MassBank Record: CA000170



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

ACCESSION: CA000170
RECORD_TITLE: alpha-Tocomonoenol; 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] CA000170.jpg

CH$NAME: alpha-Tocomonoenol CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C29H48O2 CH$EXACT_MASS: 428.36543 CH$SMILES: O(C(CCCC(C)CCCC(C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1 CH$IUPAC: InChI=1S/C29H48O2/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/h12,21-22,30H,9-11,13-19H2,1-8H3 CH$LINK: CHEMSPIDER 8518018 CH$LINK: PUBCHEM 10342559
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 428.5503
PK$SPLASH: splash10-00or-2910500000-11fc5ed5e361bd7e6d79 PK$NUM_PEAK: 411 PK$PEAK: m/z int. rel.int. 13.3863 0.01 0 13.9871 0.01 0 15.0013 0.04 0 24.9866 0.02 0 25.9894 0.10 1 26.9934 0.78 8 28.0018 0.16 2 29.0046 0.83 8 29.9828 0.01 0 30.9896 0.02 0 36.9845 0.06 1 37.1477 0.01 0 37.9855 0.18 2 38.9950 1.82 18 40.0025 0.34 3 41.0079 4.99 50 42.0142 0.36 4 43.0090 3.27 33 44.0259 0.01 0 44.9990 0.02 0 48.9893 0.02 0 49.9917 0.27 3 51.0011 0.71 7 51.5342 0.01 0 52.0100 0.38 4 53.0127 1.66 17 54.0248 0.42 4 55.0303 6.28 63 56.0393 0.57 6 57.0489 1.36 14 58.0015 0.02 0 59.0084 0.01 0 59.9772 0.01 0 61.0057 0.03 0 62.0067 0.09 1 63.0123 0.33 3 63.4381 0.01 0 64.0156 0.11 1 65.0204 0.78 8 66.0151 0.34 3 66.3997 0.02 0 67.0246 2.19 22 67.6498 0.01 0 68.0374 0.61 6 69.0464 9.77 98 70.0488 0.16 2 71.0580 0.41 4 72.0347 0.01 0 72.5220 0.01 0 73.0012 0.01 0 73.9970 0.08 1 75.0173 0.08 1 75.4827 0.01 0 76.0194 0.08 1 77.0240 1.40 14 77.4338 0.01 0 78.0302 0.34 3 79.0389 1.10 11 80.0429 0.15 1 81.0493 1.74 17 82.0458 0.35 3 82.5525 0.01 0 83.0568 1.56 16 83.6244 0.01 0 84.0638 0.02 0 84.5606 0.01 0 85.0842 0.12 1 86.0243 0.02 0 87.0029 0.03 0 88.0498 0.03 0 88.4775 0.01 0 89.0460 0.15 1 89.4304 0.01 0 90.0585 0.06 1 91.0564 2.36 24 91.6504 0.01 0 92.0604 0.18 2 92.5790 0.01 0 93.0692 0.82 8 94.0665 0.14 1 94.5445 0.01 0 95.0830 1.30 13 96.0484 0.07 1 97.0975 0.55 5 98.0296 0.01 0 99.0623 0.04 0 100.0578 0.01 0 101.0396 0.03 0 101.5493 0.01 0 102.0468 0.10 1 102.5385 0.04 0 103.0609 0.41 4 103.4254 0.01 0 104.0617 0.14 1 104.3670 0.01 0 105.0682 0.82 8 106.0687 0.10 1 107.0654 1.01 10 108.0445 0.13 1 108.5276 0.02 0 109.0787 0.88 9 109.5710 0.01 0 110.0699 0.07 1 111.0708 0.22 2 112.1048 0.01 0 112.7316 0.01 0 113.0606 0.03 0 114.0620 0.02 0 115.0477 0.70 7 116.0559 0.16 