MassBank Record: CA000055



 Eschscholtzxanthin; FAB-EBEB; MS2; m/z: 566.41; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000055
RECORD_TITLE: Eschscholtzxanthin; FAB-EBEB; MS2; m/z: 566.41; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, 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
PUBLICATION: Takashi Maoka, Yoshihiro Ito, Yasuhiro Fujiwara and Keiji Hashimoto, Structures and Antioxidative Activity of retro Carotenoids from the Berries of the Japanese Yew (in Japanese), Taxus cuspidata, Journal of Japan Oil Chemists' Society, 45, 641-646 (1996).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000055.jpg

CH$NAME: Eschscholtzxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O2 CH$EXACT_MASS: 566.41238 CH$SMILES: OC(C=1)CC(C)(C)C(=CC=C(C=CC=C(C)C=CC=CC(=CC=CC(=CC=C(C(C)(C)2)C(=CC(O)C2)C)C)C)C)C1C CH$IUPAC: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1 CH$LINK: CAS 472-75-3 CH$LINK: LIPIDBANK VCA0021 CH$LINK: NIKKAJI J277.884J
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 % AC$MASS_SPECTROMETRY: IONIZATION FAB AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 119.0876 MS$FOCUSED_ION: PRECURSOR_M/Z 566.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0876). set 999 for peak(m/z=566.4211,rel=4583).
PK$SPLASH: splash10-014i-2920020000-5a505ba134873923abe8 PK$NUM_PEAK: 722 PK$PEAK: m/z int. rel.int. 11.9724 0.01 0 13.0050 0.01 0 14.0184 0.01 0 15.0266 0.10 5 22.9853 0.17 8 25.0075 0.01 0 26.0150 0.10 5 27.0256 1.03 47 28.0355 0.12 6 29.0340 0.90 41 30.0187 0.01 0 31.0218 0.15 7 36.5975 0.01 0 37.0094 0.08 4 37.2139 0.01 0 38.0173 0.32 15 39.0258 2.19 100 39.5781 0.02 1 40.0316 0.20 9 40.5187 0.01 0 41.0399 4.91 225 42.0153 0.09 4 42.3364 0.01 0 43.0317 5.16 237 44.0375 0.06 3 45.0367 0.15 7 47.0739 0.01 0 49.0194 0.04 2 49.3659 0.01 0 50.0146 0.57 26 51.0280 1.34 61 52.0372 0.42 19 53.0385 2.82 129 54.0521 0.14 6 55.0495 6.39 293 56.0611 0.15 7 57.0572 1.16 53 57.8229 0.01 0 58.0742 0.07 3 59.0532 1.70 78 59.7076 0.01 0 60.0239 0.06 3 60.4933 0.02 1 60.9824 0.04 2 61.2711 0.01 0 62.0306 0.32 15 63.0456 1.15 53 63.5205 0.02 1 64.0377 0.23 11 64.4411 0.02 1 65.0409 2.30 105 66.0517 0.45 21 67.0532 3.61 166 67.4446 0.01 0 68.0442 0.18 8 69.0520 5.93 272 69.5730 0.04 2 70.0478 0.07 3 71.0470 0.90 41 71.6106 0.02 1 72.0254 0.01 0 73.0363 0.07 3 74.0150 0.27 12 75.0423 0.59 27 75.3855 0.04 2 75.6736 0.05 2 76.0791 0.25 11 77.0425 7.78 357 78.0472 1.33 61 79.0536 6.83 313 80.0605 0.93 43 81.0640 6.68 306 82.0338 0.37 17 82.4733 0.01 0 83.0629 2.31 106 83.4519 0.03 1 84.0683 0.05 2 85.0726 0.78 36 86.0426 0.26 12 87.0341 0.24 11 88.0497 0.12 6 88.4781 0.04 2 89.0512 1.09 