MassBank Record: CA000180



 beta-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: CA000180
RECORD_TITLE: beta-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] CA000180.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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+NaI AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 432.3362 MS$FOCUSED_ION: PRECURSOR_M/Z 432.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Na]*+
PK$SPLASH: splash10-001i-3100900000-082d6bba90b0ef9410bf PK$NUM_PEAK: 468 PK$PEAK: m/z int. rel.int. 0.3433 0.04 0 0.4564 0.01 0 0.8532 0.01 0 1.8455 0.01 0 3.7462 0.01 0 4.6475 0.01 0 8.8822 0.01 0 9.3692 0.01 0 10.2946 0.02 0 11.9843 0.01 0 12.1334 0.05 0 13.9959 0.01 0 14.3059 0.01 0 15.0024 0.02 0 15.2823 0.01 0 16.2419 0.02 0 17.6976 0.01 0 22.9559 22.62 226 24.2593 0.01 0 24.9625 0.01 0 25.9749 0.06 1 26.9888 0.33 3 27.9821 0.05 0 28.9981 0.21 2 35.7510 0.01 0 35.9427 0.01 0 36.7659 0.01 0 36.9575 0.04 0 37.9690 0.08 1 38.9764 0.71 7 39.9707 0.17 2 40.9859 1.63 16 41.6050 0.01 0 42.0023 0.04 0 42.3589 0.01 0 42.9863 0.27 3 45.9673 0.01 0 46.9478 0.01 0 48.3213 0.03 0 48.9766 0.01 0 49.9634 0.11 1 50.9588 0.34 3 51.9730 0.16 2 52.9801 0.75 7 53.3878 0.01 0 53.9883 0.10 1 54.9918 0.86 9 55.5956 0.01 0 56.0156 0.04 0 57.0120 0.04 0 60.2605 0.01 0 60.9508 0.02 0 61.9632 0.05 0 62.9736 0.13 1 63.2907 0.01 0 63.5379 0.01 0 63.9654 0.09 1 64.9829 0.32 3 65.9835 0.14 1 66.1319 0.07 1 66.4242 0.01 0 66.9854 1.18 12 67.5504 0.01 0 67.9934 1.01 10 68.6179 0.01 0 69.0056 5.82 58 70.0277 0.03 0 70.9673 0.02 0 72.9857 0.01 0 73.9659 0.04 0 74.9646 0.05 0 75.9440 0.08 1 76.3157 0.01 0 76.9649 0.92 9 77.2383 0.03 0 77.4187 0.01 0 77.9784 0.25 2 78.5489 0.02 0 78.9954 0.79 8 79.7345 0.02 0 79.9836 0.15 1 80.6830 0.01 0 80.9983 1.33 13 81.7076 0.02 0 82.0236 0.09 1 83.0034 0.08 1 84.9511 0.01 0 87.0318 0.02 0 88.0251 0.01 0 88.9867 0.05 0 90.0006 0.05 0 90.2395 0.01 0 90.9979 1.05 10 92.0042 0.12 1 93.0052 0.71 7 93.9913 0.10 1 94.1718 0.04 0 94.5805 0.01 0 95.0290 0.47 5 95.9729 0.09 1 97.0297 0.03 0 98.9378 0.01 0 100.9831 0.01 0 102.0253 0.04 0 102.9957 0.19 2 103.9769 0.07 1 104.9964 0.46 5 106.0363 0.07 1 106.9985 0.64 6 107.5636 0.02 0 107.9652 0.08 1 109.0200 0.13 1 109.5484 0.01 0 110.0200 0.04 0 110.9927 0.04 0 111.9135 0.02 0 113.0365 0.01 0 113.4473 0.01 0 113.7849 0.01 0 113.9852 0.01 0 114.9627 0.18 2 115.3265 0.01 0 115.9681 0.10 1 116.9853 0.09 1 117.9674 0.04 0 118.9913 0.27 3 119.4951 0.01 0 119.9970 0.06 1 120.9953 0.52 5 121.9915 0.31 3 123.0145 0.16 2 123.4354 0.01 0 124.0052 0.01 0 125.0325 0.01 0 125.8400 0.01 0 126.4439 0.01 0 126.9736 0.09 1 127.5523 