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 (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] 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$LINK: PUBCHEM 11774029
AC$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 //