MassBank Record: CA000177



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

ACCESSION: CA000177
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] CA000177.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$FOCUSED_ION: BASE_PEAK 430.4216
PK$SPLASH: splash10-0089-2851900000-fabd884d2a9f2ba803af PK$NUM_PEAK: 602 PK$PEAK: m/z int. rel.int. 2.4471 0.01 0 5.2814 0.01 0 5.4024 0.01 0 6.0204 0.89 9 6.2511 0.02 0 6.2961 0.01 0 7.0216 9.86 99 13.0091 0.01 0 14.0247 0.02 0 15.0342 0.09 1 17.4535 0.01 0 23.9932 0.02 0 25.0277 0.07 1 26.0204 0.06 1 27.0246 0.52 5 28.0225 0.10 1 29.0455 0.15 1 30.0475 0.01 0 35.0197 0.04 0 35.9804 0.02 0 37.0251 0.05 0 38.0069 0.10 1 39.0223 0.28 3 40.0173 0.02 0 41.0333 0.47 5 42.0530 0.04 0 43.0439 0.11 1 44.0727 0.01 0 44.9604 0.01 0 47.8927 0.01 0 49.0034 0.04 0 50.0244 0.07 1 51.0068 0.30 3 52.0317 0.13 1 52.5557 0.02 0 53.0256 0.75 7 54.0288 0.07 1 55.0291 0.68 7 56.0320 0.04 0 57.0429 0.07 1 58.0109 0.01 0 59.0142 0.02 0 60.0450 0.03 0 61.0141 0.02 0 62.0413 0.13 1 63.0118 0.36 4 63.5257 0.01 0 64.0260 0.27 3 64.3440 0.01 0 65.0196 0.58 6 65.7133 0.01 0 66.0379 0.21 2 66.3289 0.02 0 67.0449 1.25 12 67.3583 0.02 0 68.0386 0.55 5 68.3412 0.01 0 69.0442 4.29 43 70.0439 0.09 1 71.0378 0.13 1 72.0305 0.03 0 73.0380 0.05 0 74.0362 0.16 2 75.0302 0.50 5 75.2293 0.06 1 76.0547 0.48 5 76.3502 0.01 0 77.0399 1.09 11 77.5023 0.02 0 77.6165 0.01 0 78.0345 0.29 3 78.3566 0.02 0 78.5202 0.01 0 79.0476 1.08 11 80.0521 0.15 1 81.0509 1.07 11 82.0408 0.09 1 83.0593 0.09 1 84.0750 0.02 0 85.0826 0.16 2 86.0353 0.06 1 86.2855 0.04 0 87.1248 0.04 0 88.0454 0.04 0 88.1898 0.02 0 88.5904 0.01 0 89.0529 0.14 1 89.3464 0.02 0 90.0777 0.07 1 90.3090 0.01 0 90.6495 0.03 0 91.0736 1.67 17 91.6176 0.01 0 92.0641 0.22 2 93.0843 0.59 6 93.5414 0.02 0 94.0836 0.16 2 95.0888 0.44 4 96.0469 0.03 0 97.0721 0.09 1 98.0187 0.08 1 98.1761 0.04 0 98.3867 0.01 0 99.0649 0.13 1 100.1159 0.18 2 101.0515 0.02 0 101.3504 0.01 0 102.0492 0.07 1 103.0756 0.33 3 103.7237 0.03 0 104.0627 0.08 1 104.5940 0.01 0 105.0816 0.76 8 106.0704 0.10 1 106.5242 0.02 0 107.0764 0.59 6 108.1123 0.06 1 109.0820 0.20 2 109.5620 0.01 0 110.0137 0.03 0 110.5240 0.01 0 111.0187 0.07 1 112.0153 0.06 1 112.3358 0.02 0 113.0749 0.06 1 113.5457 0.01 0 113.7891 0.03 0 114.0092 0.09 1 114.1922 0.03 0 114.6476 0.01 0 115.0565 0.41 4 115.4335 0.01 0 116.0496 0.17 2 117.0449 0.37 4 118.0509 0.05 0 119.0603 0.31 3 120.0365 0.06 1 120.3675 0.01 0 121.0813 0.51 5 122.0629 