MassBank Record: CA000178



 alpha-Tocotrienol; EI-EBEB; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000178
RECORD_TITLE: alpha-Tocotrienol; EI-EBEB; MS; POS
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] CA000178.jpg

CH$NAME: alpha-Tocotrienol CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C29H44O2 CH$EXACT_MASS: 424.33413 CH$SMILES: O(C(CCC=C(C)CCC=C(C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1 CH$IUPAC: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+ CH$LINK: CHEBI 297750 CH$LINK: CHEMSPIDER 5021019 CH$LINK: PUBCHEM 6538275
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: EI-EBEB AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION EI
MS$FOCUSED_ION: BASE_PEAK 446.3496
PK$SPLASH: splash10-0002-4101900000-9c18cbdddff57e0652fe PK$NUM_PEAK: 472 PK$PEAK: m/z int. rel.int. 13.0235 0.02 0 14.0048 0.03 0 15.0323 0.14 1 16.0063 0.01 0 19.8844 0.01 0 23.0020 30.17 301 24.3413 0.02 0 25.0555 0.02 0 26.0106 0.09 1 27.0339 0.52 5 28.0383 0.08 1 29.0467 0.32 3 37.0359 0.02 0 38.0510 0.02 0 39.0229 0.25 2 40.0148 0.03 0 41.0303 0.70 7 42.0247 0.03 0 43.0111 0.15 1 48.0395 0.01 0 48.9343 0.02 0 50.0131 0.06 1 51.0004 0.26 3 52.0207 0.12 1 53.0228 0.62 6 54.0346 0.09 1 55.0275 0.77 8 56.0348 0.04 0 57.0921 0.01 0 59.7476 0.01 0 60.9925 0.03 0 61.9771 0.06 1 63.0323 0.13 1 63.5304 0.02 0 63.7574 0.02 0 64.0110 0.08 1 64.1782 0.02 0 64.7355 0.01 0 65.0371 0.40 4 66.0483 0.19 2 66.3245 0.01 0 66.7089 0.01 0 67.0475 1.44 14 68.0282 1.00 10 69.0462 7.00 70 69.5699 0.01 0 70.0757 0.03 0 71.0177 0.01 0 72.9892 0.02 0 74.0022 0.06 1 75.0044 0.09 1 75.3049 0.01 0 75.9596 0.05 0 76.3942 0.01 0 77.0422 1.00 10 77.6520 0.03 0 78.0354 0.26 3 78.6393 0.03 0 79.0502 1.16 12 80.0291 0.24 2 80.5419 0.01 0 81.0585 1.78 18 82.0539 0.15 1 83.0430 0.15 1 84.1291 0.02 0 85.0072 0.01 0 85.9866 0.03 0 87.0286 0.05 0 88.0480 0.03 0 89.0635 0.12 1 89.5423 0.02 0 90.0030 0.05 0 90.2962 0.02 0 91.0720 1.87 19 92.0895 0.19 2 93.0673 1.07 11 93.5530 0.01 0 94.0513 0.16 2 95.0854 0.73 7 95.9362 0.01 0 96.3197 0.02 0 97.0245 0.03 0 97.9435 0.02 0 99.1096 0.01 0 99.7379 0.01 0 101.0617 0.02 0 101.7693 0.02 0 102.0601 0.10 1 102.4944 0.02 0 103.0690 0.21 2 104.0550 0.09 1 105.0747 0.69 7 106.0479 0.10 1 107.0796 0.89 9 108.0388 0.06 1 108.3256 0.02 0 109.0789 0.19 2 109.8611 0.01 0 110.1025 0.04 0 111.0320 0.01 0 112.1112 0.02 0 113.0126 0.03 0 114.0032 0.01 0 114.6751 0.03 0 115.0662 0.29 3 116.0026 0.12 1 116.4554 0.02 0 117.0263 0.18 2 117.5794 0.02 0 117.9888 0.06 1 118.1930 0.01 0 119.0603 0.36 4 119.6613 0.01 0 120.0683 0.11 1 120.5073 0.02 0 121.0592 0.76 8 122.0444 0.20 2 123.0581 0.11 1 123.5807 0.01 0 124.2304 0.01 0 125.0224 0.03 0 126.0667 0.01 0 127.0831 0.05 0 127.4192 0.01 0 128.0343 0.12 1 128.5062 0.01 0 