MassBank Record: CA000172



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

ACCESSION: CA000172
RECORD_TITLE: beta-Tocopherol; 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] CA000172.jpg

CH$NAME: beta-Tocopherol CH$COMPOUND_CLASS: Natural Product; Lipid; Tocopherol CH$FORMULA: C28H48O2 CH$EXACT_MASS: 416.36543 CH$SMILES: C(CCCC(C2)(C)Oc(c(C2)1)c(cc(O)c(C)1)C)(C)CCCC(C)CCCC(C)C CH$IUPAC: InChI=1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 CH$LINK: CHEMSPIDER 8641 CH$LINK: KEGG C14152 CH$LINK: PUBCHEM 8989
AC$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$FOCUSED_ION: BASE_PEAK 416.5406
PK$SPLASH: splash10-0gb9-3900600000-7085493a2b2fd6131b61 PK$NUM_PEAK: 462 PK$PEAK: m/z int. rel.int. 7.7633 0.01 0 8.5350 0.01 0 9.0651 0.01 0 10.1305 0.01 0 13.6241 0.01 0 13.9848 0.01 0 15.0027 0.05 0 16.2998 0.01 0 17.9755 0.01 0 22.1013 0.02 0 24.9804 0.01 0 25.3306 0.01 0 25.9883 0.12 1 26.9944 0.98 10 27.2767 0.01 0 28.0026 0.17 2 29.0020 1.29 13 29.9893 0.01 0 30.9651 0.02 0 35.9463 0.01 0 36.9805 0.08 1 37.9848 0.23 2 38.5954 0.01 0 38.9941 1.97 20 39.3127 0.01 0 40.0015 0.37 4 41.0083 4.14 41 42.0126 0.51 5 43.0175 7.79 78 43.9625 0.01 0 45.0007 0.04 0 48.7441 0.02 0 48.9899 0.04 0 49.2415 0.01 0 49.9943 0.30 3 51.0002 0.69 7 51.7005 0.01 0 52.0019 0.29 3 53.0120 1.50 15 54.0203 0.26 3 55.0304 5.15 51 55.5139 0.01 0 56.0374 0.72 7 57.0497 5.54 55 57.6465 0.01 0 58.0153 0.05 0 58.2208 0.01 0 59.0602 0.01 0 59.9859 0.01 0 60.9612 0.03 0 62.0034 0.14 1 63.0114 0.39 4 64.0105 0.14 1 64.2414 0.01 0 64.5567 0.01 0 65.0177 0.76 8 66.0148 0.31 3 66.4261 0.01 0 67.0257 1.50 15 68.0292 0.43 4 68.4710 0.01 0 69.0405 3.28 33 70.0577 0.21 2 71.0604 2.47 25 72.0259 0.01 0 73.0213 0.01 0 73.5686 0.01 0 74.0155 0.09 1 74.9905 0.08 1 75.3769 0.01 0 75.5959 0.01 0 76.0105 0.07 1 76.2180 0.01 0 77.0252 1.76 18 78.0294 0.43 4 78.4604 0.01 0 79.0430 1.15 11 80.0531 0.20 2 80.5420 0.01 0 81.0554 1.18 12 82.0410 0.13 1 83.0588 1.30 13 83.6756 0.01 0 84.0326 0.06 1 84.6143 0.01 0 85.0819 0.81 8 86.0374 0.02 0 86.4932 0.01 0 87.0090 0.03 0 88.0073 0.02 0 88.6511 0.01 0 89.0286 0.18 2 89.4257 0.01 0 90.0397 0.08 1 91.0558 1.73 17 91.4900 0.01 0 92.0655 0.15 1 92.3238 0.01 0 93.0617 0.69 7 94.0668 0.17 2 94.4705 0.01 0 95.0705 0.83 8 95.5642 0.06 1 96.0358 0.16 2 96.4532 0.01 0 97.0963 0.73 7 98.0813 0.02 0 99.0629 0.02 0 99.6270 0.01 0 100.0779 0.01 0 101.0449 0.03 0 101.5899 0.02 0 102.0464 0.09 1 103.0503 0.37 4 104.0495 0.14 1 105.0553 0.75 7 106.0364 0.06 1 106.2343 0.01 0 107.0491 2.27 23 108.0454 0.38 4 108.4088 0.01 0 109.0765 0.53 5 110.0178 0.04 0 111.0546 0.45 4 111.7455 0.01 0 112.0738 0.03 0 113.1059 0.02 0 113.2887 0.02 0 113.9709 