MassBank Record: CA000174



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

ACCESSION: CA000174
RECORD_TITLE: (+)-delta-Tocopherol; EI-EBEB; MS; POS
DATE: 2016.01.19 (2007.03.15, 2011.05.10)
AUTHORS: Akimoto NGraduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development, 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] CA000174.jpg

CH$NAME: delta-Tocopherol CH$NAME: (+)-delta-Tocopherol CH$COMPOUND_CLASS: Natural Product; Lipid; Tocopherol CH$FORMULA: C27H46O2 CH$EXACT_MASS: 402.34978 CH$SMILES: C([C@@]2(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)Cc(c1O2)cc(O)cc1C CH$IUPAC: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 CH$LINK: CHEMSPIDER 9948712 CH$LINK: PUBCHEM 11774029 CH$LINK: INCHIKEY GZIFEOYASATJEH-VHFRWLAGSA-N CH$LINK: COMPTOX DTXSID1046263
AC$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$FOCUSED_ION: BASE_PEAK 402.4948
PK$SPLASH: splash10-0f79-3900300000-b386c284d8df022747b4 PK$NUM_PEAK: 348 PK$PEAK: m/z int. rel.int. 11.9931 0.01 0 12.9846 0.01 0 13.9992 0.03 0 15.0065 0.08 1 22.2875 0.01 0 24.9878 0.03 0 25.9851 0.17 2 26.9925 1.20 12 27.9972 0.20 2 28.9970 1.63 16 30.9738 0.03 0 35.9660 0.01 0 36.9778 0.11 1 37.9730 0.29 3 38.9804 2.47 25 39.9853 0.47 5 40.9901 5.39 54 41.9927 0.65 6 42.9985 10.12 101 43.9769 0.01 0 44.9660 0.03 0 48.9654 0.03 0 49.9749 0.41 4 50.9783 0.89 9 51.9839 0.46 5 52.9838 1.81 18 53.9935 0.37 4 55.0014 8.62 86 55.4568 0.01 0 56.0102 1.28 13 57.0196 9.17 92 57.9908 0.06 1 58.9312 0.01 0 59.5470 0.01 0 59.9956 0.01 0 60.9725 0.05 0 61.9840 0.18 2 62.4374 0.01 0 62.9829 0.52 5 63.9825 0.20 2 64.9944 1.08 11 65.9878 0.57 6 66.9925 2.65 26 67.9920 0.93 9 69.0036 7.63 76 70.0127 0.50 5 71.0228 4.78 48 71.7521 0.01 0 72.0044 0.01 0 72.9101 0.02 0 73.9808 0.12 1 74.9904 0.13 1 75.3944 0.01 0 75.9886 0.10 1 76.9958 2.20 22 77.9979 0.52 5 79.0126 2.41 24 79.5199 0.01 0 80.0127 0.32 3 81.0113 2.86 29 81.4936 0.01 0 82.0036 0.24 2 83.0292 3.26 33 84.0285 0.07 1 85.0470 1.75 17 85.9961 0.03 0 86.9934 0.04 0 88.0066 0.03 0 88.5011 0.03 0 89.0160 0.33 3 90.0119 0.32 3 91.0230 2.24 22 92.0196 0.15 1 93.0237 0.80 8 94.0092 0.52 5 94.4914 0.01 0 95.0359 1.96 20 95.9937 0.31 3 97.0430 2.45 24 98.0131 0.06 1 99.0647 0.10 1 100.0218 0.01 0 100.9948 0.04 0 101.3480 0.01 0 102.0217 0.12 1 102.4836 0.03 0 103.0287 0.46 5 104.0156 0.09 1 105.0176 0.85 8 106.0150 0.26 3 107.0078 4.29 43 108.0087 2.58 26 109.0326 1.94 19 109.9928 0.12 1 111.0398 0.88 9 112.0221 0.02 0 113.0282 0.06 1 114.0058 0.03 0 115.0152 0.72 7 115.5322 0.01 0 116.0109 0.20 2 117.0265 0.35 3 117.9876 0.15 1 119.0023 0.66 7 119.9983 0.36 4 120.9992 5.30 53 121.9902 0.27 3 122.9893 2.47 25 123.4269 0.03 0 123.9826 1.49 15 124.4196 0.01 0 125.0269 0.41 4 126.0462 0.04 0 127.0294 0.26 3 128.0134 0.38 4 129.0335 0.37 4 129.5670 0.02 0 130.0113 0.11 1 131.0161 0.95 9 132.0076 0.29 3 133.0131 0.73 7 134.0043 0.44 4 135.0195 1.76 18 136.0032 22.22 222 137.0109 87.69 876 138.0205 8.45 84 139.0461 0.08 1 140.0298 0.01 0 141.0508 0.20 2 142.0655 0.07 1 143.0464 0.15 1 144.0463 0.32 3 145.0601 0.76 8 146.0512 0.22 2 147.0471 1.59 16 148.0386 1.76 18 149.0500 4.74 47 150.0530 5.36 54 151.0675 2.10 21 152.0709 0.08 1 153.0198 0.04 0 154.0785 0.02 0 155.0603 0.08 1 156.1172 0.02 0 157.0654 0.26 3 158.0735 0.45 4 159.0771 