0.01 0 127.9808 0.16 2 129.0107 0.10 1 129.9732 0.08 1 130.4266 0.01 0 130.9757 0.14 1 131.9596 0.07 1 133.0248 0.28 3 133.9659 0.14 1 134.9992 0.42 4 135.9953 0.08 1 137.0294 0.11 1 137.4769 0.01 0 138.0448 0.01 0 138.4347 0.01 0 139.0150 0.02 0 140.0692 0.05 0 140.5255 0.01 0 141.0389 0.04 0 142.0192 0.02 0 143.0266 0.14 1 144.0051 0.02 0 144.9811 0.11 1 146.0139 0.08 1 147.0122 0.26 3 148.0245 0.05 0 149.0419 0.08 1 150.0028 0.30 3 151.0238 0.86 9 152.0169 0.08 1 153.0206 0.03 0 153.6990 0.01 0 154.0780 0.01 0 154.5750 0.01 0 155.0336 0.04 0 155.3125 0.02 0 156.0803 0.02 0 157.0394 0.07 1 157.5639 0.01 0 158.0190 0.08 1 158.3715 0.02 0 159.0280 0.14 1 159.5609 0.01 0 160.0088 0.09 1 161.0311 0.43 4 161.5713 0.01 0 162.0120 0.23 2 162.9913 0.12 1 163.9767 0.10 1 165.0026 0.09 1 166.0268 0.08 1 167.0317 0.09 1 168.0705 0.01 0 168.4973 0.01 0 169.0176 0.10 1 169.9596 0.06 1 170.5182 0.01 0 170.9856 0.31 3 171.9765 4.31 43 172.9913 0.32 3 173.5887 0.02 0 173.9922 0.38 4 175.0282 0.50 5 176.0122 0.21 2 176.4787 0.01 0 176.9789 0.08 1 178.0667 0.03 0 179.1014 0.03 0 180.0226 0.02 0 180.9978 0.04 0 181.1936 0.01 0 182.1113 0.03 0 183.0449 0.02 0 183.9992 0.05 0 185.0390 0.04 0 186.0547 0.06 1 187.0439 0.08 1 188.0414 0.13 1 189.0438 0.60 6 189.4716 0.01 0 190.0489 0.26 3 191.0309 0.25 2 192.0762 0.06 1 194.9907 0.01 0 196.1458 0.01 0 196.9984 0.12 1 198.0316 0.20 2 199.0415 0.06 1 199.9943 0.02 0 201.0512 0.09 1 202.0600 0.04 0 203.1065 0.11 1 203.9940 0.06 1 204.2007 0.03 0 204.8096 0.02 0 205.1113 0.03 0 205.3384 0.01 0 206.2177 0.05 0 207.1911 0.03 0 208.9667 0.04 0 209.1867 0.03 0 209.9226 0.01 0 211.0449 0.17 2 211.4401 0.02 0 212.0557 0.72 7 212.4884 0.01 0 213.0635 0.60 6 213.5743 0.01 0 214.0230 0.07 1 214.9851 0.02 0 215.2350 0.03 0 216.1873 0.06 1 217.0968 0.04 0 218.0236 0.02 0 219.9426 0.01 0 220.1952 0.03 0 222.0565 0.01 0 223.0482 0.04 0 223.6774 0.01 0 224.0697 0.02 0 225.0858 0.04 0 226.0682 0.32 3 227.1144 0.11 1 228.1246 0.06 1 228.6559 0.01 0 229.1294 0.06 1 229.8994 0.01 0 230.1504 0.02 0 231.1013 0.02 0 232.1070 0.01 0 234.0772 0.03 0 234.9769 0.04 0 237.1486 0.01 0 238.0137 0.04 0 239.1168 0.05 0 239.3409 0.01 0 240.0950 0.15 1 241.1031 0.14 1 242.1182 0.07 1 243.0994 0.04 0 244.1276 0.02 0 245.0376 0.02 0 248.5747 0.01 0 252.0460 0.01 0 252.3559 0.01 0 253.0601 0.03 0 254.0392 0.08 1 255.1392 0.02 0 257.1885 0.03 0 258.1536 0.03 0 259.0652 0.01 0 259.2832 0.01 0 262.9992 0.03 0 263.9745 0.01 0 265.0619 0.03 0 266.1404 0.01 0 267.1631 0.02 0 268.0388 0.05 0 268.1610 0.03 0 270.1676 0.01 0 271.2220 0.02 0 271.5225 0.02 0 272.1715 0.07 1 273.1418 0.04 0 275.0725 0.01 0 276.1519 0.05 0 