MassBank Record: CA000104



 Tunaxanthin; FAB-EBEB; MS2; m/z: 568.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000104
RECORD_TITLE: Tunaxanthin; FAB-EBEB; MS2; m/z: 568.43; [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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000104.jpg

CH$NAME: Tunaxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(O)(C2)C=C(C)C(C2(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1 CH$IUPAC: InChI=1S/C40H56O2/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/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ CH$LINK: CAS 12738-95-3
AC$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 105.0764 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0764). set 999 for peak(m/z=568.4344,rel=4297).
PK$SPLASH: splash10-014i-2910020000-5999bd909d65ba0822d7 PK$NUM_PEAK: 766 PK$PEAK: m/z int. rel.int. 14.0064 0.01 0 15.0166 0.07 3 22.9800 0.05 2 24.0058 0.01 0 24.9934 0.02 1 25.9950 0.11 5 27.0147 1.03 44 28.0123 0.06 3 29.0258 1.05 45 30.0119 0.02 1 31.0069 0.13 6 36.9783 0.05 2 37.9967 0.40 17 39.0201 2.70 116 39.4358 0.01 0 40.0275 0.29 12 40.4859 0.01 0 41.0343 4.89 210 42.0196 0.18 8 42.4429 0.01 0 42.6946 0.01 0 43.0270 4.04 174 44.0111 0.06 3 45.0267 0.16 7 46.0138 0.01 0 48.9917 0.02 1 50.0129 0.53 23 50.4349 0.01 0 51.0113 1.48 64 52.0211 0.69 30 53.0297 3.57 153 53.7105 0.01 0 54.0349 0.27 12 55.0465 7.74 333 56.0519 0.16 7 57.0509 1.22 52 57.4947 0.02 1 58.0502 0.05 2 59.0448 1.05 45 60.0488 0.03 1 61.0244 0.06 3 61.6142 0.02 1 62.0198 0.32 14 63.0157 1.24 53 63.6563 0.01 0 64.0263 0.31 13 64.4656 0.01 0 65.0328 2.62 113 66.0313 0.56 24 67.0505 4.30 185 67.5214 0.03 1 68.0617 0.28 12 69.0476 5.13 221 69.7105 0.01 0 70.0201 0.08 3 71.0433 3.28 141 72.0336 0.02 1 73.0517 0.08 3 74.0167 0.28 12 74.3051 0.03 1 75.0315 0.45 19 75.9940 0.35 15 77.0325 7.72 332 78.0307 1.70 73 78.5092 0.10 4 79.0431 8.01 344 80.0497 1.67 72 80.4847 0.02 1 81.0605 10.87 467 81.6184 0.02 1 82.0377 1.57 67 83.0515 2.66 114 83.6288 0.01 0 84.0554 0.24 10 85.0632 0.70 30 85.4116 0.01 0 86.0039 0.14 6 86.2642 0.03 1 87.0193 0.16 7 87.3770 0.01 0 88.0602 0.12 5 89.0295 0.93 40 89.3468 0.15 6 90.0639 0.34 15 91.0584 17.99 773 92.0655 2.62 113 93.0762 11.59 498 94.0875 1.06 46 95.0641 14.62 628 96.0661 0.85 37 97.0703 4.25 183 97.6167 0.01 0 98.0530 0.27 12 98.6501 0.01 0 99.0899 0.14 6 100.0897 0.07 3 100.5700 0.04 2 101.0285 0.31 13 101.4743 0.07 3 102.0649 1.06 46 103.0677 3.33 143 103.4928 0.06 3 104.0540 1.58 68 105.0764 23.24 999 106.0821 2.52 108 107.0859 10.42 448 108.0692 1.32 57 109.0966 7.34 316 110.0633 0.46 20 110.5525 0.05 2 111.0821 1.37 59 112.0559 0.15 6 113.0018 0.22 9 114.0147 0.41 18 