MassBank Record: CA000171



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

ACCESSION: CA000171
RECORD_TITLE: alpha-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] CA000171.jpg

CH$NAME: alpha-Tocopherol CH$COMPOUND_CLASS: Natural Product; Lipid; Tocopherol CH$FORMULA: C29H50O2 CH$EXACT_MASS: 430.38108 CH$SMILES: O(C(CCCC(C)CCCC(C)CCCC(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1 CH$IUPAC: InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 CH$LINK: CHEBI 175628 CH$LINK: CHEMSPIDER 2032 CH$LINK: PUBCHEM 2116
AC$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$FOCUSED_ION: BASE_PEAK 430.4511
PK$SPLASH: splash10-00lr-4910600000-4d1dbec4d3c409800086 PK$NUM_PEAK: 927 PK$PEAK: m/z int. rel.int. 11.9439 0.01 0 12.9489 0.02 0 13.9573 0.04 0 14.9666 0.15 1 16.0025 0.01 0 24.0399 0.01 0 24.3668 0.01 0 24.9365 0.04 0 25.9334 0.33 3 26.4684 0.01 0 26.9475 2.25 22 27.9479 0.36 4 28.9575 2.25 22 29.8995 0.01 0 30.9347 0.06 1 35.4497 0.01 0 35.9149 0.03 0 36.6783 0.01 0 36.9255 0.21 2 37.2990 0.02 0 37.4511 0.01 0 37.7207 0.01 0 37.9259 0.36 4 38.3040 0.01 0 38.4545 0.01 0 38.9396 3.54 35 39.2240 0.01 0 39.3653 0.01 0 39.4574 0.01 0 39.5913 0.01 0 39.6852 0.01 0 39.9424 0.46 5 40.2030 0.01 0 40.4488 0.01 0 40.5468 0.01 0 40.7607 0.01 0 40.9521 6.78 68 41.1534 0.01 0 41.3437 0.01 0 41.9527 0.69 7 42.9568 11.71 117 43.1127 0.03 0 44.9395 0.06 1 45.9518 0.01 0 47.9023 0.01 0 48.3007 0.01 0 48.9067 0.05 0 49.2600 0.01 0 49.5337 0.01 0 49.6618 0.01 0 49.9296 0.60 6 50.3701 0.01 0 50.5039 0.01 0 50.6700 0.01 0 50.9371 1.42 14 51.0704 0.01 0 51.1995 0.01 0 51.3145 0.01 0 51.3998 0.01 0 51.9428 0.67 7 52.4687 0.01 0 52.9443 2.64 26 53.9522 0.62 6 54.6237 0.01 0 54.9579 7.03 70 55.2938 0.01 0 55.6793 0.01 0 55.9662 1.09 11 56.9798 7.81 78 57.2253 0.01 0 57.3637 0.01 0 57.9577 0.05 0 58.9494 0.05 0 59.9299 0.01 0 60.3329 0.01 0 60.9244 0.07 1 61.9328 0.25 2 62.1609 0.01 0 62.9315 0.70 7 63.1849 0.01 0 63.3375 0.01 0 63.9386 0.26 3 64.2082 0.02 0 64.3514 0.01 0 64.5221 0.02 0 64.6016 0.01 0 64.9443 1.47 15 65.1851 0.01 0 65.3729 0.01 0 65.6195 0.01 0 65.9326 0.42 4 66.0671 0.02 0 66.3056 0.01 0 66.4639 0.02 0 66.7303 0.02 0 66.9381 2.45 24 67.1909 0.02 0 67.9587 0.30 3 68.6704 0.01 0 68.9661 3.50 35 69.1238 0.02 0 69.9701 0.39 4 70.1329 0.01 0 70.7599 0.02 0 70.9840 3.14 31 71.2381 0.01 0 71.9563 0.01 0 72.9285 0.05 0 73.9306 0.15 1 74.4939 0.01 0 74.7356 0.01 0 74.9256 0.19 2 75.1161 0.01 0 75.1922 0.01 0 75.5656 0.01 0 75.9274 0.13 1 76.0770 0.02 0 76.2509 0.01 0 76.4858 0.02 0 76.9355 2.34 23 77.2743 0.01 0 77.4286 0.03 0 77.4990 0.01 0 77.6824 0.02 0 77.9429 0.46 5 78.1185 0.01 0 78.4101 0.03 0 78.4938 0.02 0 78.6991 0.01 0 78.9499 1.55 15 79.9505 0.18 2 80.9657 1.69 17 81.2687 0.01 0 81.4970 0.02 0 81.9521 0.28 3 82.4029 0.02 0 82.9690 1.24 12 84.0085 0.03 0 84.2856 0.02 0 84.9954 0.76 8 85.4368 0.03 0 85.5313 0.01 0 85.6781 0.01 0 85.9357 