50 89.4768 0.11 5 90.0551 0.32 15 91.0651 16.56 759 91.6687 0.02 1 92.0737 1.36 62 93.0794 10.65 488 94.0779 0.76 35 95.0795 6.53 299 95.5493 0.03 1 96.0728 0.35 16 97.0902 1.21 55 98.0460 0.28 13 99.1054 0.17 8 99.4890 0.01 0 100.0127 0.03 1 101.0448 0.29 13 101.4547 0.10 5 102.0854 0.80 37 103.0728 2.97 136 103.6488 0.04 2 104.0647 1.27 58 105.0861 21.16 970 106.0961 1.38 63 107.1014 10.59 486 108.1038 1.06 49 109.0998 6.27 287 109.6662 0.04 2 110.0816 0.49 22 110.6569 0.01 0 111.0890 3.92 180 112.0753 0.09 4 113.0538 0.25 11 113.4528 0.13 6 114.0432 0.26 12 115.0715 9.26 425 115.4892 0.15 7 116.0773 3.63 166 117.0712 8.68 398 118.0760 1.58 72 119.0876 21.79 999 120.0805 2.08 95 121.0869 12.80 587 121.5284 0.12 6 122.0757 2.26 104 123.0808 4.64 213 124.0805 0.41 19 125.0855 1.16 53 126.0484 0.51 23 126.4589 0.06 3 127.0723 3.56 163 128.0662 11.03 506 129.0709 11.94 547 130.0809 5.44 249 130.5454 0.09 4 131.0785 12.27 563 132.0773 2.56 117 133.0896 12.62 579 134.0784 1.41 65 135.0793 9.19 421 136.0884 0.61 28 137.0821 8.92 409 138.0382 0.37 17 138.6008 0.15 7 139.0492 1.32 61 139.5282 0.05 2 140.0516 0.73 33 141.0675 9.69 444 142.0706 8.99 412 143.0817 15.84 726 144.0855 5.84 268 145.0917 17.71 812 146.0906 2.57 118 147.0946 8.28 380 147.5329 0.15 7 148.0995 0.72 33 149.1040 3.28 150 149.6046 0.06 3 150.1318 0.51 23 150.5184 0.11 5 151.0991 2.00 92 152.0840 3.64 167 153.0852 5.02 230 154.0999 2.55 117 155.1043 9.48 435 156.1095 6.89 316 157.1170 16.72 767 158.1324 3.49 160 159.1332 11.38 522 160.1123 1.36 62 160.6246 0.11 5 161.1259 4.16 191 162.1306 0.58 27 163.1332 1.19 55 164.0900 0.58 27 165.1096 6.67 306 165.5830 0.13 6 166.1160 2.82 129 167.1245 6.30 289 168.1430 2.69 123 169.1287 9.85 452 170.1519 4.16 191 171.1447 9.23 423 172.1354 2.18 100 173.1409 8.41 386 174.1400 0.92 42 175.1526 3.78 173 176.0907 0.96 44 177.1458 1.44 66 178.1121 3.82 175 179.1132 6.67 306 180.1092 3.12 143 181.1215 8.41 386 182.1146 3.53 162 182.5664 0.18 8 183.1253 7.30 335 183.5689 0.21 10 184.1367 1.78 82 185.1344 5.06 232 186.1356 1.15 53 187.1274 2.36 108 188.1613 0.49 22 189.1070 3.26 149 190.1034 0.92 42 191.1047 3.51 161 192.1180 3.29 151 193.1089 6.87 315 194.1205 4.05 186 195.1154 8.49 389 196.1237 2.26 104 197.1370 7.50 344 198.1205 1.18 54 198.6945 0.09 4 199.1464 3.15 144 200.1396 0.77 35 200.5370 0.08 4 201.1362 1.91 88 202.1132 2.42 111 203.1065 3.11 143 204.1263 1.12 51 205.1206 3.52 161 206.1111 2.55 117 207.1208 5.68 260 208.1282 2.44 112 209.1432 7.82 359 210.1399 1.73 79 211.1429 3.63 166 211.5656 0.21 10 212.1463 0.72 33 213.1386 1.80 83 214.1604 0.53 24 215.1376 2.49 114 216.1269 1.09 50 217.1530 2.58 118 217.5841 