115.0452 9.22 396 116.0479 3.64 156 117.0574 10.46 450 118.0698 2.34 101 119.0755 21.51 925 120.0747 2.61 112 121.0752 11.83 509 122.0663 0.75 32 123.0628 11.50 494 124.0728 0.36 15 124.5043 0.05 2 125.0801 0.58 25 125.5625 0.09 4 126.0398 0.48 21 127.0469 3.12 134 128.0404 10.20 438 129.0432 13.41 576 130.0555 5.77 248 131.0554 14.81 637 132.0592 4.07 175 132.4964 0.13 6 133.0724 12.11 521 134.0649 1.45 62 134.4495 0.10 4 135.0695 6.31 271 136.0703 0.78 34 137.0639 2.90 125 137.4515 0.08 3 138.0725 1.86 80 139.0448 2.36 101 140.0790 0.65 28 141.0437 8.35 359 142.0496 8.22 353 143.0579 16.91 727 144.0686 6.20 267 145.0762 20.71 890 146.0709 2.23 96 147.0762 6.96 299 148.0603 1.10 47 148.4982 0.02 1 149.0885 1.79 77 150.0647 0.54 23 151.0864 1.58 68 152.0643 3.33 143 153.0585 4.33 186 154.0746 2.64 113 155.0776 9.31 400 156.0899 6.56 282 157.1016 13.90 598 158.1128 2.77 119 159.1066 7.62 328 160.1054 1.09 47 161.1064 4.81 207 161.5945 0.14 6 162.1195 0.56 24 163.1080 1.13 49 164.1510 0.42 18 164.5045 0.12 5 165.0944 7.03 302 166.1036 2.51 108 167.1079 6.78 291 167.4764 0.19 8 167.6974 0.10 4 168.1199 2.69 116 169.1154 9.24 397 170.1187 3.18 137 171.1326 7.45 320 172.1303 1.87 80 173.1329 3.97 171 174.0964 0.59 25 175.1416 2.42 104 176.0965 0.65 28 177.1303 0.79 34 178.0794 3.29 141 178.6090 0.15 6 179.0932 6.27 270 179.5875 0.12 5 180.0962 3.08 132 181.0999 8.06 346 182.1057 3.09 133 183.0992 7.44 320 184.1077 1.70 73 185.1139 3.80 163 186.1322 0.68 29 186.6172 0.09 4 187.1138 1.64 70 187.6650 0.16 7 188.1305 0.38 16 189.0847 2.11 91 190.0681 0.75 32 191.0764 3.16 136 192.0896 2.24 96 193.0920 5.34 230 194.1178 2.73 117 195.0997 7.73 332 196.1051 1.91 82 197.1212 7.04 303 198.1033 1.01 43 199.1204 2.55 110 200.0847 0.74 32 201.1390 1.41 61 202.0625 1.62 70 203.0976 1.82 78 204.0971 0.95 41 205.0971 2.10 90 206.1063 2.27 98 207.1001 4.08 175 208.1059 2.31 99 209.1166 5.43 233 210.1408 1.34 58 211.1249 2.82 121 212.1137 0.68 29 212.4357 0.09 4 213.1277 1.63 70 214.1277 0.51 22 215.1063 1.80 77 216.1304 1.18 51 217.1172 2.02 87 218.1378 0.82 35 218.4287 0.12 5 219.1298 2.77 119 220.1310 1.29 55 221.1340 3.35 144 222.1476 1.34 58 222.6342 0.20 9 223.1588 2.82 121 224.1514 0.62 27 224.4561 0.11 5 225.1503 1.15 49 226.1627 0.68 29 226.6851 0.06 3 227.1492 1.21 52 227.5200 0.11 5 228.1566 0.88 38 229.1572 1.27 55 230.1355 0.63 27 230.5671 0.05 2 231.1709 1.66 71 232.1543 0.90 39 233.1745 2.23 96 234.1703 0.86 37 235.1855 1.91 82 236.1878 0.56 24 237.1657 1.18 51 238.1966 0.41 18 239.1752 1.22 52 240.1600 0.48 21 241.1539 0.91 39 241.6093 0.08 3 242.1643 0.51 22 242.4880 0.10 4 243.1457 0.93 40 244.1788 0.51 22 245.1770 1.54 66 246.1682 0.59 25 