MassBank Record: CA000099



 Rhodoxanthin; FAB-EBEB; MS2; m/z: 562.38; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000099
RECORD_TITLE: Rhodoxanthin; FAB-EBEB; MS2; m/z: 562.38; [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, Taxus cuspidata (in Japanese), Journal of Japan Oil Chemists' Society, 45, 641-646 (1996).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000099.jpg

CH$NAME: Rhodoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H50O2 CH$EXACT_MASS: 562.38108 CH$SMILES: C(C=CC(=CC=CC(=CC=C(C=2C)C(C)(C)CC(C2)=O)C)C)=CC(=CC=CC(=CC=C(C=1C)C(C)(C)CC(C1)=O)C)C CH$IUPAC: InChI=1S/C40H50O2/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/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24- CH$LINK: CAS 116-30-3 CH$LINK: LIPIDBANK VCA0022
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$FOCUSED_ION: BASE_PEAK 547.4731 MS$FOCUSED_ION: PRECURSOR_M/Z 562.38 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=547.4731). set 999 for peak(m/z=562.4346,rel=3675).
PK$SPLASH: splash10-03di-1930020000-c29cfb2c239b6e13933d PK$NUM_PEAK: 680 PK$PEAK: m/z int. rel.int. 4.6597 0.01 0 14.0229 0.02 1 15.0307 0.04 1 22.9934 0.03 1 25.0308 0.01 0 26.0244 0.11 4 27.0322 0.93 34 28.0432 0.09 3 29.0481 0.73 27 30.0040 0.01 0 31.0039 0.02 1 35.0186 0.01 0 36.2413 0.01 0 37.0156 0.12 4 37.6669 0.01 0 38.0163 0.36 13 39.0348 2.85 105 40.0445 0.45 17 41.0506 4.39 161 42.0331 0.11 4 43.0462 2.71 100 44.0615 0.01 0 44.6908 0.01 0 45.0455 0.06 2 48.1897 0.01 0 49.0260 0.08 3 49.4193 0.01 0 50.0253 0.85 31 50.4000 0.01 0 51.0361 2.18 80 52.0450 0.69 25 52.5022 0.01 0 53.0504 3.56 131 54.0366 0.10 4 55.0652 5.01 184 56.0719 0.18 7 57.0801 0.58 21 58.0496 0.02 1 58.7784 0.01 0 59.0674 0.12 4 60.0039 0.02 1 61.0343 0.13 5 62.0375 0.72 26 63.0496 2.11 78 63.4554 0.01 0 64.0554 0.32 12 64.5562 0.03 1 65.0604 3.13 115 66.0671 0.54 20 66.5422 0.01 0 67.0622 3.79 139 67.5701 0.01 0 68.0598 0.09 3 69.0635 4.15 153 69.7366 0.01 0 70.1009 0.02 1 70.2881 0.01 0 70.6483 0.01 0 71.0562 0.13 5 72.0765 0.01 0 73.0637 0.04 1 74.0358 0.51 19 75.0649 0.91 33 75.6914 0.06 2 76.0518 0.50 18 77.0528 9.42 346 78.0668 2.05 75 78.4583 0.06 2 79.0676 7.26 267 79.6580 0.01 0 80.0700 0.64 24 81.0815 5.00 184 82.0796 0.15 6 83.0691 3.23 119 83.6887 0.02 1 83.9982 0.02 1 85.0533 0.25 9 86.0454 0.27 10 87.0412 0.41 15 87.7268 0.02 1 88.0509 0.17 6 89.0949 1.19 44 90.0904 0.47 17 91.0844 19.60 721 92.0921 1.51 56 93.0970 8.80 324 94.0973 0.56 21 