0.20 9 218.1504 1.20 55 218.5759 0.14 6 219.1642 3.00 138 220.1756 2.02 93 220.5622 0.13 6 221.1728 3.93 180 222.1720 1.53 70 223.1773 3.39 155 223.7348 0.09 4 224.2210 0.68 31 225.1908 2.56 117 226.1959 1.05 48 227.2015 1.25 57 228.1228 0.73 33 229.1694 1.80 83 230.1766 1.18 54 231.1579 2.41 110 232.1776 0.94 43 233.1714 2.97 136 233.5736 0.14 6 234.1772 1.36 62 234.5242 0.14 6 235.1805 2.52 116 236.2089 0.73 33 237.2042 1.98 91 238.1750 0.46 21 239.1768 1.83 84 240.2140 0.59 27 240.5764 0.16 7 241.1742 1.29 59 242.1493 0.70 32 243.1861 1.38 63 243.5884 0.10 5 244.1707 0.89 41 245.1877 1.73 79 246.1890 0.95 44 247.2097 2.20 101 248.2014 0.72 33 249.1950 1.70 78 250.1741 0.45 21 250.5803 0.11 5 251.2446 1.24 57 251.7183 0.12 6 252.1774 0.50 23 252.6410 0.12 6 253.2177 1.50 69 254.2288 0.33 15 255.1915 0.89 41 256.2000 0.46 21 256.7506 0.08 4 257.2205 1.03 47 258.1723 0.81 37 258.5705 0.13 6 259.1964 1.78 82 260.1605 0.67 31 261.1867 1.64 75 262.2278 0.41 19 263.2281 1.18 54 264.2155 0.40 18 264.5054 0.07 3 264.7365 0.06 3 265.2340 0.91 42 266.2072 0.46 21 267.2012 0.97 44 267.6667 0.05 2 268.2589 0.39 18 269.2314 1.03 47 269.7782 0.17 8 270.2366 0.63 29 271.2333 1.26 58 272.2560 0.39 18 273.2057 1.17 54 273.6122 0.08 4 274.1895 0.67 31 274.7434 0.20 9 275.2414 1.14 52 275.5774 0.16 7 276.2479 0.46 21 277.2237 0.83 38 278.2307 0.35 16 278.5226 0.12 6 279.2527 0.69 32 280.2203 0.40 18 281.2148 0.88 40 281.7992 0.08 4 282.2243 0.52 24 283.2296 0.97 44 283.7271 0.07 3 284.2425 0.71 33 285.2040 0.78 36 286.2928 0.29 13 287.2473 0.76 35 288.2076 0.28 13 288.7021 0.04 2 289.2424 0.68 31 289.7089 0.05 2 290.2139 0.23 11 291.2875 0.64 29 292.2521 0.34 16 293.2538 0.59 27 294.1523 0.38 17 294.5543 0.04 2 295.2476 0.54 25 296.2441 0.38 17 296.6315 0.05 2 297.2334 0.48 22 297.7451 0.08 4 298.2392 0.28 13 299.2481 0.89 41 300.2218 0.32 15 301.2253 0.50 23 301.7642 0.02 1 302.2912 0.12 6 303.2670 0.40 18 304.2667 0.19 9 304.6844 0.05 2 305.2399 0.60 28 306.2059 0.17 8 307.2062 0.34 16 308.2067 0.26 12 308.7285 0.05 2 309.2726 0.37 17 310.2513 0.31 14 311.2391 0.35 16 311.6974 0.03 1 312.3131 0.15 7 312.7864 0.02 1 313.2627 0.38 17 314.2273 0.10 5 315.2514 0.51 23 316.2787 0.32 15 316.6930 0.09 4 317.3033 0.51 23 318.2657 0.20 9 318.7796 0.04 2 319.2891 0.32 15 319.7868 0.03 1 320.2340 0.15 7 321.2801 0.54 25 322.2982 0.16 7 323.2778 0.33 15 324.2576 0.19 9 325.2405 0.46 21 325.6912 0.04 2 326.4230 0.15 7 326.9064 0.07 3 327.2873 0.49 22 328.1904 0.21 10 328.7037 0.05 2 329.2574 0.37 17 330.2813 0.24 11 331.2694 0.45 21 332.2797 0.17 8 333.2798 0.48 22 334.3514 0.29 13 334.6963 0.08 4 335.2909 0.45 21 336.2900 0.34 16 336.8922 