247.1847 1.64 70 248.1840 0.62 27 249.1894 1.17 50 250.2113 0.37 16 251.1763 0.62 27 251.6714 0.04 2 252.2033 0.65 28 253.1806 0.81 35 254.1759 0.45 19 254.7065 0.08 3 255.2033 0.50 21 256.1750 0.43 18 256.7176 0.04 2 257.1544 0.68 29 258.1680 0.61 26 259.2201 0.97 42 260.2077 0.53 23 260.6803 0.03 1 261.1986 1.00 43 262.2090 0.65 28 263.2063 0.91 39 264.2320 0.43 18 264.6403 0.06 3 265.2491 0.61 26 266.2105 0.43 18 267.1854 0.55 24 267.7253 0.04 2 268.1916 0.31 13 269.2069 0.57 25 270.2092 0.25 11 270.6772 0.06 3 271.2280 0.53 23 271.7242 0.05 2 272.2219 0.31 13 273.2173 0.73 31 273.7512 0.04 2 274.2026 0.30 13 274.8311 0.12 5 275.2340 0.90 39 276.2198 0.19 8 276.6405 0.10 4 277.2325 0.64 28 278.2809 0.23 10 278.8200 0.04 2 279.2454 0.48 21 279.6354 0.03 1 280.2589 0.21 9 281.2460 0.40 17 282.2201 0.31 13 282.7745 0.06 3 283.2151 0.44 19 284.2133 0.31 13 284.7118 0.05 2 285.1866 0.33 14 285.5713 0.03 1 286.2356 0.34 15 287.2138 0.40 17 287.6741 0.04 2 288.2234 0.29 12 289.2494 0.54 23 290.2711 0.34 15 291.2279 0.48 21 292.1953 0.26 11 293.2177 0.26 11 293.7209 0.03 1 294.2167 0.23 10 295.2351 0.26 11 295.4853 0.06 3 296.2182 0.11 5 297.2430 0.17 7 297.8340 0.05 2 298.2295 0.18 8 298.7392 0.03 1 299.2415 0.37 16 300.2699 0.21 9 301.2407 0.23 10 302.1332 0.15 6 303.2661 0.51 22 304.2183 0.19 8 304.6217 0.03 1 305.1899 0.29 12 305.5015 0.08 3 306.2390 0.23 10 307.1977 0.30 13 308.1788 0.16 7 308.7504 0.02 1 309.2018 0.27 12 310.1982 0.15 6 311.1948 0.10 4 311.5840 0.06 3 311.8737 0.03 1 312.2748 0.21 9 313.2376 0.20 9 313.5765 0.02 1 314.3344 0.13 6 314.7209 0.05 2 315.2531 0.25 11 316.2299 0.12 5 317.2381 0.22 9 318.1289 0.11 5 318.3744 0.05 2 319.2610 0.31 13 319.5987 0.05 2 320.2013 0.14 6 321.2594 0.22 9 322.2060 0.12 5 322.5707 0.03 1 323.1945 0.23 10 323.7707 0.02 1 324.2442 0.05 2 325.2211 0.14 6 326.2131 0.08 3 326.6078 0.05 2 327.3200 0.22 9 328.1857 0.13 6 329.1305 0.15 6 330.2767 0.20 9 331.2592 0.32 14 332.1942 0.25 11 332.8519 0.02 1 333.2999 0.17 7 334.2227 0.08 3 334.5056 0.02 1 334.9016 0.04 2 335.2886 0.21 9 336.4247 0.14 6 336.6526 0.03 1 337.3600 0.07 3 337.9393 0.05 2 338.3102 0.14 6 338.7675 0.02 1 339.2621 0.12 5 339.9102 0.09 4 340.2812 0.06 3 340.7730 0.03 1 341.2350 0.22 9 341.5151 0.04 2 341.7372 0.01 0 342.2261 0.17 7 343.2442 0.16 7 343.6706 0.05 2 344.0656 0.03 1 344.3594 0.13 6 345.1944 0.13 6 346.2562 0.23 10 347.2407 0.18 8 348.1909 0.13 6 348.4505 0.05 2 348.8549 0.03 1 349.3159 0.22 9 350.2829 0.13 6 351.3501 0.04 2 351.6665 0.02 1 352.1651 0.02 1 353.2833 0.08 3 354.3345 0.10 4 355.2380 0.07 3 355.4098 0.03 1 355.8399 0.05 2 356.3134 0.13 6 357.2455 0.09 4 358.1554 0.11 5 358.8455 0.02 1 359.2890 0.19 8 360.3120 