MassBank Record: CA000181



 gamma-Tocotrienol; FAB-EBEB; MS2; m/z: 416.33; [M-H+Li]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000181
RECORD_TITLE: gamma-Tocotrienol; FAB-EBEB; MS2; m/z: 416.33; [M-H+Li]*+
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] CA000181.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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+LiI AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 416.3594 MS$FOCUSED_ION: PRECURSOR_M/Z 416.33 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+Li]*+
PK$SPLASH: splash10-014i-2941700000-b2a0eda215cf7cfec25a PK$NUM_PEAK: 607 PK$PEAK: m/z int. rel.int. 0.0330 0.01 0 0.2100 0.01 0 0.9883 0.01 0 6.0125 0.77 8 7.0176 9.08 91 7.4019 0.01 0 11.2532 0.01 0 11.5841 0.01 0 12.0189 0.01 0 13.0223 0.01 0 14.0120 0.02 0 15.0378 0.06 1 17.2462 0.01 0 21.0237 0.01 0 22.0131 0.01 0 22.9502 0.01 0 24.0131 0.02 0 25.0264 0.14 1 26.0213 0.18 2 27.0262 1.10 11 28.0238 0.15 1 29.0380 0.69 7 30.9817 0.01 0 32.0055 0.02 0 34.0326 0.02 0 35.0100 0.17 2 36.0155 0.03 0 37.0194 0.15 1 37.5377 0.01 0 38.0229 0.31 3 38.2737 0.01 0 38.6360 0.01 0 39.0252 1.92 19 40.0285 0.46 5 41.0407 4.74 47 42.0538 0.25 2 43.0434 1.51 15 44.0488 0.03 0 45.0296 0.05 0 46.0365 0.11 1 47.0447 0.02 0 47.9970 0.06 1 49.0160 0.10 1 49.2719 0.01 0 50.0179 0.44 4 51.0285 0.73 7 52.0322 0.37 4 53.0379 2.01 20 54.0510 0.32 3 55.0511 2.35 23 56.0574 0.13 1 57.0716 0.57 6 58.0628 0.02 0 59.0178 0.07 1 60.0384 0.05 0 61.0252 0.09 1 61.2358 0.01 0 62.0221 0.14 1 62.3131 0.01 0 63.0225 0.57 6 64.0455 0.58 6 64.4427 0.01 0 65.0346 0.89 9 65.3814 0.01 0 65.5760 0.01 0 66.0433 0.36 4 66.2921 0.04 0 66.5219 0.03 0 67.0485 2.62 26 67.5431 0.01 0 68.0481 1.14 11 69.0643 8.01 80 69.4716 0.02 0 70.0738 0.19 2 71.0853 0.33 3 72.0234 0.03 0 72.4919 0.01 0 73.0629 0.04 0 74.0316 0.24 2 75.0668 0.66 7 75.5943 0.03 0 76.0701 0.70 7 76.5851 0.02 0 77.0453 2.12 21 77.7271 0.02 0 78.0505 0.57 6 78.6694 0.01 0 79.0632 1.82 18 79.4235 0.02 0 80.0673 0.28 3 81.0626 1.93 19 82.0672 0.15 1 83.0680 0.29 3 84.0457 0.06 1 85.0940 0.18 2 86.0900 0.24 2 86.5579 0.02 0 87.0536 0.06 1 87.4249 0.02 0 88.0757 0.09 1 89.0256 0.23 2 89.4154 0.02 0 89.6185 0.01 0 90.0483 0.13 1 90.2751 0.03 0 90.5344 0.01 0 91.0730 2.58 26 91.5845 0.01 0 92.0811 0.23 2 92.6804 0.01 0 93.0819 1.20 12 94.0649 0.18 2 95.1029 0.76 8 96.0924 0.05 0 96.3667 0.01 0 97.1020 0.21 2 97.3747 0.02 0 97.7021 0.01 0 98.0637 0.05 0 99.0757 0.10 1 100.0816 0.05 0 101.0396 0.08 1 101.4860 0.01 0 102.0579 0.11 1 102.5733 0.01 0 103.0611 0.43 4 104.0564 0.19 2 105.0520 