2 116.5204 0.02 0 117.0534 0.48 5 118.0511 0.12 1 119.0606 0.60 6 119.6037 0.01 0 120.0551 0.14 1 121.0529 3.38 34 122.0582 0.64 6 123.0699 0.47 5 123.5896 0.01 0 124.0462 0.04 0 124.2665 0.01 0 125.0450 0.30 3 126.0440 0.03 0 127.0559 0.18 2 128.0569 0.44 4 129.0492 0.26 3 129.6068 0.01 0 130.0781 0.07 1 130.5745 0.01 0 131.0560 0.41 4 131.6081 0.01 0 132.0467 0.14 1 133.0633 0.48 5 133.7118 0.01 0 134.0775 0.20 2 135.0763 2.44 24 136.0847 2.26 23 136.5740 0.04 0 137.0841 1.01 10 137.5891 0.02 0 138.0659 0.28 3 139.0811 0.13 1 139.5542 0.01 0 140.0863 0.02 0 140.6067 0.01 0 141.0836 0.18 2 142.1002 0.12 1 143.1013 0.15 1 143.6108 0.02 0 144.1118 0.18 2 145.0958 0.58 6 146.1002 0.26 3 147.1010 0.62 6 148.1046 0.33 3 149.1156 2.91 29 149.5890 0.02 0 150.1010 0.47 5 150.6351 0.04 0 151.1057 3.32 33 152.1122 1.05 10 153.1039 0.12 1 154.1377 0.03 0 155.1147 0.08 1 156.0681 0.04 0 156.6655 0.01 0 157.1344 0.18 2 158.0747 0.17 2 159.1269 0.89 9 160.1389 0.26 3 161.1163 1.21 12 162.1131 1.45 14 163.1170 2.03 20 164.1149 23.71 237 165.1200 83.00 829 166.1201 0.68 7 166.6869 0.02 0 167.1187 0.07 1 167.4221 0.01 0 168.0889 0.02 0 169.1040 0.05 0 170.1141 0.03 0 170.4114 0.01 0 171.1237 0.20 2 171.6309 0.01 0 172.1260 0.28 3 173.1333 0.48 5 174.1189 0.44 4 175.1150 2.21 22 176.1182 2.12 21 177.1231 3.48 35 178.1273 0.96 10 178.6675 0.01 0 179.1399 0.45 4 179.4686 0.02 0 180.0637 0.02 0 180.3558 0.01 0 181.1062 0.04 0 182.1458 0.03 0 183.1447 0.04 0 184.1540 0.02 0 184.4801 0.01 0 185.1426 0.20 2 186.1327 0.24 2 187.1512 0.57 6 188.1422 0.72 7 189.1403 4.03 40 190.1456 1.89 19 191.1490 2.26 23 191.6442 0.01 0 192.1372 0.07 1 193.1875 0.04 0 194.2382 0.01 0 195.1188 0.02 0 196.0569 0.01 0 197.2088 0.02 0 198.1712 0.03 0 199.1689 0.12 1 200.1591 0.09 1 201.1913 0.43 4 201.5130 0.02 0 202.1913 0.51 5 203.1950 5.79 58 204.2024 1.45 14 205.2125 11.03 110 206.1947 0.09 1 206.5203 0.01 0 207.2021 0.03 0 207.4557 0.01 0 209.1594 0.01 0 210.1252 0.01 0 211.2139 0.02 0 211.8575 0.01 0 212.2401 0.02 0 212.7318 0.01 0 213.2113 0.05 0 214.2133 0.05 0 215.2022 0.39 4 216.2026 0.15 1 217.2101 0.67 7 217.6992 0.01 0 218.2201 0.37 4 219.2203 0.39 4 219.6072 0.01 0 220.2276 0.11 1 221.2160 0.01 0 223.2581 0.01 0 224.1616 0.01 0 224.7365 0.01 0 225.2121 0.01 0 226.2359 0.01 0 227.1820 0.02 0 228.1848 0.01 0 228.5840 0.01 0 229.2287 0.17 2 230.2016 0.04 0 231.2291 0.21 2 232.2297 0.22 2 233.2192 0.13 1 233.5634 0.01 