0.10 4 361.2814 0.21 9 361.6773 0.02 1 362.3122 0.13 6 363.1698 0.06 3 363.6375 0.02 1 363.9977 0.05 2 364.3712 0.08 3 364.8121 0.03 1 365.2545 0.18 8 366.3516 0.10 4 366.6401 0.04 2 367.2262 0.12 5 367.5865 0.05 2 368.1965 0.15 6 368.9516 0.03 1 369.3150 0.20 9 369.6784 0.06 3 370.3005 0.17 7 370.8016 0.04 2 371.3311 0.13 6 372.2661 0.33 14 372.7880 0.04 2 373.3378 0.12 5 374.3030 0.27 12 375.2789 0.11 5 375.5748 0.06 3 376.3490 0.10 4 376.7032 0.03 1 377.3938 0.14 6 377.6719 0.04 2 378.2863 0.12 5 378.7887 0.03 1 379.2387 0.09 4 379.4540 0.09 4 380.3019 0.14 6 381.2800 0.10 4 382.1669 0.10 4 383.2529 0.05 2 383.5850 0.01 0 384.3196 0.13 6 385.0408 0.09 4 385.2907 0.12 5 386.2828 0.12 5 387.2975 0.14 6 388.3453 0.07 3 389.2554 0.23 10 390.2151 0.08 3 390.4456 0.04 2 391.2692 0.07 3 392.2501 0.11 5 392.8925 0.01 0 393.3508 0.07 3 394.3874 0.09 4 394.8652 0.01 0 395.2397 0.09 4 395.4719 0.05 2 395.8315 0.03 1 396.3199 0.08 3 396.7155 0.01 0 397.2279 0.10 4 397.5066 0.07 3 398.2843 0.12 5 399.3109 0.08 3 400.3287 0.11 5 400.9448 0.03 1 401.4035 0.07 3 401.6013 0.03 1 401.9956 0.05 2 402.3600 0.17 7 402.6733 0.02 1 403.3120 0.28 12 404.3332 0.07 3 405.0845 0.06 3 405.3253 0.02 1 405.6335 0.08 3 406.1228 0.08 3 406.3817 0.06 3 407.1897 0.08 3 407.4635 0.05 2 407.8332 0.03 1 408.4438 0.03 1 408.8239 0.02 1 409.3822 0.10 4 410.3776 0.08 3 410.7593 0.02 1 411.3641 0.25 11 411.6904 0.07 3 412.3821 0.47 20 413.3598 0.31 13 414.3032 0.20 9 415.3800 0.38 16 416.4015 0.19 8 417.3257 0.17 7 417.8889 0.02 1 418.2754 0.10 4 420.3715 0.14 6 420.7551 0.02 1 421.0548 0.05 2 421.4679 0.05 2 422.3167 0.04 2 422.5636 0.03 1 423.2912 0.05 2 424.1999 0.11 5 424.3856 0.04 2 424.6371 0.04 2 425.3438 0.04 2 426.1494 0.10 4 426.3860 0.16 7 426.6795 0.13 6 427.3384 0.22 9 428.3763 1.37 59 429.3499 0.37 16 430.3925 1.73 74 431.3558 0.15 6 432.3357 0.14 6 433.0893 0.06 3 433.3726 0.07 3 434.3571 0.07 3 434.8726 0.07 3 435.2937 0.07 3 435.6219 0.03 1 435.9157 0.03 1 436.2545 0.04 2 436.5063 0.05 2 436.7401 0.04 2 437.3247 0.06 3 437.5420 0.03 1 438.2121 0.04 2 438.7023 0.06 3 439.3785 0.14 6 439.7638 0.14 6 440.2901 0.23 10 441.1252 0.27 12 441.7115 0.06 3 441.9440 0.03 1 442.3879 0.12 5 442.8633 0.06 3 443.3657 0.28 12 443.9821 0.06 3 444.3961 0.16 7 445.3141 0.16 7 446.4227 0.34 15 447.2508 0.05 2 447.6694 0.05 2 447.8944 0.02 1 448.3700 0.02 1 449.5254 0.05 2 450.0912 0.05 2 450.5143 0.05 2 451.1071 0.05 2 451.6189 0.02 1 452.2733 0.07 3 452.5149 0.05 2 453.4035 0.12 5 454.3897 0.19 8 455.2935 0.12 5 456.2928 0.29 12 457.0349 0.18 8 457.5146 0.14 6 458.4772 0.20 9 459.0530 0.14 6 459.6048 0.09 4 460.1971 0.08 3 460.6470 0.07 3 460.9649 0.04 2 461.3384 0.03 1 