95.0928 3.33 122 96.0983 0.10 4 96.5798 0.01 0 97.1149 0.38 14 98.0959 0.19 7 99.0828 0.25 9 99.3966 0.01 0 100.1198 0.04 1 100.6287 0.02 1 101.1198 0.38 14 102.0784 1.41 52 103.0938 4.30 158 104.1006 1.94 71 105.1066 20.73 762 106.1077 1.69 62 107.1158 6.97 256 107.6420 0.07 3 108.1079 0.74 27 108.4765 0.03 1 109.1031 4.52 166 110.0840 0.31 11 111.0890 0.45 17 111.9999 0.05 2 113.0732 0.26 10 113.3595 0.08 3 114.0883 0.54 20 115.0797 12.59 463 116.0912 4.42 163 117.0935 9.11 335 118.0865 1.72 63 119.1038 16.16 594 120.1011 1.56 57 121.0997 7.79 286 122.0957 1.01 37 122.5584 0.03 1 123.0889 1.73 64 124.0510 0.28 10 125.1051 1.28 47 125.5818 0.09 3 126.0711 0.68 25 127.0830 5.51 203 128.0800 15.04 553 129.0822 16.13 593 130.0885 5.44 200 131.0945 12.80 471 132.1073 2.44 90 133.1048 9.40 346 134.1048 0.86 32 135.0924 11.48 422 136.0907 0.88 32 136.5560 0.05 2 137.0984 2.75 101 138.1017 0.29 11 139.0785 1.85 68 139.5191 0.08 3 140.0840 0.86 32 141.0849 12.26 451 142.0938 9.97 367 143.1037 16.37 602 144.1036 5.88 216 145.1100 14.72 541 146.1063 2.88 106 147.1189 9.34 343 148.1102 1.12 41 149.1232 5.28 194 150.1052 0.67 25 151.1299 6.31 232 152.1067 5.81 214 153.1039 7.71 283 154.1201 3.42 126 155.1219 11.68 429 156.1301 7.51 276 157.1350 13.43 494 158.1281 3.97 146 159.1403 10.58 389 160.1407 3.09 114 161.1503 5.72 210 162.1101 0.43 16 163.1522 1.29 47 164.1529 0.77 28 165.1319 12.83 472 166.1383 4.34 160 167.1484 8.79 323 168.1405 3.20 118 169.1560 9.95 366 170.1595 4.39 161 171.1581 8.94 329 172.1475 3.13 115 173.1574 7.08 260 174.1454 1.24 46 175.1665 5.57 205 176.1360 1.17 43 177.1302 1.23 45 177.5383 0.28 10 178.1251 6.56 241 179.1291 10.63 391 180.1451 4.40 162 181.1348 9.14 336 182.1521 3.62 133 183.1458 8.66 318 184.1473 2.42 89 185.1466 6.37 234 186.1307 2.27 83 187.1383 4.12 151 188.1436 0.73 27 189.1324 6.11 225 190.1260 1.88 69 191.1331 6.59 242 192.1378 4.36 160 193.1346 7.98 293 194.1347 3.89 143 195.1469 9.88 363 196.1410 3.42 126 197.1471 8.10 298 198.1322 1.70 63 199.1422 7.30 268 200.1369 1.00 37 201.1537 3.80 140 202.1222 3.41 125 203.1357 4.53 167 204.1353 1.70 63 205.1369 4.68 172 206.1519 3.36 124 207.1559 7.00 257 208.1546 3.18 117 209.1581 7.26 267 210.1577 2.07 76 211.1679 6.56 241 212.1858 0.94 35 213.1623 6.50 239 214.1825 0.58 21 215.1685 4.67 172 216.1709 1.99 73 217.1766 4.43 163 218.1740 1.73 64 219.1777 4.25 156 219.5674 0.14 5 220.1861 2.27 83 221.1892 4.99 183 222.1825 2.23 82 223.1980 4.64 171 224.2009 