129.0748 0.19 2 130.0141 0.05 0 130.2292 0.02 0 131.0544 0.14 1 132.0058 0.06 1 132.4968 0.02 0 133.0711 0.24 2 134.0717 0.08 1 135.0697 0.57 6 135.6788 0.01 0 136.0651 0.56 6 137.0845 0.26 3 137.4157 0.02 0 137.6103 0.01 0 138.0667 0.10 1 139.0647 0.05 0 139.5612 0.02 0 140.1205 0.01 0 141.0877 0.10 1 141.7512 0.01 0 142.0836 0.05 0 142.3964 0.01 0 143.1060 0.07 1 144.0488 0.04 0 145.0867 0.22 2 145.4946 0.01 0 146.1126 0.06 1 146.5885 0.01 0 147.0763 0.34 3 147.6705 0.02 0 148.0220 0.07 1 149.0911 0.37 4 150.0581 0.08 1 150.5542 0.01 0 151.0609 0.04 0 152.0504 0.07 1 152.2683 0.02 0 153.1378 0.03 0 154.0161 0.01 0 154.6650 0.01 0 155.1098 0.07 1 156.1342 0.07 1 156.7512 0.02 0 157.1119 0.24 2 158.1546 0.15 1 158.4559 0.01 0 159.1195 0.25 2 160.0381 0.09 1 160.2446 0.05 0 161.1122 0.34 3 162.1024 0.12 1 162.4984 0.01 0 163.0791 0.07 1 163.2872 0.03 0 164.0658 0.53 5 165.0872 1.27 13 165.5758 0.01 0 166.0633 0.09 1 167.0895 0.06 1 168.1434 0.03 0 169.0906 0.03 0 170.0371 0.07 1 171.0597 0.23 2 172.0698 0.12 1 173.0900 0.24 2 174.1061 0.19 2 175.1037 0.80 8 176.0900 0.19 2 176.4856 0.02 0 177.1266 0.04 0 177.5201 0.02 0 178.0452 0.08 1 178.3345 0.02 0 179.0567 0.06 1 179.9691 0.01 0 181.0136 0.05 0 181.9768 0.02 0 182.2655 0.01 0 182.4710 0.01 0 183.1115 0.07 1 183.4812 0.01 0 184.0138 0.11 1 185.0461 0.55 5 185.4792 0.02 0 186.0539 4.70 47 187.0670 0.98 10 187.6648 0.04 0 188.0531 0.49 5 189.0910 0.68 7 189.5344 0.02 0 190.1150 0.28 3 190.6790 0.02 0 191.1036 0.12 1 191.9973 0.01 0 195.0351 0.01 0 195.5955 0.01 0 197.1007 0.03 0 198.1700 0.05 0 199.1118 0.04 0 200.0491 0.05 0 201.1209 0.16 2 202.1189 0.21 2 203.1268 1.34 13 203.7838 0.02 0 204.1484 0.45 4 205.1403 0.32 3 205.7570 0.02 0 206.0570 0.06 1 207.1012 0.02 0 207.8108 0.04 0 208.1171 0.02 0 209.1249 0.03 0 210.0862 0.01 0 211.0964 0.05 0 212.1045 0.38 4 213.1346 0.16 2 214.1229 0.06 1 215.1429 0.10 1 216.1824 0.11 1 217.2019 0.15 1 218.1471 0.12 1 219.1106 0.04 0 220.0938 0.05 0 220.2490 0.02 0 222.1067 0.05 0 223.0823 0.02 0 224.1486 0.07 1 225.1333 0.38 4 226.1182 1.26 13 227.1529 0.85 8 228.1554 0.11 1 229.0906 0.07 1 229.2945 0.02 0 229.5166 0.02 0 229.7375 0.02 0 230.2264 0.02 0 230.7190 0.01 0 231.1766 0.03 0 231.4036 0.03 0 232.1911 0.05 0 232.4556 0.01 0 233.2349 0.01 0 233.4753 0.01 0 236.2384 0.02 0 236.6767 0.01 0 237.2418 0.02 0 238.0812 0.04 0 239.1479 0.09 1 240.1787 0.47 5 241.1602 0.33 3 241.3270 0.15 1 242.1661 0.09 1 243.2376 0.05 0 243.4880 0.05 0 245.1806 0.02 0 248.2011 0.02 0 251.2357 0.04 0 252.1934 0.05 0 253.2289 0.04 0 254.1786 0.13 1 255.1262 0.10 1 256.1320 0.06 1 256.8339 0.02 0 257.1818 0.01 0 258.2646 0.05 0 259.1548 0.01 0 261.2098 0.01 0 261.5800 0.01 0 263.2367 0.02 0 263.8049 0.01 0 264.2019 0.02 0 265.1042 0.04 0 266.1277 0.05 0 