280.1364 0.69 7 281.1481 0.20 2 282.2069 0.15 1 283.2041 1.61 16 284.0468 0.04 0 284.3274 0.02 0 285.1234 0.08 1 286.3284 0.06 1 287.7010 0.01 0 288.2797 0.02 0 289.3444 0.03 0 289.9347 0.01 0 290.1617 0.02 0 290.3669 0.03 0 290.5847 0.01 0 291.0031 0.02 0 291.2599 0.01 0 291.5408 0.01 0 292.1531 0.03 0 292.4180 0.06 1 293.1680 0.11 1 294.1613 5.30 53 295.1662 3.15 31 296.1736 0.94 9 297.1948 0.07 1 297.4794 0.01 0 298.2243 0.06 1 298.9187 0.03 0 299.3410 0.03 0 299.6126 0.02 0 299.9576 0.03 0 300.3278 0.04 0 300.5960 0.04 0 301.1290 0.06 1 302.9873 0.07 1 303.5388 0.01 0 304.2452 0.07 1 305.2694 0.04 0 306.1698 0.06 1 306.3843 0.04 0 306.6550 0.03 0 306.9154 0.02 0 307.2734 0.09 1 308.1695 1.20 12 309.1552 0.29 3 310.2179 0.12 1 311.0237 0.02 0 311.3279 0.01 0 312.0454 0.02 0 312.2348 0.02 0 312.9099 0.03 0 313.1465 0.03 0 314.0341 0.02 0 314.2109 0.02 0 314.6531 0.04 0 315.0068 0.04 0 315.2457 0.01 0 316.2369 0.04 0 316.8492 0.03 0 318.2922 0.03 0 318.6852 0.01 0 319.2804 0.03 0 319.8435 0.02 0 320.1343 0.10 1 320.2688 0.05 0 320.5159 0.02 0 320.9848 0.08 1 321.1883 0.05 0 321.3997 0.03 0 322.1619 0.14 1 323.1032 0.02 0 323.4396 0.02 0 324.0606 0.07 1 324.2558 0.04 0 325.0273 0.04 0 325.4291 0.05 0 326.2134 0.07 1 327.2952 0.04 0 327.8476 0.02 0 328.3552 0.03 0 329.0789 0.03 0 330.1874 0.02 0 330.4368 0.03 0 331.1824 0.03 0 332.2855 0.07 1 332.9382 0.03 0 333.2876 0.04 0 333.7358 0.03 0 334.2036 0.14 1 335.2002 0.07 1 335.5082 0.05 0 336.0811 0.04 0 336.2717 0.03 0 337.1168 0.03 0 337.5291 0.04 0 337.8897 0.01 0 338.4467 0.03 0 339.3322 0.02 0 339.9295 0.02 0 340.1455 0.06 1 340.3730 0.05 0 341.0749 0.02 0 341.3264 0.05 0 343.2625 0.07 1 343.5946 0.01 0 344.0830 0.01 0 344.5910 0.01 0 344.8760 0.03 0 345.0151 0.01 0 345.6817 0.02 0 346.0001 0.07 1 346.2173 0.07 1 346.4369 0.02 0 347.1347 0.12 1 348.2395 1.16 12 349.2559 0.17 2 350.1436 0.12 1 350.5829 0.08 1 350.8773 0.03 0 351.0970 0.05 0 351.4179 0.11 1 351.6663 0.07 1 351.9285 0.05 0 352.2218 0.07 1 352.7325 0.04 0 353.1512 0.01 0 353.6217 0.03 0 354.2303 0.03 0 354.3856 0.02 0 355.1587 0.04 0 356.4485 0.01 0 356.9779 0.03 0 357.3645 0.06 1 357.6994 0.01 0 358.3209 0.04 0 358.5511 0.01 0 359.3245 0.02 0 359.5789 0.04 0 360.0911 0.08 1 360.4284 0.08 1 360.9706 0.11 1 361.2101 0.06 1 361.5013 0.05 0 362.2473 4.33 43 363.2352 2.50 25 364.2147 0.43 4 364.5067 0.09 1 364.9251 0.02 0 365.2792 0.03 0 365.9897 0.04 0 366.4036 0.01 0 366.7416 0.01 0 367.3360 0.03 0 367.7039 0.01 0 368.1616 0.02 0 368.3766 0.04 0 368.8297 0.03 0 370.1913 0.06 1 370.9873 0.03 0 371.5290 0.02 0 372.5769 0.02 0 373.2672 0.03 0 373.5375 0.01 0 374.2405 0.07 1 375.1206 0.03 0 375.2817 0.01 0 376.2379 0.44 4 377.2057 0.38 4 378.1986 0.14 1 379.1538 0.05 0 379.7470 0.02 0 379.9448 0.02 0 380.3069 0.02 0 381.5071 0.03 0 382.2074 0.03 0 382.4546 0.03 0 383.0939 0.04 0 384.2116 0.05 0 384.7717 0.06 1 384.9339 0.02 0 385.4480 0.02 0 385.8919 0.02 0 386.1507 0.02 0 386.6810 0.01 0 387.1595 0.06 1 387.4700 0.04 0 388.2189 0.10 1 389.2117 0.10 1 390.3128 0.21 2 391.1274 0.02 0 391.5808 0.01 0 391.9536 0.01 0 392.4668 0.01 0 393.5371 0.02 0 394.0561 0.02 0 394.3715 0.04 0 396.5308 0.03 0 396.7495 0.03 0 397.3309 0.03 0 397.6095 0.05 0 397.9709 0.07 1 398.5638 0.03 0 398.8563 0.04 0 399.2742 0.08 1 399.6208 0.03 0 399.9662 0.02 0 400.2656 0.06 1 400.5960 0.01 0 400.9991 0.06 1 401.5023 0.05 0 402.2727 0.35 3 402.8693 0.03 0 403.3933 0.08 1 404.2893 0.16 2 404.8088 0.04 0 407.1207 0.04 0 408.1011 0.01 0 408.9080 0.04 0 409.1656 0.02 0 409.4301 0.03 0 409.9604 0.02 0 410.4377 0.02 0 410.9243 0.07 1 411.4143 0.03 0 411.9976 0.05 0 412.3197 0.05 0 412.7465 0.04 0 412.9282 0.02 0 413.1675 0.05 0 413.4103 0.06 1 414.3951 0.74 7 415.3524 0.32 3 416.3040 1.59 16 417.3362 2.49 25 418.2569 0.22 2 418.5930 0.05 0 420.7211 0.01 0 421.6846 0.07 1 421.9896 0.05 0 422.4305 0.07 1 422.9152 0.12 1 423.1109 0.09 1 423.3687 0.11 1 424.7204 0.22 2 432.3015 99.97 999 433.1861 9.95 99 434.1291 2.46 25 435.0456 0.88 9 436.1910 0.52 5 436.9593 0.33 3 437.7782 0.25 2 439.4921 0.25 2 441.1037 0.14 1 441.7790 0.27 3 442.4221 0.20 2 //