0.11 1 123.0541 0.09 1 123.4442 0.01 0 124.0216 0.02 0 125.0224 0.08 1 126.0348 0.21 2 127.0537 0.85 8 128.0520 0.59 6 128.5245 0.01 0 129.0556 0.44 4 129.6497 0.01 0 130.0644 0.16 2 131.0753 0.21 2 131.5340 0.03 0 131.7032 0.02 0 132.0536 0.12 1 132.3020 0.02 0 133.0913 0.23 2 134.0767 0.06 1 134.5203 0.01 0 135.0804 0.36 4 136.0773 0.36 4 136.4411 0.03 0 136.6578 0.01 0 137.0664 0.24 2 138.0923 0.13 1 139.0688 0.17 2 140.0800 0.24 2 140.4187 0.02 0 141.0910 2.80 28 142.1126 10.40 104 143.0879 0.61 6 144.0847 0.38 4 145.0955 0.31 3 146.1257 0.13 1 147.0875 0.15 1 148.0995 0.08 1 149.0979 0.26 3 150.0331 0.02 0 150.3853 0.01 0 151.1077 0.23 2 151.5847 0.02 0 152.1016 0.22 2 152.5524 0.07 1 153.1237 0.35 3 153.6841 0.01 0 154.1233 0.64 6 155.1004 2.16 22 156.0988 2.35 23 156.5537 0.01 0 157.1034 1.57 16 157.6214 0.03 0 158.1152 2.58 26 159.1277 0.51 5 159.7358 0.01 0 160.1188 0.15 1 161.1447 0.24 2 162.1082 0.10 1 163.0878 0.07 1 163.3587 0.03 0 164.0934 0.68 7 164.5626 0.05 0 165.0962 1.99 20 165.6986 0.04 0 166.0919 0.44 4 167.1058 0.92 9 168.0993 1.71 17 169.0877 5.86 59 170.0901 43.62 436 171.0918 13.32 133 172.0974 4.56 46 172.6821 0.06 1 173.1325 0.47 5 173.5184 0.02 0 174.0902 0.10 1 174.4351 0.02 0 174.6532 0.03 0 175.0840 0.49 5 175.4169 0.03 0 176.0249 0.12 1 176.5506 0.06 1 177.1277 0.17 2 177.5646 0.01 0 178.1030 0.21 2 178.3706 0.03 0 178.5802 0.02 0 179.1066 0.27 3 179.5450 0.01 0 180.0861 0.22 2 180.6051 0.03 0 181.1085 1.08 11 182.1002 1.99 20 183.1001 0.71 7 184.1094 0.54 5 184.6662 0.04 0 185.1002 0.34 3 186.0836 0.31 3 187.1032 0.34 3 188.0785 0.16 2 188.4906 0.03 0 189.1281 0.62 6 189.6660 0.02 0 190.0336 0.26 3 190.2119 0.14 1 190.4484 0.01 0 190.7264 0.03 0 191.1144 0.50 5 191.5742 0.04 0 192.1228 0.76 8 193.1024 0.39 4 194.1082 0.75 7 194.4406 0.10 1 195.1257 3.38 34 196.1278 10.82 108 197.1348 2.77 28 198.1468 0.22 2 198.6720 0.03 0 199.1197 0.23 2 199.6677 0.06 1 200.1898 0.10 1 200.5376 0.02 0 200.7886 0.02 0 201.1714 0.33 3 201.6376 0.01 0 202.1286 0.20 2 202.4969 0.02 0 203.1469 0.64 6 203.6382 0.06 1 204.1341 0.71 7 204.4384 0.07 1 205.1487 0.71 7 206.1569 0.62 6 206.5799 0.06 1 207.1620 1.06 11 207.7138 0.07 1 208.1607 1.44 14 208.5268 0.11 1 209.1623 6.75 67 210.1587 7.72 77 211.1711 4.65 46 212.1568 0.38 4 213.2117 0.13 1 213.5638 0.02 0 214.0683 0.04 0 214.4171 0.02 0 214.7151 0.01 0 215.1329 0.12 1 216.2351 0.07 1 216.7547 0.01 0 217.1908 0.09 1 217.7128 0.02 0 218.1796 0.12 1 218.6678 0.01 0 219.1619 0.15 1 