1.57 58 225.2143 2.66 98 226.1846 1.54 57 227.2032 1.74 64 228.2051 1.53 56 229.1916 3.28 121 230.1900 1.49 55 231.1976 3.54 130 232.2099 1.61 59 233.2095 3.65 134 234.2109 1.38 51 235.2039 3.81 140 236.1973 1.55 57 237.2086 3.23 119 238.1969 0.76 28 239.1928 2.81 103 240.1848 0.62 23 240.6859 0.16 6 241.1916 1.86 68 242.1798 1.01 37 243.1961 2.48 91 244.2200 1.26 46 245.2166 2.95 108 246.2076 1.24 46 247.2252 2.92 107 248.2140 1.10 40 249.2221 3.13 115 250.2173 1.21 44 251.2319 2.28 84 252.2029 1.26 46 253.2138 2.21 81 254.2187 0.75 28 255.2150 2.01 74 256.2146 1.21 44 257.2086 1.90 70 258.2308 1.10 40 259.2255 2.60 96 260.2380 1.06 39 260.6161 0.17 6 261.2288 2.46 90 261.7448 0.15 6 262.2419 0.89 33 263.2304 2.37 87 264.2617 0.63 23 265.2272 2.17 80 266.2195 0.83 31 267.2369 1.52 56 268.2253 0.61 22 268.6807 0.14 5 269.2242 1.53 56 270.2484 0.80 29 271.2375 1.17 43 272.2428 0.85 31 273.2219 1.65 61 274.1734 0.66 24 275.2544 1.60 59 276.2416 0.66 24 277.2658 1.91 70 278.2477 0.62 23 279.2342 1.74 64 280.2415 0.59 22 281.2697 1.62 60 282.2747 1.05 39 283.2430 1.21 44 284.2249 0.54 20 285.2585 1.10 40 286.2379 0.42 15 287.2602 1.49 55 288.2385 0.41 15 289.2774 1.36 50 290.2386 0.48 18 291.2794 1.21 44 291.7183 0.19 7 292.2793 0.48 18 293.2500 1.14 42 294.2473 0.58 21 295.2582 0.80 29 296.2604 0.40 15 297.2437 0.89 33 298.2700 0.51 19 299.2744 0.90 33 300.2274 0.49 18 301.2543 0.92 34 302.2194 0.32 12 303.2498 1.00 37 304.3054 0.35 13 305.2697 0.58 21 306.2992 0.46 17 307.2579 0.69 25 308.2701 0.33 12 309.2366 0.51 19 310.3083 0.22 8 311.2427 0.66 24 312.2616 0.38 14 313.2467 0.83 31 314.2467 0.31 11 315.2810 0.93 34 316.2385 0.26 10 316.5804 0.11 4 317.2687 0.77 28 317.7173 0.04 1 318.3021 0.30 11 319.2764 0.70 26 320.2450 0.32 12 321.2226 0.24 9 322.2567 0.18 7 322.7516 0.08 3 323.2599 0.45 17 324.2559 0.25 9 325.2254 0.42 15 325.8540 0.07 3 326.2795 0.26 10 327.3116 0.66 24 328.2623 0.41 15 329.2769 0.71 26 330.3035 0.29 11 330.5863 0.10 4 331.2660 0.74 27 332.3072 0.28 10 333.2597 0.89 33 334.3087 0.54 20 335.2777 0.39 14 335.7816 0.02 1 336.3330 0.14 5 336.6813 0.04 1 337.2624 0.35 13 338.2616 0.21 8 339.2951 0.53 19 340.3406 0.20 7 341.3062 0.47 17 342.3877 0.22 8 343.3151 0.70 26 344.2663 0.34 13 345.3126 0.80 29 345.7728 0.07 3 346.3131 0.77 28 346.7763 0.08 3 347.2900 0.64 24 348.2626 0.12 4 349.3036 0.34 13 350.2186 0.25 9 351.2837 0.39 14 352.2940 0.23 8 353.3238 0.46 17 354.2899 0.11 4 354.7402 0.08 3 355.3734 0.37 