0.06 3 337.2759 0.45 21 337.8976 0.08 4 338.3155 0.10 5 339.3151 0.18 8 340.2926 0.09 4 341.2910 0.46 21 341.7211 0.09 4 342.4117 0.15 7 342.8388 0.04 2 343.2988 0.31 14 344.3856 0.18 8 345.3355 0.30 14 345.7837 0.06 3 346.2439 0.15 7 346.5760 0.06 3 346.7517 0.02 1 347.2879 0.40 18 348.2845 1.15 53 349.3006 0.29 13 350.2810 0.15 7 351.2244 0.14 6 352.0218 0.06 3 352.4258 0.10 5 353.2188 0.37 17 353.9777 0.08 4 354.3311 0.08 4 355.2153 0.27 12 356.2593 0.12 6 356.6978 0.06 3 357.3616 0.23 11 357.6943 0.08 4 358.2684 0.15 7 359.3492 0.24 11 360.2393 0.35 16 361.3084 0.53 24 362.3032 0.45 21 362.7387 0.05 2 363.2980 0.18 8 364.4258 0.07 3 365.3613 0.17 8 366.2656 0.06 3 366.6655 0.04 2 367.2759 0.15 7 368.3521 0.16 7 368.7477 0.02 1 369.3761 0.28 13 370.2898 0.18 8 371.3813 0.15 7 371.8234 0.03 1 372.3339 0.24 11 373.3212 0.29 13 373.6717 0.09 4 374.3460 0.33 15 374.7920 0.04 2 375.2754 0.25 11 375.6439 0.06 3 376.3243 0.23 11 377.1719 0.17 8 378.1792 0.12 6 379.3808 0.10 5 380.2854 0.13 6 381.2797 0.25 11 381.5843 0.10 5 382.2846 0.10 5 382.6161 0.04 2 383.3270 0.20 9 384.2873 0.07 3 384.8967 0.04 2 385.3598 0.27 12 385.6511 0.10 5 386.4369 0.13 6 387.3109 0.31 14 387.8369 0.05 2 388.4196 0.08 4 388.7664 0.01 0 389.2730 0.15 7 390.3730 0.06 3 390.5822 0.02 1 391.3625 0.10 5 391.8080 0.02 1 392.2700 0.11 5 393.2253 0.10 5 393.4750 0.11 5 394.3453 0.27 12 395.2276 0.17 8 395.5836 0.05 2 396.4660 0.16 7 397.4158 0.30 14 398.3493 0.18 8 399.3861 0.14 6 399.6375 0.06 3 400.4276 0.27 12 401.3389 0.31 14 401.9211 0.10 5 402.4105 0.83 38 403.3205 0.16 7 404.3136 0.14 6 404.5645 0.04 2 405.2486 0.14 6 405.5862 0.05 2 406.2241 0.05 2 407.0727 0.05 2 407.4492 0.07 3 408.3682 0.78 36 408.8733 0.06 3 409.3380 0.13 6 409.5039 0.07 3 409.8402 0.05 2 410.3603 0.23 11 410.6084 0.07 3 411.4275 0.27 12 412.3961 0.23 11 413.3589 1.43 66 414.3667 0.62 28 415.3177 0.34 16 416.3316 0.15 7 416.5768 0.15 7 417.3246 0.09 4 417.9468 0.04 2 418.3178 0.14 6 418.7187 0.04 2 419.4367 0.13 6 420.4989 0.14 6 421.3747 0.12 6 422.4433 0.12 6 423.3819 0.13 6 423.5897 0.07 3 423.8901 0.03 1 424.5135 0.13 6 425.4852 0.11 5 426.3569 0.39 18 427.3691 0.56 26 428.3979 0.42 19 429.3686 0.25 11 430.1777 0.05 2 430.6040 0.02 1 431.3369 0.12 6 431.7258 0.03 1 431.9532 0.04 2 432.4334 0.21 10 433.4448 0.21 10 434.3934 0.20 9 435.0054 0.16 7 435.4752 0.13 6 435.7266 0.02 1 436.1801 0.07 3 436.7607 0.15 7 437.7111 0.19 9 438.4101 0.27 12 439.5238 0.25 11 440.1809 0.10 5 440.6405 0.18 8 441.3652 0.08 4 441.8443 0.08 4 442.3489 0.13 6 442.7846 0.02 1 443.4360 0.13 6 443.8178 0.03 1 444.3599 0.11 5 444.9126 0.02 1 445.3394 0.06 3 445.7333 0.02 1 446.4343 0.11 5 