0.80 8 160.0617 0.56 6 161.0521 5.31 53 162.0512 1.64 16 163.0560 4.95 49 164.0541 0.35 3 165.0713 0.24 2 165.7439 0.01 0 166.1270 0.01 0 167.0662 0.01 0 167.5421 0.01 0 168.1723 0.01 0 169.0549 0.04 0 170.0417 0.02 0 170.6337 0.01 0 171.0764 0.15 1 172.0725 0.17 2 173.0774 0.62 6 174.0662 0.74 7 175.0596 7.24 72 176.0658 2.53 25 177.0715 31.48 315 178.0632 0.41 4 179.1039 0.08 1 180.0717 0.01 0 181.0905 0.01 0 182.0850 0.01 0 183.1068 0.02 0 184.1229 0.01 0 184.5373 0.01 0 185.1021 0.04 0 185.4026 0.01 0 186.1024 0.04 0 187.0927 0.51 5 188.0907 0.26 3 189.1016 1.57 16 190.1066 0.37 4 191.1183 3.01 30 192.1210 0.64 6 193.1272 0.03 0 194.1286 0.01 0 195.2021 0.01 0 196.1627 0.01 0 197.0871 0.01 0 198.2170 0.01 0 199.1463 0.02 0 200.1269 0.02 0 201.1444 0.16 2 202.1476 0.04 0 203.1564 0.36 4 204.1555 0.18 2 205.1608 0.52 5 206.1799 0.22 2 207.2534 0.01 0 207.7107 0.01 0 208.3055 0.01 0 209.2246 0.01 0 211.2136 0.01 0 212.1470 0.01 0 213.1767 0.02 0 215.1713 0.03 0 216.0975 0.01 0 217.1702 0.11 1 218.1586 0.44 4 219.1671 0.17 2 219.5277 0.01 0 220.1759 0.06 1 221.0835 0.01 0 221.3073 0.01 0 222.3471 0.01 0 223.1036 0.01 0 226.3047 0.01 0 226.9195 0.01 0 229.1783 0.02 0 230.1540 0.01 0 231.1898 0.06 1 232.1682 0.12 1 232.5815 0.01 0 233.2171 0.04 0 234.1855 0.02 0 235.1373 0.01 0 243.2188 0.01 0 244.2375 0.01 0 245.2207 0.06 1 246.2147 0.72 7 247.2152 0.05 0 248.2022 0.04 0 249.1716 0.01 0 251.1530 0.01 0 257.1782 0.01 0 259.2606 0.04 0 260.2363 0.54 5 261.2176 0.03 0 262.2536 0.11 1 263.3668 0.01 0 264.2370 0.01 0 269.3665 0.01 0 271.1669 0.01 0 272.2639 0.01 0 273.2810 0.04 0 274.2413 0.66 7 274.8011 0.01 0 275.3030 0.02 0 276.2457 0.10 1 277.2234 0.01 0 278.5388 0.01 0 285.1453 0.01 0 285.5783 0.01 0 286.3430 0.01 0 287.3518 0.02 0 288.2709 1.36 14 289.2409 0.03 0 290.2554 0.08 1 291.3512 0.01 0 292.3698 0.01 0 297.3666 0.01 0 299.3180 0.01 0 300.3514 0.01 0 301.3121 0.04 0 302.2898 0.11 1 302.7148 0.01 0 303.3174 0.01 0 304.3270 0.01 0 305.1994 0.01 0 313.3640 0.01 0 314.3311 0.01 0 315.0055 0.01 0 315.4230 0.04 0 316.3321 1.46 15 317.2835 0.02 0 317.5331 0.01 0 318.3620 0.04 0 318.8114 0.01 0 319.3581 0.01 0 320.3533 0.01 0 327.5871 0.01 0 328.3391 0.01 0 329.3915 0.03 0 330.3594 0.84 8 331.2968 0.02 0 332.3739 0.08 1 333.4521 0.01 0 334.4015 0.02 0 334.6184 0.01 0 335.0365 0.01 0 335.4133 0.01 0 336.7555 0.01 0 337.2658 0.01 0 337.8491 0.01 0 338.5098 0.01 0 340.5842 0.01 0 341.4812 0.01 0 342.3200 0.01 0 343.4164 0.03 0 344.3751 0.71 7 345.3975 0.03 0 345.8711 0.01 0 346.4062 0.08 1 346.9381 0.01 0 347.2804 0.01 0 348.0498 0.01 0 348.3614 0.02 0 349.4149 0.02 0 350.9444 0.02 0 351.5688 0.01 0 351.9675 0.01 0 353.0054 0.02 0 353.9459 0.02 0 354.3299 0.01 0 354.6948 0.02 0 355.2269 0.02 0 355.7845 0.01 0 356.3166 0.01 0 356.5970 0.01 0 357.4456 0.02 0 358.4043 0.71 7 359.4583 0.23 2 360.4193 0.07 1 364.8040 0.01 0 365.5600 0.01 0 365.9655 0.02 0 366.4347 0.02 0 367.3993 0.01 0 369.1277 0.02 0 370.5590 0.03 0 371.5234 0.04 0 372.4594 0.05 0 373.5289 0.63 6 374.4290 0.01 0 382.2954 0.02 0 383.4282 0.03 0 384.5940 0.07 1 385.4821 0.23 2 386.4572 1.11 11 387.5713 1.21 12 388.4798 0.05 0 389.0925 0.01 0 389.5251 0.01 0 390.0329 0.01 0 391.2840 0.01 0 402.4948 99.97 999 405.3882 0.38 4 //

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