0.87 9 106.0875 0.19 2 106.6766 0.01 0 107.0620 1.06 11 108.0753 0.12 1 108.5104 0.01 0 109.0596 0.28 3 109.4064 0.02 0 110.0838 0.04 0 111.0529 0.18 2 112.0356 0.29 3 113.0353 0.62 6 113.4973 0.01 0 114.0415 0.35 3 114.4199 0.03 0 115.0499 0.79 8 115.4192 0.01 0 116.0605 0.28 3 116.3671 0.02 0 116.6179 0.02 0 117.0691 0.46 5 117.4467 0.02 0 118.0398 0.13 1 118.5139 0.02 0 119.0548 0.44 4 119.6733 0.01 0 120.0593 0.14 1 121.0671 0.90 9 122.0472 0.52 5 123.0708 0.29 3 124.0032 0.05 0 125.0362 0.10 1 125.3374 0.01 0 125.6548 0.01 0 126.0425 0.27 3 127.0509 2.22 22 128.0592 5.52 55 129.0599 0.72 7 130.0700 0.43 4 130.6487 0.02 0 131.0693 0.46 5 132.0910 0.11 1 132.5357 0.01 0 133.0749 0.41 4 133.4363 0.03 0 134.0768 0.17 2 135.0700 0.85 8 136.0672 0.10 1 136.5940 0.01 0 137.0813 0.65 6 138.0662 0.26 3 138.4129 0.03 0 138.5777 0.01 0 139.0658 0.31 3 139.4398 0.02 0 139.6521 0.02 0 140.0597 0.58 6 141.0728 1.26 13 142.0629 1.26 13 143.0688 1.71 17 144.0755 3.27 33 145.0852 0.70 7 146.0966 0.09 1 146.6947 0.02 0 147.1207 0.41 4 147.5241 0.04 0 148.0740 0.12 1 149.0864 0.35 3 150.0964 2.51 25 150.6331 0.06 1 151.0972 12.24 122 152.0965 0.68 7 152.6099 0.02 0 153.1055 0.84 8 154.1015 2.02 20 155.0894 4.70 47 156.0964 54.65 546 157.1040 19.35 193 158.1068 7.04 70 159.1157 0.48 5 159.7483 0.02 0 160.0783 0.15 1 160.3790 0.03 0 160.6514 0.04 0 161.0971 0.59 6 161.5712 0.01 0 162.0728 0.19 2 163.0949 0.46 5 163.4933 0.02 0 164.0783 0.43 4 165.0918 0.62 6 166.0981 0.27 3 166.6753 0.01 0 167.1051 1.21 12 168.0939 1.41 14 169.0800 0.85 8 170.1028 1.45 14 170.4390 0.06 1 171.0997 0.46 5 172.0852 0.41 4 173.0963 0.69 7 173.4781 0.09 1 174.0860 0.28 3 175.0916 1.14 11 175.5660 0.02 0 176.0823 0.42 4 177.0910 0.59 6 177.5120 0.01 0 178.1168 0.64 6 179.1144 0.54 5 180.0937 0.53 5 180.5924 0.04 0 181.0955 3.28 33 182.1000 5.42 54 183.1005 3.15 31 184.1048 0.38 4 184.6264 0.01 0 185.0908 0.38 4 186.1102 0.26 3 186.4314 0.08 1 187.1180 0.73 7 188.0843 0.26 3 188.4300 0.03 0 189.0995 1.59 16 189.5426 0.08 1 190.1063 0.63 6 191.1081 2.77 28 191.5316 0.08 1 192.1301 1.07 11 193.1304 1.41 14 194.1100 1.57 16 195.1145 10.24 102 196.1248 9.14 91 197.1355 10.72 107 198.1333 0.93 9 199.1404 0.26 3 199.5763 0.01 0 200.1933 0.09 1 200.6461 0.04 0 201.1566 0.21 2 201.7229 0.02 0 202.1382 0.19 2 202.5046 0.03 0 203.1689 0.39 4 204.1477 0.15 1 204.4511 0.03 0 205.1736 0.49 5 205.7906 0.03 0 206.1979 0.36 4 206.5142 0.05 0 207.1447 0.53 5 208.1541 0.78 8 208.5950 0.10 1 209.1526 3.35 33 210.1616 3.83 38 211.1675 7.79 78 212.1693 1.42 14 213.1647 0.09 1 214.0069 0.04 0 215.1965 