276.6917 0.02 0 276.9044 0.03 0 277.6422 0.01 0 277.9991 0.03 0 279.2552 0.01 0 280.1009 0.23 2 281.1229 0.08 1 282.2836 0.03 0 282.5927 0.01 0 283.2155 0.44 4 286.2597 0.01 0 287.1190 0.04 0 289.2997 0.01 0 291.1063 0.05 0 293.2506 0.02 0 293.5373 0.03 0 294.1269 1.31 13 295.1513 1.04 10 295.6653 0.01 0 296.1414 0.28 3 296.5155 0.02 0 297.1512 0.02 0 301.6148 0.01 0 303.1815 0.05 0 303.9248 0.01 0 307.0504 0.02 0 308.1614 0.48 5 309.1740 0.10 1 310.2429 0.05 0 311.0868 0.05 0 312.1813 0.01 0 313.1357 0.02 0 314.1156 0.01 0 320.2125 0.06 1 321.0507 0.01 0 321.5578 0.01 0 322.2064 0.04 0 323.3246 0.04 0 324.9996 0.01 0 327.3486 0.01 0 328.1704 0.03 0 329.1036 0.01 0 330.3332 0.02 0 331.2839 0.04 0 332.3243 0.02 0 334.2538 0.03 0 335.0257 0.03 0 335.1957 0.01 0 335.5013 0.01 0 340.3228 0.05 0 342.6891 0.01 0 344.5010 0.03 0 344.9583 0.02 0 346.2972 0.03 0 347.0362 0.04 0 347.4856 0.03 0 348.2052 0.48 5 348.6156 0.09 1 349.2180 0.04 0 349.4813 0.03 0 349.6733 0.03 0 349.9193 0.03 0 350.1331 0.03 0 350.8414 0.02 0 351.1335 0.02 0 351.3232 0.01 0 351.6049 0.04 0 352.4364 0.02 0 355.2268 0.02 0 357.9938 0.02 0 358.1526 0.01 0 358.4909 0.01 0 359.4311 0.03 0 359.6140 0.01 0 360.1078 0.01 0 360.4945 0.01 0 361.1643 0.03 0 361.3531 0.01 0 361.5799 0.03 0 362.2153 1.62 16 363.2318 0.68 7 364.2748 0.16 2 364.7704 0.01 0 365.1269 0.03 0 372.0758 0.01 0 372.4820 0.03 0 373.8423 0.01 0 374.1576 0.04 0 375.5030 0.04 0 376.2512 0.10 1 377.2354 0.13 1 378.0952 0.03 0 378.3688 0.02 0 379.2070 0.02 0 380.1418 0.03 0 380.3982 0.02 0 385.0077 0.02 0 387.2555 0.02 0 388.1978 0.07 1 388.6443 0.02 0 389.0723 0.01 0 389.3197 0.03 0 390.1989 0.02 0 390.6696 0.03 0 391.2381 0.01 0 396.0646 0.02 0 399.7711 0.02 0 400.2479 0.04 0 400.9597 0.01 0 401.1981 0.04 0 401.6311 0.03 0 402.2266 0.16 2 402.3994 0.08 1 402.9108 0.02 0 403.2391 0.05 0 404.1204 0.02 0 404.3542 0.02 0 405.6053 0.03 0 406.8059 0.04 0 407.7404 0.01 0 408.3465 0.04 0 408.5916 0.01 0 409.3595 0.05 0 410.3343 0.02 0 411.1953 0.02 0 411.4115 0.03 0 413.4546 0.02 0 413.7099 0.03 0 414.1801 0.04 0 414.4814 0.04 0 415.1070 0.02 0 415.3519 0.04 0 415.5279 0.01 0 416.3099 0.36 4 417.3151 0.36 4 418.3088 0.03 0 419.4590 0.01 0 419.7766 0.04 0 420.1516 0.04 0 420.5864 0.02 0 420.9430 0.04 0 421.5274 0.03 0 422.4513 0.06 1 422.9241 0.05 0 423.5984 0.07 1 424.2243 0.08 1 424.9193 0.13 1 426.4487 0.21 2 432.3362 99.97 999 433.0457 3.33 33 433.7953 1.07 11 435.0612 0.25 2 435.6085 0.19 2 436.4088 0.11 1 437.0734 0.10 1 437.5356 0.09 1 438.0911 0.07 1 438.5476 0.07 1 439.1456 0.05 0 439.9047 0.04 0 440.3843 0.09 1 440.5936 0.04 0 441.6541 0.03 0 442.0889 0.08 1 442.3684 0.05 0 //