14 356.3873 0.13 5 357.3209 0.51 19 358.3520 0.40 15 358.6878 0.11 4 359.3297 1.09 40 360.3225 0.66 24 361.3719 0.14 5 362.0185 0.07 3 362.3396 0.13 5 363.2778 0.21 8 363.6421 0.14 5 364.3291 0.12 4 365.3151 0.25 9 365.7821 0.02 1 366.3235 0.13 5 367.3782 0.25 9 368.3795 0.12 4 368.6474 0.06 2 369.3393 0.54 20 370.3736 0.16 6 371.3214 0.39 14 372.2921 0.48 18 372.8421 0.05 2 373.3164 0.38 14 374.3260 0.38 14 375.2212 0.13 5 376.3366 0.12 4 377.2245 0.13 5 377.8835 0.03 1 378.2926 0.18 7 378.7494 0.05 2 379.3356 0.29 11 379.7299 0.05 2 380.1629 0.07 3 380.5676 0.06 2 381.3817 0.23 8 382.4101 0.16 6 383.3687 0.46 17 384.3289 0.24 9 385.3235 0.51 19 386.4060 0.14 5 386.6860 0.08 3 387.3443 0.17 6 387.9504 0.10 4 388.3615 0.14 5 388.8516 0.05 2 389.1897 0.12 4 389.3983 0.06 2 389.9659 0.03 1 390.4218 0.19 7 391.3202 0.21 8 391.6375 0.11 4 392.3588 0.15 6 393.3513 0.20 7 394.2247 0.06 2 394.6137 0.06 2 395.4112 0.25 9 395.8435 0.10 4 396.2982 0.14 5 396.5278 0.08 3 397.3642 0.56 21 397.8324 0.10 4 398.3856 0.48 18 399.3803 0.70 26 400.3989 0.68 25 401.4401 0.24 9 401.9547 0.02 1 402.3470 0.06 2 402.7111 0.07 3 403.3022 0.23 8 404.3250 0.17 6 404.6078 0.05 2 404.8922 0.03 1 405.3448 0.13 5 405.6426 0.03 1 406.2085 0.08 3 406.4944 0.05 2 406.7967 0.02 1 407.4132 0.12 4 408.3976 0.08 3 409.3107 0.96 35 410.3609 0.18 7 410.7259 0.04 1 411.3889 0.60 22 412.3991 0.54 20 413.4451 0.40 15 414.5002 0.14 5 415.3453 1.03 38 416.5392 0.15 6 417.3189 0.11 4 417.7035 0.02 1 418.3938 0.36 13 419.4404 0.10 4 419.7903 0.03 1 420.2461 0.04 1 420.4963 0.02 1 420.8463 0.01 0 421.2708 0.07 3 421.5211 0.05 2 421.9069 0.05 2 422.4938 0.01 0 423.3162 0.20 7 424.3457 0.42 15 425.3634 1.10 40 426.4125 0.24 9 426.7583 0.10 4 427.3201 0.09 3 427.5974 0.04 1 428.0668 0.05 2 428.4335 0.05 2 429.2339 0.13 5 429.6752 0.06 2 430.3744 0.08 3 431.1824 0.06 2 431.4836 0.08 3 431.9324 0.09 3 432.3871 0.10 4 432.9076 0.04 1 433.1178 0.04 1 433.5190 0.08 3 433.9231 0.07 3 434.2735 0.07 3 434.9372 0.09 3 435.4085 0.16 6 435.7053 0.04 1 436.0394 0.05 2 436.3840 0.07 3 436.7375 0.01 0 437.3759 0.14 5 437.6489 0.10 4 438.4411 0.16 6 438.7812 0.05 2 439.3989 0.15 6 439.9793 0.21 8 440.5374 0.10 4 441.3596 0.20 7 441.6610 0.14 5 442.3445 0.04 1 443.0639 0.09 3 443.4445 0.13 5 443.9818 0.02 1 444.6236 0.05 2 445.3924 0.07 3 446.2612 0.05 2 447.0405 0.05 2 447.5392 0.08 3 448.3126 0.09 3 448.6261 0.08 3 449.3981 0.16 6 450.0208 0.11 4 451.1663 0.14 5 452.2177 0.15 6 453.2006 0.18 