0.01 0 114.1591 0.01 0 114.5137 0.01 0 115.0410 0.50 5 116.0524 0.12 1 116.4900 0.01 0 117.0565 0.24 2 118.0449 0.07 1 118.4369 0.01 0 119.0565 0.36 4 119.5326 0.01 0 120.0502 0.12 1 120.3033 0.02 0 120.4897 0.01 0 121.0523 2.26 23 122.0534 1.53 15 122.6382 0.02 0 123.0671 0.88 9 124.0321 0.15 1 125.0344 0.08 1 126.0516 0.03 0 126.6123 0.01 0 127.0548 0.16 2 128.0430 0.29 3 128.4178 0.01 0 129.0524 0.27 3 129.6051 0.01 0 130.0489 0.13 1 130.5185 0.04 0 131.0483 0.44 4 132.0412 0.23 2 132.3799 0.01 0 133.0639 0.62 6 134.0628 0.21 2 135.0647 3.13 31 135.5526 0.01 0 136.0546 0.27 3 137.0646 2.31 23 137.5887 0.01 0 138.0776 0.85 8 139.0753 0.12 1 140.1244 0.01 0 141.0859 0.14 1 141.7392 0.01 0 142.0945 0.05 0 143.0888 0.11 1 144.0838 0.16 2 144.3175 0.02 0 144.6087 0.01 0 145.0926 0.86 9 146.0739 0.19 2 147.0873 0.83 8 148.0906 0.55 5 149.1011 1.60 16 150.0982 23.64 236 151.1090 55.89 559 152.1183 1.40 14 153.0974 0.05 0 153.6717 0.01 0 154.1040 0.03 0 155.0623 0.05 0 156.0679 0.01 0 156.3768 0.01 0 157.1134 0.18 2 157.4682 0.01 0 158.1214 0.20 2 158.3850 0.03 0 159.1290 0.46 5 160.0957 0.24 2 160.4119 0.03 0 161.0990 1.75 17 162.0995 2.01 20 163.1051 3.77 38 163.6293 0.02 0 164.1155 1.24 12 165.1167 0.77 8 165.6766 0.01 0 166.1371 0.03 0 167.1646 0.01 0 167.5116 0.01 0 168.1061 0.01 0 168.5398 0.02 0 169.1139 0.05 0 169.3768 0.01 0 170.0991 0.03 0 170.4160 0.02 0 171.1013 0.15 1 172.1304 0.20 2 173.1183 0.42 4 173.4982 0.03 0 174.1001 0.58 6 174.4725 0.02 0 175.1098 3.18 32 175.6033 0.02 0 176.1156 1.27 13 177.1219 2.33 23 177.5862 0.03 0 178.1133 0.10 1 178.4523 0.01 0 178.7066 0.01 0 179.1547 0.06 1 179.8265 0.01 0 180.1558 0.01 0 180.6924 0.04 0 181.0913 0.01 0 181.7846 0.01 0 182.7572 0.01 0 183.1399 0.02 0 183.6694 0.01 0 184.0866 0.01 0 185.1120 0.07 1 186.1091 0.08 1 187.1388 0.27 3 187.6261 0.04 0 188.1291 0.34 3 188.5436 0.02 0 189.1419 3.81 38 190.1496 1.14 11 191.1566 12.54 125 192.1485 0.12 1 192.4873 0.02 0 192.6656 0.01 0 193.2250 0.02 0 194.2864 0.01 0 195.2496 0.01 0 196.2641 0.02 0 197.1460 0.01 0 197.3778 0.01 0 197.8927 0.01 0 198.1923 0.01 0 199.2269 0.03 0 199.4223 0.01 0 200.1919 0.02 0 200.4485 0.01 0 201.1772 0.24 2 202.1684 0.09 1 203.1945 0.50 5 204.2042 0.36 4 205.2076 0.45 4 205.6482 0.01 0 206.2110 0.11 1 206.5305 0.01 0 207.2119 0.01 0 207.5670 0.01 0 208.9836 0.01 0 209.1924 0.01 0 211.1708 0.01 0 212.2167 0.01 0 213.0672 0.01 0 213.7978 0.01 0 214.2660 0.01 0 215.1838 0.13 1 215.6778 0.01 0 215.9817 0.01 0 217.2117 0.10 1 217.6748 0.01 0 218.1648 0.11 1 218.6337 0.01 0 219.2107 0.13 1 220.2624 0.03 0 223.1654 0.01 0 223.7365 0.01 0 224.2295 0.01 0 229.1438 0.03 0 230.3046 0.01 0 230.8556 0.02 0 231.2948 