MassBank Record: CA000080



 Mytiloxanthin; FAB-EBEB; MS2; m/z: 598.40; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000080
RECORD_TITLE: Mytiloxanthin; FAB-EBEB; MS2; m/z: 598.40; [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: Takao MATSUNO and Takashi MAOKA, Isolation of a New Carotenoid, 3,4,3'-Trihydroxy-7',8'-didehydro-beta-carotene (in Japanese), Bulletin of the Japanese Society of Scientific Fisheries, 47, 377-384 (1981).  Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto and Yasuhiro Fujiwara, Structures of Five New Carotenoids from the Oyster Crassostrea gigas, J. Nat. Prod., 64, 578-581 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000080.jpg

CH$NAME: Mytiloxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O4 CH$EXACT_MASS: 598.40221 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C(C2)(C(CC(O)2)(C)C)C)O)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1 CH$LINK: CAS 50906-61-1 CH$LINK: LIPIDBANK VCA0008
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$FOCUSED_ION: BASE_PEAK 109.1047 MS$FOCUSED_ION: PRECURSOR_M/Z 598.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.1047). set 999 for peak(m/z=598.4728,rel=1658).
PK$SPLASH: splash10-0532-3940020000-f30410c5bc81a42dea65 PK$NUM_PEAK: 666 PK$PEAK: m/z int. rel.int. 11.9726 0.01 0 14.0040 0.02 0 15.0208 0.14 2 19.0141 0.01 0 21.9035 0.01 0 22.9805 0.07 1 24.0133 0.01 0 24.9854 0.02 0 26.0057 0.15 2 27.0130 1.39 23 28.0249 0.09 1 29.0243 1.50 25 30.0129 0.06 1 31.0084 0.27 4 37.0065 0.09 1 37.3476 0.01 0 38.0032 0.47 8 38.3035 0.01 0 39.0163 3.55 59 39.4445 0.02 0 40.0230 0.41 7 41.0312 9.12 151 42.0220 0.38 6 43.0227 12.32 204 44.0241 0.21 3 45.0283 0.32 5 45.7233 0.01 0 46.9859 0.11 2 49.0096 0.08 1 49.3664 0.01 0 50.0020 0.94 16 51.0145 2.65 44 52.0235 0.95 16 53.0266 5.05 84 54.0376 0.27 4 55.0421 12.12 201 56.0604 0.31 5 57.0561 5.81 96 58.0496 0.03 0 58.3525 0.01 0 59.0453 1.07 18 59.6742 0.01 0 60.1587 0.02 0 60.9646 0.19 3 62.0119 0.66 11 63.0196 2.35 39 63.4796 0.02 0 64.0254 0.55 9 65.0329 3.82 63 66.0346 1.00 17 67.0478 8.67 144 68.0498 0.32 5 69.0302 16.67 276 70.0550 0.20 3 70.5407 0.02 0 71.0401 7.99 133 71.6828 0.01 0 72.0504 0.06 1 72.6839 0.01 0 73.0308 0.11 2 73.5604 0.01 0 74.0054 0.66 11 74.3215 0.03 0 75.0351 1.03 17 76.0110 0.71 12 77.0330 11.45 190 78.0373 2.02 33 79.0421 8.82 146 80.0485 0.94 16 81.0580 8.20 136 82.0345 0.64 11 83.0737 44.07 731 84.0731 0.35 6 84.4189 0.04 1 85.0752 