219.5225 0.03 0 220.1151 0.14 1 220.2734 0.06 1 220.5301 0.05 0 221.1669 0.22 2 222.2045 0.34 3 222.7522 0.08 1 223.1800 1.85 18 224.1853 3.16 32 225.1887 6.66 67 225.8524 0.05 0 226.1934 0.45 4 227.2211 0.03 0 227.5940 0.01 0 228.2027 0.07 1 228.8511 0.01 0 229.1198 0.02 0 229.3863 0.01 0 230.1484 0.03 0 231.0861 0.11 1 231.2684 0.07 1 232.2088 0.06 1 233.2786 0.07 1 234.2092 0.08 1 234.7194 0.02 0 235.1242 0.13 1 235.3590 0.11 1 235.5608 0.04 0 236.2641 0.19 2 237.2113 0.41 4 237.7026 0.03 0 238.1997 0.54 5 238.7229 0.02 0 239.1951 0.97 10 240.0931 0.05 0 241.1435 0.05 0 243.1747 0.06 1 244.1736 0.04 0 244.4396 0.02 0 245.1830 0.09 1 245.3865 0.04 0 246.1949 0.04 0 247.1746 0.05 0 247.8041 0.01 0 248.2700 0.04 0 248.7655 0.01 0 249.2190 0.23 2 249.6294 0.02 0 250.2330 0.21 2 251.2735 0.53 5 252.2197 0.17 2 253.1707 0.07 1 253.3232 0.04 0 254.0992 0.02 0 255.1371 0.03 0 255.3682 0.01 0 256.2504 0.05 0 256.7377 0.03 0 257.1624 0.03 0 257.3662 0.03 0 257.7978 0.03 0 258.2067 0.04 0 258.6646 0.01 0 259.2729 0.07 1 259.6272 0.02 0 260.1091 0.05 0 260.3176 0.05 0 261.2616 0.14 1 261.7156 0.01 0 262.2642 0.11 1 262.5499 0.04 0 262.7935 0.04 0 263.2727 0.32 3 264.2701 0.27 3 265.2961 1.07 11 266.2973 0.60 6 266.6413 0.05 0 267.3123 16.51 165 268.2968 0.48 5 268.8631 0.03 0 269.3259 0.21 2 270.2560 0.07 1 270.4543 0.03 0 270.8522 0.01 0 271.1498 0.02 0 272.1863 0.03 0 273.1968 0.10 1 273.7295 0.01 0 274.2155 0.07 1 275.2834 0.44 4 276.2088 0.32 3 276.6448 0.05 0 277.2269 0.56 6 277.5716 0.08 1 278.2691 2.74 27 279.2385 0.74 7 280.1338 0.09 1 280.5381 0.02 0 281.1902 0.03 0 281.3433 0.01 0 282.6948 0.01 0 283.2227 0.02 0 285.1678 0.03 0 286.0822 0.02 0 286.2480 0.01 0 286.5064 0.03 0 286.7568 0.02 0 287.0757 0.03 0 287.3536 0.02 0 287.6269 0.02 0 288.3668 0.02 0 288.6653 0.02 0 289.1559 0.07 1 289.4659 0.01 0 290.3284 0.08 1 290.6899 0.02 0 291.2368 0.66 7 291.5652 0.09 1 292.2472 5.98 60 293.2577 11.06 111 294.2535 1.25 12 294.9015 0.04 0 295.3022 0.16 2 295.9766 0.03 0 296.3040 0.03 0 297.2362 0.03 0 298.0872 0.02 0 300.1398 0.01 0 300.4258 0.03 0 301.3088 0.04 0 303.1794 0.02 0 303.3442 0.01 0 303.5948 0.02 0 304.3546 0.09 1 304.8559 0.02 0 305.3206 0.14 1 305.6800 0.01 0 306.2730 0.74 7 306.8167 0.03 0 307.2541 0.65 6 308.2376 0.06 1 308.4678 0.04 0 308.9968 0.01 0 311.8959 0.03 0 312.5867 0.02 0 315.0138 0.01 0 315.4597 0.04 0 316.3251 0.06 1 317.2995 0.16 2 318.2397 0.07 1 318.4656 0.06 1 318.7488 0.01 0 319.1501 0.06 1 319.3623 0.04 0 320.2683 