0.03 0 86.8117 0.03 0 86.9361 0.03 0 87.7255 0.01 0 87.9465 0.09 1 88.0710 0.01 0 88.9419 0.27 3 89.3444 0.01 0 89.4630 0.02 0 89.6453 0.02 0 89.9545 0.13 1 90.1480 0.01 0 90.2476 0.01 0 90.5107 0.01 0 90.9628 3.52 35 91.2795 0.01 0 91.4730 0.01 0 91.9682 0.24 2 92.2201 0.02 0 92.5005 0.02 0 92.6559 0.01 0 92.9764 1.04 10 93.9676 0.15 1 94.6587 0.03 0 94.9857 0.88 9 95.5063 0.02 0 95.6257 0.01 0 95.8507 0.01 0 95.9765 0.06 1 96.1033 0.01 0 97.0082 0.53 5 97.1895 0.01 0 97.3355 0.01 0 97.8052 0.01 0 97.9756 0.02 0 98.9844 0.08 1 100.4803 0.01 0 100.9383 0.06 1 101.6168 0.01 0 101.7484 0.01 0 101.9463 0.19 2 102.1326 0.01 0 102.4707 0.06 1 102.9579 0.52 5 103.2680 0.02 0 103.3862 0.02 0 103.6428 0.02 0 103.9489 0.23 2 104.1705 0.01 0 104.4126 0.02 0 104.5443 0.01 0 104.9663 0.99 10 105.3764 0.01 0 105.5303 0.02 0 105.6185 0.01 0 105.9740 0.15 1 106.1962 0.01 0 106.3247 0.01 0 106.6840 0.01 0 106.9683 1.05 10 107.3455 0.03 0 107.4438 0.02 0 107.6060 0.03 0 107.7923 0.03 0 107.9767 0.18 2 108.1184 0.03 0 108.4588 0.02 0 108.9747 0.56 6 109.3038 0.02 0 109.4235 0.01 0 109.5437 0.01 0 109.9376 0.12 1 110.2315 0.01 0 110.9816 0.18 2 111.2483 0.01 0 111.8728 0.02 0 111.9390 0.02 0 112.0290 0.03 0 112.1195 0.01 0 112.5557 0.02 0 112.6922 0.01 0 112.9184 0.05 0 113.0481 0.03 0 113.1575 0.01 0 113.3778 0.01 0 113.4501 0.01 0 113.5601 0.01 0 113.6908 0.01 0 113.9267 0.02 0 114.0977 0.01 0 114.4933 0.03 0 114.9437 1.03 10 115.2637 0.02 0 115.3734 0.02 0 115.4980 0.02 0 115.5685 0.01 0 115.9485 0.23 2 116.0965 0.02 0 116.2301 0.01 0 116.3410 0.01 0 116.4364 0.04 0 116.9549 0.51 5 117.3011 0.01 0 117.9372 0.11 1 118.3993 0.01 0 118.4915 0.01 0 118.5717 0.01 0 118.9529 0.85 8 119.2506 0.03 0 119.3573 0.02 0 119.6451 0.01 0 119.9489 0.20 2 120.1261 0.01 0 120.4156 0.02 0 120.9459 4.36 44 121.2387 0.01 0 121.3931 0.01 0 121.5336 0.01 0 121.9501 0.93 9 122.2121 0.01 0 122.3787 0.02 0 122.5684 0.01 0 122.9643 0.29 3 123.4440 0.01 0 123.9620 0.04 0 124.0497 0.02 0 124.6057 0.01 0 124.9482 0.35 3 125.2458 0.01 0 125.6199 0.01 0 125.7519 0.01 0 125.9549 0.05 0 126.4206 0.01 0 126.6473 0.02 0 126.9284 0.24 2 127.0616 0.03 0 127.2970 0.04 0 127.5611 0.01 0 127.9501 0.51 5 128.9538 0.26 3 129.6956 0.01 0 129.9372 0.07 1 130.2448 0.01 0 130.3654 0.02 0 130.6146 0.02 0 130.9452 0.59 6 131.1547 0.02 0 131.4551 0.01 0 131.9567 0.19 2 132.0982 0.01 0 132.5333 0.02 0 132.9464 0.67 7 133.4562 0.01 0 133.6870 0.02 0 133.9622 0.25 2 134.1622 0.01 0 134.3293 0.01 0 134.5191 0.03 0 134.9628 2.73 27 135.1599 0.03 0 135.3768 0.04 0 135.9668 2.24 22 136.4496 0.05 0 136.6104 0.02 0 136.9660 0.91 9 137.1817 0.03 0 137.2893 0.01 0 137.4000 0.03 0 137.5117 0.04 0 137.6289 0.05 0 137.9641 0.27 3 138.2790 0.01 0 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157.0035 0.20 2 157.2305 0.01 0 157.4020 0.01 0 157.6142 0.02 0 157.9851 0.13 1 158.2661 0.01 0 158.4208 0.01 0 158.6253 0.01 0 158.9908 0.82 