462.2307 0.05 2 462.5157 0.03 1 463.1787 0.07 3 464.2632 0.08 3 465.1243 0.03 1 465.5638 0.04 2 466.5135 0.09 4 467.0537 0.05 2 467.4333 0.06 3 467.6898 0.02 1 468.3411 0.20 9 468.8858 0.04 2 469.3780 0.08 3 469.7772 0.01 0 470.3595 0.18 8 470.7017 0.03 1 471.3005 0.03 1 471.7853 0.01 0 472.4457 0.11 5 472.9215 0.03 1 473.6151 0.06 3 474.0864 0.04 2 474.7094 0.11 5 475.3595 0.07 3 476.4465 3.22 138 477.0651 0.18 8 477.4390 0.11 5 477.7032 0.03 1 478.4240 0.13 6 479.1253 0.10 4 479.4407 0.02 1 479.6795 0.02 1 480.5145 0.07 3 480.9726 0.12 5 481.4382 0.07 3 481.8603 0.08 3 482.4536 0.19 8 482.9928 0.03 1 483.5453 0.16 7 484.4722 0.78 34 485.1157 0.06 3 485.4997 0.03 1 485.7442 0.06 3 485.9947 0.03 1 486.5392 0.04 2 487.1393 0.06 3 487.3688 0.08 3 487.5623 0.02 1 488.3454 0.12 5 489.4317 0.16 7 490.0979 0.03 1 490.4850 0.05 2 490.7536 0.05 2 491.2833 0.08 3 491.8640 0.03 1 492.3847 0.06 3 493.2222 0.11 5 493.5658 0.05 2 494.0521 0.09 4 494.4753 0.14 6 494.8671 0.06 3 495.0367 0.03 1 495.3819 0.02 1 495.6041 0.01 0 496.4312 0.09 4 497.3018 0.15 6 497.9443 0.06 3 498.5013 0.08 3 499.3210 0.03 1 499.8195 0.04 2 500.5177 0.06 3 500.8795 0.01 0 501.3405 0.11 5 501.7820 0.08 3 502.1409 0.07 3 502.8391 0.02 1 503.3933 0.04 2 503.7793 0.04 2 504.2764 0.15 6 504.9177 0.07 3 505.4493 0.03 1 506.3310 0.12 5 506.5368 0.05 2 506.8342 0.03 1 507.0790 0.02 1 507.4786 0.09 4 507.9128 0.04 2 508.4626 0.07 3 509.4450 0.14 6 510.4029 0.09 4 510.8405 0.06 3 512.3031 0.70 30 513.2008 0.02 1 513.6145 0.05 2 514.4613 0.06 3 515.3411 0.06 3 516.9540 0.04 2 517.1279 0.02 1 517.4218 0.03 1 517.7066 0.03 1 518.4966 0.06 3 518.9030 0.01 0 519.2943 0.06 3 519.7830 0.02 1 520.3183 0.06 3 520.7771 0.04 2 521.3859 0.09 4 521.9077 0.02 1 522.6859 0.11 5 522.9888 0.05 2 523.5767 0.08 3 524.3340 0.19 8 524.5695 0.07 3 525.3058 0.09 4 525.6793 0.07 3 526.1667 0.05 2 526.8717 0.09 4 527.5616 0.12 5 528.2922 0.04 2 528.7182 0.08 3 529.0107 0.05 2 529.2672 0.07 3 529.8073 0.03 1 530.4103 0.09 4 531.3825 0.06 3 532.5483 0.22 9 533.2820 0.07 3 533.6946 0.04 2 534.2108 0.11 5 534.5244 0.06 3 535.4383 0.24 10 536.1991 0.05 2 536.6463 0.04 2 536.9554 0.02 1 537.4417 0.13 6 538.3692 0.32 14 538.8090 0.02 1 539.3884 0.13 6 539.9122 0.06 3 540.4886 0.13 6 540.9284 0.07 3 541.3907 0.11 5 541.8275 0.10 4 542.5721 0.21 9 543.3647 0.25 11 543.8182 0.13 6 545.4306 0.38 16 546.0552 0.34 15 546.6618 0.25 11 547.3465 0.26 11 547.8240 0.34 15 548.3856 0.41 18 549.5330 0.84 36 550.4850 5.35 230 551.4808 0.99 43 552.4661 0.96 41 553.4583 0.87 37 555.1409 0.29 12 555.9553 0.30 13 559.5731 0.64 28 568.4344 99.97 999 570.4875 5.71 245 571.3220 2.31 99 572.2900 0.95 41 572.8019 0.47 20 573.8856 0.33 14 //