MassBank Record: CA000173



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

ACCESSION: CA000173
RECORD_TITLE: (+)-gamma-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] CA000173.jpg

CH$NAME: gamma-Tocopherol CH$NAME: (+)-gamma-Tocopherol CH$COMPOUND_CLASS: Natural Product; Lipid; Tocopherol CH$FORMULA: C28H48O2 CH$EXACT_MASS: 416.36543 CH$SMILES: [C@H](CCC[C@@](C2)(C)Oc(c(C2)1)c(C)c(C)c(O)c1)(C)CCC[C@H](C)CCCC(C)C CH$IUPAC: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 CH$LINK: CHEBI 298402 CH$LINK: CHEMSPIDER 14266 CH$LINK: KEGG D02332 CH$LINK: PUBCHEM 14986
AC$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$FOCUSED_ION: BASE_PEAK 416.5011
PK$SPLASH: splash10-0gb9-2900500000-756c5b8975a2fd7b7edc PK$NUM_PEAK: 228 PK$PEAK: m/z int. rel.int. 15.0069 0.05 0 25.9927 0.10 1 26.9982 0.80 8 28.0056 0.13 1 29.0089 1.10 11 30.9793 0.01 0 36.9797 0.06 1 37.9932 0.19 2 38.9975 1.76 18 40.0015 0.27 3 41.0100 3.71 37 42.0161 0.44 4 43.0201 7.51 75 45.0095 0.03 0 48.9890 0.03 0 49.9980 0.24 2 51.0020 0.62 6 52.0074 0.31 3 53.0101 1.27 13 54.0231 0.34 3 55.0294 5.18 52 56.0384 0.76 8 57.0469 5.40 54 58.0163 0.04 0 60.9952 0.03 0 61.9996 0.09 1 63.0085 0.34 3 64.0086 0.10 1 65.0206 0.70 7 66.0110 0.29 3 67.0132 1.76 18 68.0243 0.40 4 69.0356 3.20 32 70.0500 0.29 3 71.0555 2.48 25 74.0017 0.06 1 75.0014 0.09 1 76.0105 0.08 1 77.0192 1.70 17 78.0205 0.38 4 79.0301 1.24 12 80.0261 0.21 2 81.0404 1.35 13 82.0350 0.14 1 83.0468 1.45 14 84.0597 0.04 0 85.0748 0.86 9 86.0132 0.01 0 87.0242 0.03 0 88.0053 0.03 0 89.0337 0.21 2 90.0357 0.10 1 91.0456 1.82 18 92.0451 0.12 1 93.0607 0.64 6 94.0381 0.17 2 95.0633 1.00 10 95.5499 0.04 0 96.0255 0.09 1 97.0788 0.72 7 98.0720 0.02 0 99.0815 0.03 0 101.0087 0.03 0 102.0319 0.10 1 103.0472 0.45 4 104.0371 0.15 1 105.0491 0.81 8 106.0479 0.11 1 107.0335 2.24 22 108.0371 0.45 4 109.0608 0.54 5 109.5418 0.02 0 110.0356 0.06 1 111.0420 0.64 6 112.0318 0.02 0 113.0901 0.03 0 114.0676 0.02 0 115.0326 0.52 5 116.0387 0.11 1 117.0471 0.28 3 118.0280 0.08 1 119.0385 0.50 5 120.0279 0.20 2 121.0332 2.22 22 122.0438 1.83 18 123.0512 0.88 9 124.0161 0.15 1 125.0472 0.16 2 126.0505 0.03 0 127.0442 0.15 1 128.0366 0.30 3 129.0450 0.24 2 130.0446 0.10 1 131.0355 0.45 4 132.0487 0.20 2 133.0403 0.46 5 134.0349 0.31 3 135.0464 3.08 31 136.0320 0.39 4 137.0377 2.49 25 138.0442 1.12 11 139.0569 0.15 1 140.0543 0.02 0 141.0740 0.16 2 142.0870 0.06 1 143.0845 0.14 1 144.0773 0.13 1 145.0785 0.68 7 146.0717 0.19 2 147.0732 0.82 8 148.0667 0.71 7 149.0783 1.47 15 150.0754 15.68 157 151.0851 82.73 827 152.0966 2.53 25 153.1039 0.06 1 154.1366 0.02 0 155.1014 0.07 1 156.1408 0.03 0 157.0960 0.18 2 158.0942 0.25 2 159.1072 0.48 5 160.0826 0.19 2 161.0826 1.34 13 162.0810 1.01 10 163.0865 2.49 25 164.0882 2.32 23 165.0982 1.07 11 166.0868 0.03 0 167.1230 0.02 0 169.0996 0.04 0 170.1386 0.03 0 171.0937 0.17 2 172.1041 0.27 3 173.1095 0.50 5 174.0836 0.45 4 175.0878 3.34 33 176.0914 1.51 15 177.0999 2.55 25 178.0990 0.13 1 179.1206 0.09 1 183.1355 0.03 0 184.1108 0.02 0 185.1297 0.09 1 186.1268 0.09 1 187.1222 0.40 4 188.1158 0.42 4 189.1142 4.71 47 190.1230 1.28 13 191.1333 14.16 142 192.1474 0.16 2 193.1197 0.02 0 198.1457 0.01 0 199.2003 0.04 0 200.2063 0.02 0 201.1694 0.25 2 202.1551 0.13 1 203.1767 0.76 8 204.1831 0.26 3 205.1920 0.99 10 206.1877 0.17 2 213.1928 0.01 0 215.1971 0.09 1 216.1887 0.02 0 217.1682 0.16 2 218.1882 0.14 1 219.1951 0.22 2 220.2123 0.05 0 229.2175 0.02 0 231.2166 0.05 0 232.2003 0.35 3 233.2133 0.11 1 234.2065 0.02 0 243.2549 0.02 0 245.2409 0.04 0 246.2189 0.08 1 247.2598 0.03 0 259.2504 0.03 0 260.2594 0.58 6 261.2653 0.04 0 262.3230 0.02 0 273.2363 0.02 0 274.2615 0.37 4 275.2060 0.03 0 276.2495 0.03 0 287.2955 0.04 0 288.2905 0.53 5 290.3326 0.05 0 301.2523 0.02 0 302.3120 0.86 9 303.3719 0.03 0 304.3034 0.03 0 313.3988 0.01 0 315.3559 0.03 0 316.3521 0.11 1 329.3742 0.03 0 330.3829 1.04 10 332.3401 0.02 0 343.4168 0.02 0 344.3842 0.56 6 345.4072 0.01 0 346.4189 0.04 0 356.4285 0.01 0 358.4338 0.48 5 359.4726 0.04 0 360.4336 0.06 1 363.8570 0.02 0 364.7517 0.02 0 365.3652 0.03 0 366.7379 0.03 0 367.4543 0.02 0 370.5306 0.01 0 372.4431 0.43 4 373.4679 0.34 3 374.4566 0.06 1 383.7133 0.02 0 385.4312 0.03 0 386.4524 0.06 1 387.5541 0.19 2 388.5824 0.02 0 398.5318 0.04 0 399.5258 0.26 3 400.5142 0.87 9 401.5932 0.62 6 402.3674 0.03 0 406.5508 0.03 0 407.2150 0.03 0 416.5011 99.97 999 //