0.14 1 216.1829 0.12 1 217.2007 0.18 2 218.1944 0.13 1 219.1460 0.19 2 219.6776 0.01 0 220.2171 0.09 1 220.6653 0.01 0 221.1603 0.28 3 222.1362 0.25 2 222.5812 0.01 0 223.1736 0.74 7 224.1980 0.82 8 225.1937 1.34 13 225.7608 0.02 0 226.1751 0.15 1 226.5291 0.03 0 227.2439 0.14 1 227.9667 0.04 0 228.2870 0.04 0 228.6730 0.01 0 229.1852 0.12 1 229.6438 0.01 0 230.0958 0.02 0 230.7823 0.02 0 231.2322 0.16 2 231.5638 0.02 0 232.2473 0.16 2 232.6906 0.01 0 233.2681 0.19 2 233.5116 0.03 0 234.1395 0.09 1 235.2123 0.33 3 235.6124 0.02 0 236.1736 0.30 3 237.1943 0.27 3 238.2098 0.28 3 239.2445 0.13 1 240.1172 0.03 0 241.2542 0.04 0 242.1184 0.08 1 243.1765 0.04 0 244.2453 0.05 0 244.6067 0.02 0 245.2401 0.13 1 246.0761 0.09 1 246.3190 0.04 0 246.4992 0.03 0 247.1855 0.13 1 248.2347 0.12 1 249.2359 0.39 4 250.2497 0.26 3 250.7349 0.01 0 251.2772 0.66 7 252.1985 0.11 1 253.1916 0.11 1 254.1637 0.03 0 254.3835 0.03 0 255.2055 0.06 1 255.7147 0.01 0 256.1847 0.05 0 256.5358 0.04 0 257.2292 0.05 0 257.7944 0.05 0 258.2493 0.04 0 258.6550 0.05 0 258.8107 0.01 0 259.2501 0.10 1 260.1748 0.18 2 261.2219 0.39 4 262.2422 0.25 2 263.2225 1.17 12 264.2332 2.69 27 265.2676 2.37 24 266.2832 1.22 12 267.3012 25.38 254 268.2869 0.30 3 269.2581 0.35 3 270.1633 0.05 0 270.4654 0.05 0 271.1652 0.03 0 271.4292 0.02 0 271.9830 0.03 0 272.3189 0.02 0 273.0482 0.04 0 273.3920 0.01 0 274.2282 0.07 1 275.1768 0.09 1 275.5793 0.04 0 276.2145 0.16 2 276.4776 0.05 0 277.2355 1.38 14 278.2218 8.81 88 279.2273 17.38 174 280.2241 2.00 20 281.1602 0.13 1 281.6238 0.01 0 282.2203 0.04 0 283.1714 0.06 1 283.7253 0.01 0 284.0810 0.04 0 284.2791 0.01 0 285.0526 0.02 0 286.0199 0.02 0 286.2474 0.02 0 286.4648 0.01 0 286.6855 0.01 0 287.1124 0.04 0 288.2704 0.11 1 289.1356 0.04 0 289.3576 0.07 1 290.2140 0.09 1 291.2474 0.25 2 292.2303 1.54 15 293.2472 1.37 14 294.2315 0.11 1 294.6408 0.04 0 294.8675 0.01 0 295.2639 0.04 0 295.7920 0.01 0 296.1004 0.04 0 296.4596 0.02 0 297.2141 0.02 0 299.2763 0.01 0 299.6356 0.02 0 300.0321 0.05 0 300.3543 0.02 0 300.5752 0.01 0 301.3154 0.04 0 302.2901 0.23 2 303.2188 0.09 1 304.2039 0.17 2 304.5804 0.02 0 304.8757 0.01 0 305.3526 0.14 1 306.2771 0.23 2 307.0507 0.03 0 307.3247 0.02 0 307.6258 0.01 0 308.3487 0.05 0 309.2601 0.01 0 309.4992 0.02 0 310.1140 0.02 0 310.6927 0.02 0 311.0876 0.01 0 311.5412 0.04 0 311.9203 0.01 0 313.2610 0.04 0 313.4607 0.04 0 313.9901 0.02 0 314.4449 0.02 0 315.2419 0.08 1 316.2963 0.09 1 316.5018 0.05 0 316.7739 0.03 0 317.2221 0.16 2 317.5518 0.08 1 318.3039 0.24 2 318.7132 0.01 0 319.2905 0.12 1 319.6344 0.02 