8 159.4068 0.01 0 159.5775 0.01 0 159.9946 0.25 2 160.1989 0.02 0 160.4649 0.02 0 160.6692 0.03 0 160.9852 1.16 12 161.4093 0.01 0 161.5582 0.04 0 161.9825 1.37 14 162.1478 0.06 1 162.3343 0.05 0 162.4497 0.03 0 162.6048 0.04 0 162.9907 1.88 19 163.2927 0.07 1 163.9964 20.87 209 164.2640 0.16 2 165.0001 74.67 746 165.3195 0.08 1 165.6219 0.08 1 166.0086 0.50 5 166.2646 0.05 0 166.4696 0.06 1 166.6478 0.01 0 166.7986 0.01 0 166.9747 0.07 1 167.1147 0.02 0 167.2304 0.01 0 167.3384 0.03 0 167.4210 0.01 0 167.5833 0.01 0 167.7724 0.01 0 168.0235 0.01 0 168.1481 0.03 0 168.3093 0.02 0 168.9830 0.07 1 169.2147 0.01 0 169.4474 0.02 0 169.6667 0.02 0 169.9916 0.03 0 170.1737 0.01 0 170.4852 0.01 0 170.8014 0.01 0 171.0023 0.24 2 171.1943 0.01 0 171.4128 0.01 0 172.0104 0.35 3 172.2798 0.02 0 172.4569 0.02 0 172.6268 0.02 0 172.9952 0.58 6 173.2678 0.01 0 173.4840 0.02 0 173.9842 0.39 4 174.1454 0.05 0 174.3892 0.02 0 174.4799 0.03 0 174.5463 0.01 0 174.9840 2.13 21 175.2704 0.01 0 175.4499 0.01 0 175.6180 0.01 0 175.9875 1.96 20 176.3877 0.03 0 176.6083 0.04 0 176.9967 2.68 27 177.2755 0.03 0 177.5393 0.02 0 178.0120 0.96 10 178.4822 0.01 0 178.6360 0.02 0 178.9998 0.44 4 179.3034 0.03 0 179.4370 0.03 0 179.6902 0.01 0 179.9382 0.03 0 180.0464 0.04 0 180.1306 0.02 0 180.6065 0.01 0 180.8546 0.02 0 181.0268 0.02 0 181.3562 0.01 0 181.4436 0.02 0 181.6741 0.01 0 181.7943 0.01 0 182.0051 0.01 0 182.1305 0.02 0 182.3346 0.01 0 182.4507 0.02 0 182.9516 0.06 1 183.1093 0.02 0 183.3671 0.01 0 183.5072 0.01 0 183.7854 0.02 0 184.0401 0.03 0 184.6534 0.03 0 184.7691 0.03 0 185.0062 0.10 1 185.2382 0.01 0 185.5551 0.01 0 185.7261 0.01 0 186.0186 0.14 1 186.3378 0.01 0 186.4499 0.01 0 186.6799 0.02 0 187.0096 0.60 6 187.5418 0.01 0 187.9864 0.59 6 188.2416 0.02 0 188.5114 0.05 0 189.0058 3.13 31 189.5405 0.02 0 190.0137 1.82 18 190.2415 0.02 0 190.3418 0.02 0 190.4938 0.03 0 190.7028 0.02 0 191.0205 1.48 15 191.2489 0.03 0 191.4344 0.01 0 191.5740 0.02 0 191.8249 0.01 0 192.0162 0.05 0 192.3534 0.01 0 192.5594 0.01 0 192.8847 0.02 0 193.0573 0.04 0 193.7268 0.01 0 193.9889 0.01 0 194.9387 0.02 0 195.1826 0.01 0 195.6439 0.01 0 195.9580 0.02 0 196.2141 0.01 0 196.3078 0.01 0 196.9767 0.02 0 197.2160 0.01 0 197.6168 0.01 0 197.9794 0.02 0 198.1435 0.01 0 198.3683 0.01 0 198.6728 0.01 0 199.0629 0.06 1 199.4791 0.01 0 199.8687 0.02 0 200.0434 0.09 1 200.2888 0.01 0 200.4289 0.03 0 200.5364 0.01 0 200.7814 0.02 0 201.0500 0.36 4 201.3202 0.01 0 201.4435 0.02 0 201.5143 0.01 0 202.0360 0.38 4 202.2186 0.03 0 202.4312 0.01 0 203.0522 4.02 40 203.3431 0.04 0 203.4823 0.02 0 203.6382 0.02 0 204.0600 1.18 12 204.3599 0.02 0 204.6567 0.06 1 205.0759 8.49 85 205.3281 0.07 1 205.5278 0.09 1 205.6408 0.03 0 206.0681 0.09 1 206.4897 0.02 0 206.5943 0.01 0 207.0680 0.01 0 207.1773 0.01 0 207.4923 0.01 0 207.7574 0.01 0 208.5934 0.01 0 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