446.7758 0.07 3 447.4229 0.10 5 448.3202 0.12 6 449.0843 0.06 3 449.5382 0.12 6 450.0551 0.13 6 450.5136 0.07 3 451.2898 0.15 7 451.5909 0.13 6 451.8127 0.07 3 452.4121 0.23 11 453.2589 0.22 10 454.2226 0.19 9 455.1354 0.21 10 455.7087 0.16 7 456.6635 0.29 13 457.5614 0.26 12 457.8862 0.10 5 458.3263 0.12 6 458.8262 0.05 2 459.3471 0.24 11 459.6854 0.10 5 460.3965 2.59 119 461.3156 0.10 5 461.8696 0.09 4 462.5119 0.06 3 463.3878 0.14 6 464.3222 0.10 5 465.4229 0.19 9 466.0024 0.04 2 466.2960 0.05 2 466.6898 0.06 3 467.3414 0.13 6 468.2491 0.09 4 468.7194 0.11 5 469.0475 0.10 5 469.4879 0.05 2 469.8250 0.07 3 470.3313 0.12 6 471.0879 0.10 5 471.5449 0.09 4 472.3914 0.67 31 473.1781 0.17 8 474.3904 4.23 194 475.3990 0.24 11 475.8696 0.10 5 476.2802 0.06 3 476.6984 0.05 2 477.6307 0.17 8 478.6470 0.07 3 479.3366 0.07 3 479.6304 0.04 2 480.0577 0.07 3 480.6783 0.08 4 481.0592 0.03 1 481.6379 0.07 3 481.8208 0.03 1 482.2002 0.09 4 482.5780 0.15 7 483.4450 0.08 4 484.5231 0.07 3 485.4920 0.09 4 485.8589 0.09 4 486.4160 0.41 19 487.4074 0.72 33 488.3330 0.05 2 488.5817 0.02 1 489.3486 0.06 3 489.8624 0.04 2 490.1350 0.02 1 490.5395 0.07 3 490.8031 0.02 1 491.4113 0.13 6 492.4226 0.48 22 493.2766 0.12 6 493.6871 0.06 3 494.5472 0.17 8 494.9788 0.08 4 495.6396 0.06 3 496.3994 0.07 3 496.6511 0.05 2 497.9745 0.04 2 498.5335 0.07 3 499.4313 0.04 2 499.9529 0.05 2 500.4401 0.06 3 500.8539 0.10 5 501.6424 0.08 4 501.9857 0.09 4 502.4174 0.05 2 502.8747 0.05 2 503.5238 0.11 5 504.1191 0.09 4 504.4114 0.07 3 504.6408 0.05 2 505.0082 0.04 2 505.8539 0.07 3 506.4057 0.11 5 507.2755 0.14 6 507.5559 0.14 6 508.4557 0.12 6 509.1434 0.07 3 509.4830 0.15 7 510.4271 0.28 13 511.2216 0.03 1 511.6091 0.02 1 512.4232 0.05 2 512.9080 0.03 1 513.3120 0.01 0 514.1066 0.03 1 514.5511 0.03 1 514.9807 0.05 2 515.3009 0.13 6 515.6451 0.07 3 515.9430 0.03 1 516.4878 0.03 1 516.8470 0.05 2 517.3469 0.08 4 518.0280 0.07 3 518.5010 0.08 4 519.4531 0.15 7 519.9426 0.03 1 520.5623 0.10 5 521.4711 0.60 28 522.1418 0.23 11 522.6824 0.12 6 523.0013 0.14 6 523.4205 0.21 10 524.3444 0.21 10 526.0680 0.19 9 526.5233 0.21 10 527.3679 0.23 11 528.4837 0.17 8 528.8417 0.13 6 529.1757 0.17 8 529.4258 0.14 6 530.3710 0.21 10 530.8218 0.14 6 531.5499 0.27 12 533.4315 2.15 99 534.0487 0.19 9 534.4922 0.11 5 535.3777 0.24 11 535.9471 0.02 1 536.5749 0.41 19 537.3885 0.12 6 538.0524 0.07 3 538.6893 0.28 13 539.3427 0.38 17 540.8803 0.56 26 547.5435 2.49 114 548.5540 21.04 965 549.5226 2.91 133 550.4223 0.96 44 551.5065 5.67 260 553.4073 0.37 17 554.0915 0.43 20 566.4211 99.96 999 568.4913 8.84 405 569.4095 4.51 207 570.4792 1.83 84 571.9100 0.78 36 573.2479 0.33 15 //