13.65 226 86.0129 0.36 6 86.4155 0.03 0 86.5834 0.02 0 87.0256 0.57 9 88.0381 0.36 6 89.0357 1.64 27 90.0263 0.55 9 91.0572 20.56 341 92.0689 1.53 25 93.0720 8.96 149 94.0652 1.05 17 95.0672 10.59 176 96.0625 0.72 12 96.4978 0.03 0 97.0642 3.88 64 98.0349 0.72 12 99.0545 8.43 140 100.0292 0.10 2 101.0529 0.61 10 101.5052 0.06 1 102.0579 1.45 24 103.0635 4.15 69 104.0571 1.88 31 105.0777 21.70 360 106.0821 1.44 24 107.0883 9.58 159 108.0706 1.47 24 109.1047 60.24 999 110.0606 0.73 12 110.4363 0.03 0 111.0603 6.76 112 112.0673 0.39 6 113.0604 6.74 112 113.5399 0.18 3 114.0722 0.54 9 115.0487 13.35 221 116.0566 4.70 78 116.4502 0.19 3 117.0589 9.92 165 118.0557 1.81 30 119.0739 19.80 328 120.0665 1.22 20 121.0706 7.74 128 122.0375 1.96 33 122.5938 0.08 1 123.0544 4.70 78 124.0398 0.87 14 124.5445 0.09 1 125.0668 5.44 90 125.5175 0.13 2 126.0477 1.02 17 127.0717 10.82 179 128.0451 15.09 250 129.0472 15.93 264 130.0579 5.45 90 131.0626 12.08 200 132.0569 2.73 45 133.0612 8.35 138 134.0507 1.09 18 135.0472 7.28 121 135.5021 0.12 2 136.0565 0.99 16 136.5164 0.03 0 137.0409 6.10 101 137.6128 0.11 2 138.0518 0.73 12 139.0287 3.17 53 140.0551 1.18 20 141.0430 14.47 240 142.0481 10.37 172 143.0543 16.72 277 144.0675 4.91 81 145.0670 13.28 220 146.0558 2.15 36 147.0691 12.19 202 148.0510 1.11 18 149.0812 2.72 45 150.0546 0.71 12 151.0661 4.73 78 152.0488 6.81 113 153.0622 10.37 172 154.0646 4.19 69 155.0769 13.47 223 156.0856 7.48 124 157.0953 15.68 260 158.0969 3.90 65 159.0934 9.17 152 160.0983 1.79 30 161.0935 7.40 123 162.0851 1.42 24 163.0850 3.48 58 164.0932 1.57 26 165.0812 16.55 274 166.0896 5.45 90 167.1032 10.66 177 168.1102 3.97 66 169.1210 12.37 205 170.1250 4.56 76 171.1281 9.53 158 172.1228 2.27 38 173.1273 6.50 108 174.0933 1.61 27 175.0947 24.42 405 176.0878 1.94 32 177.1103 3.69 61 178.0896 8.60 143 179.0954 14.61 242 180.1033 5.58 93 181.1059 12.74 211 182.1001 4.17 69 183.1162 10.70 177 183.5941 0.13 2 184.1117 3.24 54 185.1032 4.94 82 186.1076 1.34 22 187.0898 2.88 48 188.0817 1.43 24 189.0834 6.98 116 190.0644 2.43 40 191.0917 9.52 158 192.0891 5.68 94 193.0917 12.87 213 194.1040 6.35 105 195.1017 13.28 220 196.1060 3.89 65 197.1079 11.19 186 198.1180 2.19 36 199.0980 3.66 61 200.0878 1.18 20 201.0766 3.37 56 202.0735 5.79 96 203.0756 6.38 106 204.0921 2.94 49 205.0907 7.95 132 206.0990 5.86 97 207.1124 11.94 198 208.1079 5.20 86 209.1162 8.90 148 210.1143 2.30 38 211.1221 5.48 91 212.0980 1.15 19 213.1052 