266.3266 0.02 0 267.2122 0.01 0 268.1306 0.04 0 269.1815 0.02 0 269.3890 0.02 0 270.1719 0.01 0 271.2766 0.05 0 271.4284 0.02 0 271.8498 0.02 0 275.2533 0.02 0 278.0718 0.03 0 278.8135 0.01 0 279.1078 0.02 0 280.1718 0.07 1 281.1546 0.10 1 282.1327 0.01 0 282.3870 0.03 0 282.6936 0.04 0 283.2570 0.84 8 284.1637 0.04 0 284.7516 0.04 0 285.2494 0.06 1 286.3257 0.04 0 288.3216 0.02 0 288.7808 0.01 0 291.3052 0.03 0 292.2180 0.01 0 292.7128 0.02 0 293.2272 0.04 0 294.2305 0.48 5 295.1938 0.07 1 296.1120 0.06 1 297.0573 0.01 0 303.4401 0.02 0 304.2494 0.01 0 304.6139 0.01 0 305.1027 0.01 0 305.7001 0.01 0 306.3086 0.05 0 306.6439 0.01 0 307.1780 0.11 1 307.5304 0.04 0 308.2244 2.92 29 309.2344 2.21 22 310.2091 0.62 6 310.8777 0.03 0 311.4219 0.01 0 312.3360 0.01 0 313.6126 0.01 0 314.7247 0.01 0 318.1682 0.02 0 320.3451 0.01 0 321.1405 0.02 0 321.4594 0.01 0 322.2574 0.73 7 323.2278 0.13 1 323.4417 0.04 0 324.2264 0.06 1 325.2093 0.03 0 327.3790 0.01 0 331.5800 0.01 0 333.4565 0.01 0 334.3582 0.05 0 336.2892 0.06 1 336.5532 0.02 0 339.2084 0.06 1 347.0692 0.01 0 348.2121 0.12 1 348.4015 0.06 1 349.0555 0.04 0 349.3502 0.01 0 350.2964 0.04 0 351.6464 0.02 0 353.7058 0.04 0 354.4348 0.05 0 354.7394 0.02 0 359.7046 0.01 0 360.0840 0.01 0 360.2602 0.01 0 360.6103 0.01 0 361.2762 0.05 0 361.4206 0.02 0 362.2983 0.84 8 362.7647 0.03 0 363.2985 0.10 1 363.6205 0.02 0 364.1102 0.06 1 364.4335 0.05 0 364.9955 0.01 0 365.6102 0.01 0 368.1830 0.03 0 369.6002 0.01 0 370.0368 0.02 0 370.2092 0.01 0 371.7037 0.01 0 372.0242 0.01 0 372.3214 0.02 0 373.1691 0.01 0 374.2260 0.01 0 374.5356 0.04 0 375.2342 0.11 1 375.8006 0.02 0 376.3145 2.93 29 377.2984 1.40 14 378.3508 0.24 2 379.2296 0.01 0 379.6114 0.01 0 380.2051 0.01 0 381.3178 0.01 0 382.2494 0.03 0 383.2234 0.02 0 384.3595 0.01 0 386.0203 0.01 0 388.2343 0.02 0 390.3226 0.29 3 391.2807 0.40 4 392.2290 0.09 1 392.9290 0.03 0 393.4650 0.01 0 394.0843 0.04 0 399.1229 0.03 0 400.3865 0.01 0 401.1947 0.02 0 401.9638 0.03 0 402.2969 0.16 2 402.6239 0.02 0 403.3428 0.08 1 404.3153 0.08 1 405.4214 0.01 0 406.2385 0.05 0 408.4597 0.03 0 410.0502 0.02 0 410.5747 0.01 0 412.0355 0.02 0 412.4939 0.03 0 413.2648 0.03 0 414.1406 0.03 0 415.0302 0.02 0 415.7473 0.02 0 416.3298 0.28 3 416.6027 0.07 1 417.3908 0.03 0 418.4703 0.01 0 420.2403 0.02 0 422.5515 0.02 0 423.4269 0.01 0 425.4669 0.02 0 425.9592 0.03 0 426.3596 0.03 0 426.8127 0.02 0 427.3797 0.01 0 427.8758 0.02 0 428.2848 0.05 0 429.3884 0.12 1 429.7730 0.04 0 430.3499 1.48 15 431.3813 1.51 15 432.4018 0.10 1 435.2039 0.01 0 435.5764 0.01 0 436.5370 0.01 0 436.9464 0.02 0 437.3986 0.04 0 437.7307 0.05 0 438.1559 0.05 0 438.7176 0.08 1 446.3496 99.97 999 447.3312 4.84 48 448.0155 1.72 17 448.9641 0.68 7 449.6644 0.41 4 451.0771 0.23 2 452.7875 0.14 1 //