7 454.3830 0.15 6 455.3971 0.36 13 456.3965 1.33 49 457.1676 0.12 4 457.4928 0.08 3 458.2640 0.02 1 458.6862 0.03 1 459.4516 0.10 4 459.8828 0.04 1 460.6004 0.09 3 461.4867 0.25 9 461.9583 0.05 2 462.2701 0.06 2 462.5149 0.09 3 463.4148 0.31 11 463.9341 0.06 2 464.5714 0.10 4 465.4475 0.30 11 465.8147 0.06 2 466.2014 0.08 3 466.4969 0.08 3 467.2045 0.10 4 467.5463 0.08 3 467.8061 0.02 1 468.4077 0.31 11 469.4558 0.26 10 470.4219 2.31 85 471.2790 0.07 3 471.6822 0.07 3 472.4453 0.09 3 472.8873 0.04 1 473.4713 0.14 5 474.1016 0.05 2 474.6049 0.07 3 475.4070 0.20 7 476.2345 0.05 2 476.7559 0.06 2 477.4192 0.23 8 477.7957 0.08 3 478.4515 0.36 13 479.0999 0.05 2 479.5721 0.09 3 480.5881 0.10 4 481.4710 0.12 4 481.8992 0.09 3 482.4752 0.16 6 483.4362 0.38 14 484.4272 0.06 2 485.2510 0.02 1 485.6182 0.03 1 485.9077 0.04 1 486.1227 0.03 1 486.4898 0.07 3 487.4034 0.12 4 488.1229 0.07 3 488.5199 0.05 2 489.4739 0.14 5 490.4981 0.14 5 491.4581 0.40 15 492.1763 0.09 3 492.4824 0.04 1 492.8199 0.05 2 493.7144 0.08 3 494.6806 0.06 2 495.1600 0.06 2 495.6544 0.04 1 496.1980 0.06 2 496.9120 0.08 3 497.5692 0.10 4 497.9964 0.05 2 498.4684 0.11 4 499.0600 0.09 3 499.5529 0.03 1 500.2357 0.04 1 500.6585 0.04 1 501.3263 0.10 4 501.8358 0.03 1 502.2437 0.03 1 502.5888 0.07 3 502.9564 0.01 0 503.4196 0.23 8 503.8470 0.04 1 504.4761 0.22 8 505.4609 0.35 13 506.4488 0.41 15 507.2454 0.05 2 507.5678 0.07 3 508.2864 0.03 1 508.7114 0.01 0 509.1035 0.04 1 509.6955 0.03 1 510.3098 0.04 1 510.9928 0.07 3 511.5983 0.02 1 512.3096 0.06 2 512.7451 0.05 2 512.9941 0.06 2 513.2954 0.10 4 513.7041 0.03 1 514.3708 0.04 1 515.3492 0.07 3 515.6297 0.05 2 516.2040 0.08 3 516.7858 0.08 3 517.4809 0.15 6 518.1791 0.08 3 518.5476 0.16 6 519.4517 0.41 15 520.2663 0.11 4 520.5632 0.04 1 520.9019 0.02 1 521.3361 0.07 3 522.3090 0.05 2 522.6478 0.05 2 523.1328 0.01 0 523.4999 0.04 1 524.2819 0.08 3 524.9027 0.06 2 525.2907 0.06 2 525.9325 0.09 3 526.2847 0.05 2 526.6818 0.07 3 526.9102 0.04 1 527.5803 0.08 3 528.3505 0.13 5 528.8760 0.10 4 529.5358 0.32 12 530.4136 0.17 6 531.4616 0.66 24 532.4739 0.43 16 533.4862 0.52 19 534.4807 0.35 13 535.3229 0.03 1 535.6663 0.06 2 535.9321 0.03 1 536.3517 0.05 2 537.2717 0.07 3 537.8347 0.05 2 538.5187 0.13 5 544.4161 2.05 75 545.5082 1.11 41 547.4731 27.17 999 548.6057 0.58 21 550.4005 0.35 13 562.4346 99.96 999 565.4153 4.00 147 566.2184 1.91 70 567.5217 0.82 30 568.9041 0.54 20 569.7133 0.30 11 570.8928 0.17 6 572.0261 0.19 7 //