0 234.2147 0.02 0 237.1165 0.01 0 240.2371 0.01 0 241.2287 0.02 0 242.2409 0.01 0 243.2023 0.07 1 244.2525 0.01 0 245.2462 0.12 1 246.2662 0.48 5 247.2624 0.15 1 248.2056 0.02 0 249.3658 0.01 0 252.9370 0.01 0 253.8700 0.01 0 255.2705 0.01 0 257.2457 0.03 0 258.2603 0.02 0 259.3150 0.05 0 260.2960 0.17 2 261.3341 0.05 0 261.7465 0.01 0 262.3815 0.01 0 263.4143 0.01 0 265.1430 0.01 0 271.2736 0.03 0 272.2866 0.01 0 273.2929 0.03 0 274.2892 0.90 9 274.8677 0.01 0 275.3301 0.06 1 276.3427 0.02 0 283.2570 0.01 0 283.6584 0.01 0 284.3690 0.01 0 285.2943 0.01 0 286.3257 0.01 0 287.3482 0.06 1 288.3093 0.74 7 288.7693 0.01 0 289.3401 0.04 0 290.2387 0.02 0 294.3072 0.01 0 297.2648 0.01 0 299.3165 0.02 0 300.2755 0.03 0 301.3387 0.03 0 302.3438 0.90 9 302.9777 0.01 0 303.3684 0.02 0 303.7385 0.01 0 304.3543 0.03 0 310.9886 0.01 0 313.3700 0.01 0 314.3424 0.04 0 314.6559 0.01 0 315.3847 0.02 0 316.3780 1.01 10 316.8942 0.01 0 317.3909 0.04 0 318.3661 0.05 0 327.3964 0.01 0 328.3735 0.03 0 329.3863 0.03 0 330.4095 0.11 1 330.7723 0.01 0 331.4374 0.02 0 332.4723 0.01 0 333.4615 0.01 0 337.1416 0.01 0 339.3688 0.01 0 341.3870 0.02 0 342.4415 0.05 0 343.3598 0.05 0 344.4203 1.54 15 345.3972 0.01 0 346.0249 0.01 0 346.4361 0.04 0 346.7889 0.01 0 348.0251 0.01 0 348.6140 0.01 0 353.4743 0.01 0 355.3430 0.03 0 356.4575 0.06 1 357.4436 0.05 0 358.4574 2.61 26 359.4289 0.05 0 360.4818 0.05 0 361.1885 0.01 0 361.6302 0.01 0 362.8855 0.01 0 364.4938 0.01 0 367.4032 0.01 0 368.5586 0.01 0 369.3832 0.02 0 369.6237 0.01 0 369.8058 0.01 0 370.4770 0.06 1 371.5309 0.05 0 372.4794 0.68 7 373.4624 0.05 0 373.8943 0.01 0 374.5085 0.03 0 374.9851 0.01 0 376.1505 0.01 0 376.9777 0.01 0 378.4760 0.01 0 379.3534 0.01 0 380.7580 0.01 0 381.1429 0.01 0 381.4936 0.02 0 381.7708 0.01 0 383.5653 0.01 0 384.4557 0.07 1 385.4998 0.04 0 386.4764 0.06 1 387.5666 0.01 0 388.5421 0.01 0 390.1037 0.01 0 393.4991 0.01 0 393.8593 0.01 0 395.4272 0.01 0 396.4400 0.01 0 397.5115 0.05 0 397.9394 0.01 0 398.5131 0.07 1 399.5158 0.07 1 400.5256 0.02 0 402.6566 0.01 0 405.6982 0.01 0 406.0782 0.01 0 406.6246 0.01 0 407.0285 0.01 0 407.4063 0.02 0 407.9376 0.01 0 408.2799 0.01 0 408.8455 0.01 0 409.5967 0.02 0 410.5895 0.06 1 411.5480 0.29 3 412.5455 0.74 7 413.5511 0.57 6 414.5499 0.03 0 414.8798 0.01 0 415.2979 0.01 0 415.8638 0.01 0 416.6428 0.02 0 428.5503 99.97 999 430.0833 0.87 9 431.2193 0.28 3 432.4979 0.12 1 433.2083 0.06 1 //