0.03 0 231.7677 0.01 0 232.2215 0.28 3 232.8499 0.01 0 233.2502 0.10 1 234.3195 0.05 0 236.1243 0.01 0 243.2066 0.02 0 244.1657 0.01 0 245.2039 0.03 0 246.2749 0.09 1 247.0267 0.01 0 247.3405 0.02 0 249.2203 0.01 0 253.0865 0.01 0 255.2380 0.01 0 256.5807 0.01 0 257.2478 0.01 0 259.3445 0.02 0 260.2852 0.60 6 260.9569 0.01 0 261.2732 0.04 0 261.7857 0.01 0 262.3420 0.02 0 263.3394 0.01 0 265.3447 0.02 0 273.3083 0.02 0 273.5219 0.01 0 274.2762 0.47 5 274.7213 0.01 0 275.2745 0.02 0 276.2540 0.02 0 285.3332 0.01 0 287.3586 0.02 0 288.2972 0.61 6 288.9858 0.01 0 289.3025 0.01 0 290.2966 0.04 0 291.4678 0.04 0 299.4342 0.01 0 301.2692 0.01 0 301.6897 0.02 0 302.3369 1.01 10 302.7473 0.01 0 303.2659 0.02 0 303.7722 0.01 0 304.3666 0.03 0 313.2170 0.01 0 314.2559 0.01 0 314.6985 0.02 0 315.2587 0.02 0 315.7534 0.01 0 316.3656 0.09 1 317.3145 0.01 0 325.8045 0.01 0 327.3763 0.01 0 327.6563 0.01 0 328.2831 0.02 0 328.7270 0.01 0 329.4578 0.04 0 330.3919 0.92 9 330.7870 0.02 0 331.2577 0.01 0 331.8457 0.01 0 332.2532 0.01 0 332.4643 0.01 0 337.0721 0.01 0 342.2110 0.01 0 343.4315 0.03 0 344.4148 0.64 6 345.3699 0.03 0 345.6965 0.01 0 346.4675 0.04 0 350.4589 0.01 0 353.0784 0.01 0 355.2302 0.01 0 356.4443 0.01 0 357.4017 0.02 0 357.6111 0.01 0 357.9505 0.02 0 358.4552 0.57 6 359.1429 0.02 0 359.4681 0.04 0 359.8339 0.01 0 360.4866 0.07 1 361.9865 0.01 0 362.5150 0.01 0 362.7455 0.01 0 363.3182 0.02 0 363.7531 0.01 0 364.3676 0.01 0 364.9822 0.01 0 365.2804 0.01 0 365.7809 0.01 0 366.3978 0.02 0 366.8735 0.01 0 367.9493 0.01 0 368.5652 0.02 0 368.8477 0.01 0 369.8073 0.01 0 370.1633 0.03 0 370.4899 0.01 0 371.4778 0.02 0 372.4725 0.40 4 372.9888 0.01 0 373.4690 0.10 1 374.4939 0.03 0 375.0566 0.01 0 376.2545 0.01 0 378.2911 0.01 0 378.8766 0.01 0 379.4600 0.01 0 380.2083 0.01 0 380.4367 0.01 0 380.9352 0.01 0 381.3592 0.01 0 381.6113 0.01 0 381.9686 0.01 0 382.3508 0.02 0 382.8438 0.01 0 383.0665 0.01 0 383.3232 0.02 0 383.5720 0.02 0 384.0661 0.01 0 384.5241 0.02 0 384.9595 0.02 0 385.3735 0.02 0 385.6177 0.01 0 386.4694 0.08 1 386.9693 0.02 0 387.5745 0.10 1 388.4647 0.01 0 388.6683 0.01 0 389.3810 0.01 0 394.3302 0.02 0 394.7411 0.01 0 395.1960 0.02 0 395.6137 0.01 0 395.9725 0.01 0 396.2192 0.01 0 396.5248 0.02 0 397.1859 0.01 0 397.5979 0.02 0 398.0371 0.01 0 398.4933 0.04 0 399.4952 0.17 2 400.5379 0.77 8 401.5672 0.46 5 402.0790 0.01 0 402.5526 0.04 0 402.7728 0.02 0 403.2754 0.01 0 403.9914 0.01 0 404.7469 0.01 0 405.0124 0.02 0 405.5161 0.02 0 406.2277 0.04 0 406.4762 0.02 0 406.9416 0.03 0 407.2443 0.04 0 407.6939 0.04 0 408.1357 0.02 0 408.5954 0.03 0 408.9660 0.03 0 409.4721 0.03 0 410.4991 0.05 0 416.5406 99.97 999 417.4212 1.02 10 //