3.30 55 214.1237 1.47 24 215.0640 7.14 118 216.1267 3.01 50 217.1266 7.61 126 218.1300 3.48 58 219.1215 8.42 140 220.1321 3.78 63 221.1384 8.32 138 222.1375 2.76 46 223.1478 5.87 97 224.1462 1.81 30 225.1559 3.16 52 225.5872 0.17 3 226.1350 2.06 34 227.1315 2.94 49 228.1394 2.47 41 229.1368 5.93 98 230.1486 2.91 48 231.1546 7.77 129 232.1610 3.79 63 233.1631 7.34 122 234.1649 2.69 45 235.1765 6.06 100 235.6910 1.37 23 236.1777 1.78 30 237.1807 7.39 123 238.1717 1.02 17 239.1522 3.87 64 240.1704 1.27 21 241.1594 3.43 57 242.1566 1.70 28 243.1557 4.96 82 244.1816 2.32 38 245.1674 6.35 105 246.1722 3.26 54 247.1837 6.84 113 248.1736 1.87 31 249.1905 4.43 73 250.1733 1.89 31 251.2003 2.66 44 252.1540 1.75 29 253.1441 2.95 49 254.1580 1.09 18 255.1722 3.80 63 256.1899 1.93 32 257.2017 5.83 97 258.1918 1.96 33 259.1883 4.98 83 260.2271 1.91 32 261.2035 4.98 83 262.1975 1.33 22 263.2059 4.23 70 264.2068 1.06 18 265.1719 2.57 43 266.1890 1.09 18 267.1924 2.97 49 268.2070 1.16 19 269.2141 3.98 66 270.2199 2.08 34 271.2135 3.36 56 272.2010 1.34 22 273.2171 3.80 63 274.2036 1.06 18 275.2219 2.68 44 276.2278 0.92 15 277.2258 1.91 32 278.2241 0.64 11 279.2195 2.23 37 280.2058 0.96 16 281.2285 2.95 49 282.2389 1.43 24 283.2495 3.48 58 284.2037 1.13 19 285.2322 2.49 41 286.2342 0.99 16 287.2333 2.85 47 288.2563 0.68 11 289.2385 2.02 33 290.2195 0.70 12 291.2195 1.62 27 292.1567 1.11 18 293.2457 1.76 29 294.2470 1.05 17 295.2449 1.67 28 296.2384 1.24 21 297.2273 2.32 38 298.2133 0.95 16 299.2201 2.30 38 299.6320 0.10 2 300.2003 0.69 11 301.2312 1.99 33 302.2481 0.48 8 303.2258 1.84 31 304.2606 0.41 7 305.2340 0.93 15 306.2344 0.45 7 307.2383 1.46 24 308.2076 0.52 9 308.6029 0.11 2 309.2071 1.08 18 310.1973 0.59 10 311.2084 1.11 18 311.6214 0.17 3 312.2433 0.65 11 313.2422 1.84 31 314.2222 0.68 11 315.2356 3.44 57 316.2224 0.40 7 317.2410 1.54 26 318.1838 0.36 6 319.2092 0.88 15 320.2158 0.31 5 321.2114 0.86 14 322.2247 0.35 6 323.2018 0.85 14 324.1647 0.38 6 325.2325 1.06 18 326.2466 0.46 8 326.5800 0.13 2 327.2546 1.42 24 328.2802 0.51 8 329.3092 1.34 22 330.2557 0.58 10 331.2533 1.58 26 332.2797 0.56 9 333.2411 1.98 33 334.2949 0.76 13 335.2471 0.93 15 336.2710 0.32 5 337.2331 0.51 8 338.2437 0.30 5 339.2327 0.87 14 340.2743 0.35 6 341.2430 1.17 19 342.2357 0.44 7 343.2445 0.68 11 344.2852 0.21 3 345.2673 1.20 20 346.2925 1.21 20 347.2734 1.73 29 348.2909 1.64 27 349.3150 3.58 59 350.1596 0.24 4 351.2428 0.62 10 352.2595 0.28 5 