0.06 1 320.7167 0.01 0 321.3063 0.04 0 322.5759 0.01 0 323.1292 0.01 0 325.6909 0.02 0 326.3234 0.04 0 327.2608 0.01 0 327.5026 0.01 0 328.0905 0.02 0 328.5490 0.02 0 328.8608 0.02 0 329.1955 0.02 0 329.5475 0.02 0 329.7664 0.02 0 330.3098 0.04 0 331.2970 0.07 1 331.7809 0.02 0 332.3921 0.27 3 333.2556 0.03 0 333.6880 0.04 0 334.2545 0.06 1 336.8710 0.02 0 338.2828 0.03 0 338.5705 0.03 0 339.0851 0.02 0 340.1912 0.04 0 340.8813 0.03 0 342.0863 0.01 0 342.4842 0.05 0 342.8476 0.04 0 343.1997 0.04 0 343.5403 0.05 0 343.8659 0.03 0 344.2742 0.12 1 344.4955 0.02 0 344.7238 0.01 0 345.3328 0.27 3 346.3329 1.29 13 347.3160 0.53 5 347.8082 0.05 0 348.2384 0.06 1 348.4645 0.04 0 348.7513 0.01 0 350.5196 0.02 0 350.8558 0.01 0 353.4773 0.05 0 353.6369 0.02 0 354.6620 0.01 0 355.1236 0.02 0 355.4577 0.01 0 356.6518 0.01 0 357.3419 0.08 1 357.6819 0.09 1 357.9965 0.06 1 358.2343 0.05 0 358.5064 0.10 1 358.7224 0.05 0 359.3391 0.46 5 359.6194 0.13 1 360.3477 4.34 43 361.3505 5.89 59 362.3087 0.28 3 362.9286 0.04 0 363.2578 0.02 0 363.6042 0.02 0 364.8269 0.02 0 368.1346 0.01 0 369.1972 0.01 0 369.4049 0.01 0 371.1161 0.01 0 371.4088 0.07 1 372.4258 0.07 1 373.0594 0.05 0 373.3946 0.11 1 374.3613 0.39 4 375.3613 1.17 12 376.4177 0.17 2 377.0470 0.01 0 377.8444 0.05 0 379.3321 0.03 0 379.6280 0.02 0 380.2131 0.02 0 382.4549 0.03 0 382.7716 0.02 0 383.1628 0.03 0 383.7779 0.01 0 384.3884 0.02 0 384.7350 0.02 0 385.1561 0.09 1 385.5154 0.03 0 386.2499 0.07 1 386.4588 0.05 0 387.3667 0.20 2 387.7352 0.01 0 388.3619 0.20 2 389.3194 0.08 1 392.0405 0.02 0 393.4598 0.03 0 393.6539 0.03 0 394.2017 0.01 0 395.9785 0.03 0 397.5040 0.08 1 398.2668 0.07 1 398.4150 0.04 0 398.7458 0.01 0 399.4444 0.14 1 399.6431 0.03 0 399.8591 0.02 0 400.4037 0.43 4 400.8921 0.04 0 401.3299 0.11 1 401.6298 0.02 0 402.4468 0.08 1 406.0155 0.03 0 407.1190 0.01 0 407.9233 0.03 0 408.2240 0.04 0 408.6819 0.07 1 409.0457 0.05 0 409.4210 0.06 1 409.7906 0.04 0 410.0213 0.04 0 410.3071 0.06 1 410.5653 0.08 1 411.1243 0.12 1 411.6282 0.13 1 412.3870 0.20 2 412.7877 0.13 1 413.3915 0.32 3 414.4190 2.51 25 415.4099 5.54 55 416.3560 0.25 2 416.7648 0.02 0 417.1345 0.02 0 417.2815 0.01 0 417.7546 0.01 0 418.0096 0.01 0 419.6288 0.03 0 419.9297 0.01 0 420.5327 0.01 0 420.9267 0.01 0 421.3701 0.03 0 421.9984 0.04 0 422.4739 0.04 0 422.9553 0.11 1 423.5618 0.11 1 424.4717 0.25 2 429.4355 28.02 280 430.4216 99.97 999 432.3158 1.88 19 433.0593 1.00 10 433.4104 0.50 5 434.6118 0.19 2 435.3703 0.19 2 //