0 319.8396 0.01 0 320.3369 0.10 1 320.7452 0.01 0 321.1366 0.03 0 321.3463 0.04 0 322.4585 0.03 0 322.8793 0.01 0 323.2448 0.02 0 323.7570 0.02 0 324.1259 0.02 0 324.3347 0.03 0 325.2385 0.02 0 326.1807 0.03 0 326.7281 0.04 0 326.9211 0.01 0 327.3929 0.04 0 327.9448 0.04 0 328.2315 0.11 1 328.5397 0.04 0 328.8456 0.02 0 329.3559 0.13 1 330.3268 0.28 3 331.3014 0.55 5 332.3063 1.38 14 332.7056 0.16 2 333.2899 1.14 11 334.2498 0.32 3 334.9696 0.07 1 335.5970 0.15 1 336.2773 0.10 1 336.5132 0.04 0 336.9194 0.05 0 337.1801 0.04 0 337.5356 0.03 0 337.7444 0.01 0 338.1112 0.02 0 339.1067 0.05 0 339.4261 0.02 0 340.3066 0.03 0 341.2888 0.03 0 341.8589 0.01 0 342.2507 0.05 0 342.7927 0.03 0 343.4318 0.04 0 343.5832 0.02 0 344.2472 0.25 2 345.3032 0.96 10 346.3141 6.36 64 347.3070 10.71 107 348.3159 0.47 5 349.0051 0.08 1 349.3339 0.06 1 349.5972 0.02 0 349.8559 0.02 0 350.3497 0.01 0 350.7125 0.06 1 351.0481 0.01 0 351.2956 0.03 0 351.6663 0.01 0 352.1037 0.02 0 352.7592 0.02 0 353.2543 0.03 0 353.5233 0.01 0 354.1451 0.02 0 354.6323 0.04 0 356.3372 0.01 0 357.2655 0.08 1 357.6986 0.04 0 358.3944 0.16 2 359.2591 0.18 2 359.6723 0.05 0 360.3227 0.48 5 361.3377 2.05 20 361.9080 0.05 0 362.3337 0.09 1 362.5753 0.04 0 363.3467 0.05 0 364.1090 0.04 0 364.5089 0.01 0 364.9584 0.05 0 365.3560 0.02 0 365.8090 0.03 0 366.2800 0.04 0 366.7827 0.03 0 367.3521 0.05 0 367.6052 0.02 0 367.9803 0.02 0 368.4684 0.03 0 368.7746 0.01 0 369.3825 0.02 0 369.7305 0.02 0 370.0153 0.03 0 370.3622 0.05 0 371.3069 0.11 1 372.3500 0.22 2 373.2813 0.30 3 374.3617 0.27 3 375.1531 0.09 1 375.5133 0.03 0 375.7978 0.02 0 376.2574 0.03 0 376.8028 0.04 0 377.8654 0.02 0 378.3239 0.01 0 378.7903 0.02 0 379.2217 0.04 0 379.3550 0.02 0 379.9966 0.02 0 380.7432 0.05 0 381.4367 0.02 0 381.7440 0.02 0 382.3416 0.07 1 382.5856 0.04 0 383.4555 0.07 1 383.8622 0.04 0 384.2125 0.07 1 384.4509 0.03 0 384.7537 0.04 0 385.3503 0.19 2 385.6678 0.07 1 386.3425 0.64 6 387.3607 0.29 3 388.3530 0.22 2 389.0447 0.06 1 389.3917 0.08 1 390.5695 0.01 0 390.9946 0.02 0 391.6604 0.02 0 392.5897 0.02 0 393.1833 0.04 0 393.7961 0.04 0 394.6306 0.06 1 395.1745 0.03 0 395.6438 0.10 1 395.8869 0.07 1 396.4150 0.07 1 397.4883 0.23 2 398.4315 1.02 10 399.4088 0.74 7 400.3839 3.23 32 401.3817 10.14 101 401.9156 0.16 2 402.3397 0.22 2 402.8310 0.03 0 403.3110 0.03 0 403.6577 0.03 0 403.9909 0.03 0 404.2936 0.04 0 404.8482 0.05 0 405.6299 0.09 1 406.1778 0.14 1 406.6319 0.12 1 415.4449 51.19 512 416.3594 99.97 999 418.3502 3.73 37 419.5012 0.93 9 420.2971 0.50 5 421.0412 0.28 3 422.8222 0.18 2 423.8558 0.15 1 //