353.2890 0.54 9 353.6757 0.08 1 354.2773 0.38 6 355.2928 1.01 17 356.2480 0.30 5 356.7336 0.05 1 357.2910 0.80 13 358.1779 0.20 3 359.2626 0.77 13 360.3092 0.87 14 361.3177 0.41 7 362.1495 0.25 4 362.4953 0.04 1 363.2268 0.35 6 364.1879 0.10 2 364.6406 0.05 1 365.2879 0.40 7 366.1961 0.25 4 367.2877 0.53 9 368.2966 0.31 5 369.2961 1.28 21 370.3004 0.12 2 371.3050 0.93 15 372.3288 0.73 12 373.3575 1.24 21 374.3608 0.69 11 375.3245 0.38 6 376.1941 0.07 1 377.2776 0.36 6 377.6590 0.04 1 378.1825 0.14 2 378.4970 0.05 1 379.2664 0.44 7 380.2509 0.16 3 380.7467 0.08 1 381.2808 0.64 11 382.2614 0.17 3 383.3665 0.66 11 384.3506 0.23 4 385.3316 0.90 15 386.3574 0.65 11 387.3387 0.38 6 388.3775 0.19 3 389.2904 0.20 3 390.2800 0.08 1 390.8148 0.03 0 391.3400 0.26 4 391.5858 0.09 1 392.2181 0.12 2 392.6635 0.02 0 393.2544 0.21 3 393.6408 0.06 1 394.3355 0.34 6 395.3209 0.65 11 396.2138 0.16 3 397.3273 0.24 4 398.3323 0.13 2 399.2990 0.59 10 400.3681 1.12 19 401.3655 2.86 47 402.3645 0.64 11 403.1735 0.13 2 404.3486 0.10 2 404.9194 0.03 0 405.3448 0.11 2 406.3171 0.09 1 407.3712 0.27 4 407.6895 0.06 1 408.0222 0.02 0 408.3773 0.11 2 408.6796 0.04 1 409.3708 0.32 5 410.4859 0.15 2 411.3420 0.48 8 412.3742 0.16 3 413.3213 0.45 7 414.3799 0.20 3 415.3924 0.95 16 415.9243 0.04 1 416.3412 0.09 1 417.2388 0.13 2 417.6126 0.03 0 417.8778 0.04 1 418.2564 0.15 2 419.3221 0.20 3 420.1066 0.02 0 420.4342 0.07 1 421.2108 0.12 2 421.4633 0.04 1 422.1984 0.06 1 422.8154 0.08 1 423.3285 0.16 3 423.9615 0.03 0 424.2284 0.04 1 425.3155 0.57 9 426.3803 0.56 9 427.3669 0.74 12 428.3792 0.69 11 429.3739 0.98 16 430.4015 0.22 4 431.3154 0.13 2 432.0201 0.01 0 432.3493 0.01 0 432.6306 0.03 0 432.8112 0.01 0 433.3434 0.22 4 433.9635 0.05 1 434.4606 0.08 1 434.7675 0.04 1 435.3797 0.57 9 436.1246 0.07 1 436.5275 0.05 1 436.7449 0.02 0 437.2965 0.14 2 437.5443 0.16 3 438.2894 0.04 1 439.2680 0.07 1 439.7222 0.03 0 440.5490 0.06 1 440.7889 0.03 0 441.3887 0.28 5 442.3660 0.25 4 443.3674 1.12 19 444.2905 0.39 6 445.2617 1.16 19 445.8585 0.03 0 446.3049 0.08 1 446.5322 0.06 1 446.9162 0.01 0 447.3643 0.22 4 447.9468 0.06 1 448.3694 0.01 0 449.3537 0.06 1 450.0100 0.05 1 450.5206 0.05 1 451.2298 0.10 2 451.4363 0.05 1 452.3473 0.10 2 453.3720 0.40 7 454.0861 0.07 1 454.6482 0.12 2 455.3256 0.31 5 456.4018 0.16 3 457.3484 0.34 6 458.2502 0.08 1 458.8301 0.06 1 459.3508 0.29 5 460.3569 0.12 2 461.3807 0.11 2 461.9608 0.04 1 462.5344 0.09 1 462.9126 0.05 1 463.3453 0.09 1 463.6834 0.04 1 464.2523 0.08 1 464.8149 0.03 0 465.2668 0.13 2 465.5597 0.06 1 465.9837 0.03 0 466.3134 0.04 1 466.7776 0.07 1 467.1537 0.05 1 467.4978 0.07 1 467.9076 0.06 1 468.1588 0.08 1 468.4870 0.07 1 468.8135 0.04 1 469.3818 0.28 5 470.4640 0.35 6 471.3718 2.56 42 472.4125 0.16 3 473.4678 0.23 4 473.6760 0.12 2 474.1868 0.05 1 474.5327 0.08 1 475.3527 0.22 4 476.1791 0.06 1 477.2956 0.16 3 478.3897 0.14 2 478.9728 0.06 1 479.4214 0.20 3 480.3570 0.10 2 481.5347 0.11 2 482.3727 0.15 2 483.9272 0.55 9 484.6196 0.43 7 485.4498 0.25 4 486.1983 0.22 4 486.9004 0.20 3 487.4487 0.16 3 488.5564 0.10 2 489.3324 0.06 1 490.1789 0.11 2 491.3911 0.38 6 491.9427 0.04 1 492.4351 0.18 3 493.4196 0.40 7 494.3708 0.04 1 495.4950 0.19 3 496.3374 0.19 3 497.4137 0.40 7 497.8510 0.09 1 498.3892 0.38 6 499.3951 0.12 2 499.9206 0.06 1 500.5229 0.10 2 501.5099 0.31 5 502.1187 0.15 2 502.6218 0.10 2 503.3541 0.22 4 504.1569 0.13 2 505.4052 0.25 4 506.4518 1.89 31 507.3205 0.13 2 508.2966 0.10 2 508.8769 0.05 1 509.3850 0.15 2 510.1913 0.09 1 511.4466 0.31 5 511.8073 0.09 1 512.4567 1.21 20 513.4508 0.89 15 514.2141 0.07 1 514.5027 0.04 1 515.1409 0.05 1 515.4793 0.08 1 515.8145 0.03 0 516.3677 0.14 2 517.5417 0.10 2 518.4993 0.35 6 519.4857 2.23 37 520.1386 0.03 0 520.7900 0.04 1 521.0556 0.02 0 521.5244 0.06 1 522.0044 0.05 1 522.4828 0.07 1 522.8221 0.08 1 523.7390 0.19 3 524.4399 0.29 5 524.9232 0.18 3 525.4401 0.21 3 526.3859 0.17 3 527.3639 0.14 2 528.0745 0.09 1 528.8268 0.16 3 529.3903 0.14 2 529.9682 0.18 3 530.3572 0.11 2 530.5541 0.05 1 530.8215 0.08 1 531.3626 0.15 2 531.8317 0.10 2 532.2047 0.16 3 532.7795 0.09 1 533.5769 0.10 2 534.0349 0.04 1 534.7250 0.11 2 535.5288 0.20 3 536.1165 0.12 2 536.5153 0.08 1 537.4073 0.23 4 538.3458 0.28 5 539.4125 1.01 17 540.4553 0.21 3 541.3555 0.58 10 542.3968 0.23 4 542.9303 0.06 1 543.2844 0.08 1 543.6111 0.06 1 543.9139 0.02 0 544.3770 0.02 0 544.8560 0.11 2 545.5386 0.07 1 546.7179 0.11 2 547.3861 0.26 4 548.4117 0.06 1 549.2050 0.07 1 549.5431 0.07 1 549.9133 0.03 0 550.1201 0.01 0 550.6201 0.05 1 551.4744 0.20 3 551.9745 0.11 2 552.4345 0.23 4 552.9089 0.10 2 553.5565 0.29 5 554.3741 0.63 10 555.4434 0.66 11 556.3331 0.44 7 561.2476 0.52 9 565.2659 5.65 94 566.1163 0.21 3 567.4087 0.33 5 568.4722 0.34 6 569.4492 0.69 11 572.5519 0.59 10 580.4319 23.65 392 581.4944 3.48 58 583.4482 30.04 498 598.4728 99.97 999 600.4013 15.41 256 602.0320 4.15 69 603.4272 1.55 26 //