MassBank Record: CA000061



 Halocynthiaxanthin acetate; FAB-EBEB; MS2; m/z: 640.41; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000061
RECORD_TITLE: Halocynthiaxanthin acetate; FAB-EBEB; MS2; m/z: 640.41; [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: Takao Matsuno, Masahiro Ookubo, Tokuji Nishizawa, Ichiro Shimizu, Carotenoids of sea squirts. I. New marine carotenoids, halocynthiaxanthin and mytiloxanthinone from Halocynthia roretezi, Chem. Phram. Bull., 32, 4309-4315 (1984).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000061.jpg

CH$NAME: Halocynthiaxanthin acetate CH$COMPOUND_CLASS: N/A CH$FORMULA: C42H56O5 CH$EXACT_MASS: 640.41277 CH$SMILES: C(C=1C)C(CC(C1C#CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)(C)C)OC(C)=O CH$IUPAC: InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
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$FOCUSED_ION: BASE_PEAK 109.0908 MS$FOCUSED_ION: PRECURSOR_M/Z 640.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0908). set 999 for peak(m/z=640.4032,rel=1427).
PK$SPLASH: splash10-052f-2951000000-603a64e4f7f3a7f15916 PK$NUM_PEAK: 653 PK$PEAK: m/z int. rel.int. 1.0448 0.02 0 1.1222 0.01 0 4.3177 0.01 0 5.7685 0.02 0 7.1165 0.01 0 11.5946 0.03 0 11.9966 0.01 0 12.9991 0.01 0 14.0098 0.10 1 15.0226 0.46 7 15.9633 0.01 0 16.3497 0.01 0 20.3163 0.01 0 22.9458 0.02 0 23.4195 0.01 0 23.9652 0.01 0 24.6037 0.01 0 24.7742 0.01 0 25.0028 0.05 1 26.0066 0.35 5 27.0165 2.64 38 28.0209 0.26 4 28.5212 0.01 0 29.0238 2.19 31 29.9800 0.01 0 31.0049 0.34 5 33.1276 0.01 0 34.1025 0.01 0 35.7355 0.01 0 35.9917 0.02 0 36.9997 0.27 4 37.3974 0.01 0 37.9994 0.82 12 39.0127 6.84 98 40.0180 0.91 13 40.3176 0.03 0 41.0271 14.00 200 42.0096 0.57 8 42.4828 0.03 0 43.0092 56.59 808 44.0082 0.32 5 45.0147 0.57 8 45.5546 0.02 0 46.9965 0.06 1 48.1091 0.02 0 48.5146 0.01 0 49.0041 0.12 2 49.3019 0.01 0 50.0011 1.88 27 51.0093 4.72 67 52.0150 1.52 22 53.0241 8.49 121 54.0378 0.41 6 55.0395 15.97 228 55.6508 0.01 0 56.0404 0.37 5 56.4473 0.01 0 57.0529 6.78 97 58.0527 0.19 3 59.0395 1.78 25 60.0350 0.02 0 60.2943 0.01 0 60.4838 0.01 0 61.0221 0.59 8 62.0138 1.59 23 63.0183 4.56 65 64.0213 0.94 13 65.0273 7.30 104 66.0323 1.49 21 67.0402 13.01 186 68.0441 0.51 7 69.0399 18.99 271 70.0193 0.52 7 71.0308 6.35 91 72.0107 0.08 1 72.6886 0.04 1 73.0364 0.24 3 73.9973 1.86 27 75.0136 2.26 32 76.0170 1.40 20 77.0236 19.34 276 78.0308 4.00 57 79.0370 14.02 200 80.0283 1.16 17 81.0506 12.75 182 82.0282 0.74 11 83.0622 44.28 632 84.0414 0.41 6 85.0615 13.44 192 86.0093 1.05 15 87.0221 4.93 70 88.0177 0.67 10 89.0345 3.52 50 90.0296 0.91 13 91.0387 38.98 557 92.0489 3.05 44 93.0601 21.83 312 94.0535 1.45 21 94.5017 0.09 1 95.0608 18.69 267 96.0487 1.03 15 96.5074 0.06 1 97.0468 3.79 54 98.0193 0.91 13 98.5693 0.05 1 99.0364 2.25 32 100.0631 0.27 4 101.0567 1.58 23 102.0376 3.09 44 103.0485 8.56 122 104.0482 3.39 48 105.0617 45.20 645 106.0654 3.23 46 107.0754 17.00 243 108.0531 1.61 23 109.0908 69.96 999 110.0591 0.97 14 111.0655 7.74 111 112.0333 0.52 7 113.0418 3.68 53 114.0294 1.54 22 115.0428 30.88 441 116.0489 9.66 138 117.0536 20.09 287 118.0523 4.11 59 119.0618 46.97 671 120.0546 2.49 36 121.0657 16.70 238 122.0402 1.54 22 122.5433 0.12 2 123.0605 4.58 65 124.0242 0.39 6 125.0566 2.48 35 126.0261 2.72 39 127.0492 18.51 264 128.0307 37.05 529 129.0351 36.89 527 130.0393 11.53 165 131.0479 24.40 348 132.0455 3.88 55 133.0507 17.22 246 134.0478 1.35 19 135.0555 21.88 312 136.0318 1.13 16 137.0498 6.68 95 138.0270 1.02 15 139.0209 8.48 121 140.0648 2.23 32 141.0289 33.78 482 142.0348 25.26 361 143.0418 36.36 519 144.0389 9.22 132 145.0545 23.76 339 146.0444 3.69 53 147.0386 24.14 345 148.0496 1.58 23 149.0537 4.88 70 150.0242 2.09 30 151.0526 8.17 117 152.0377 18.34 262 153.0428 21.80 311 154.0616 9.85 141 155.0623 33.28 475 156.0672 17.16 245 157.0731 30.71 439 158.0704 6.48 93 159.0686 16.49 235 160.0694 2.39 34 161.0758 9.13 130 162.0927 1.14 16 163.0722 5.63 80 164.0829 3.27 47 165.0673 38.58 551 166.0766 12.34 176 167.0851 23.86 341 168.0928 9.25 132 169.1014 25.62 366 170.1109 8.00 114 171.1147 18.63 266 172.1049 4.00 57 173.1216 19.62 280 174.1160 1.48 21 175.1151 3.02 43 176.0844 4.67 67 177.1043 5.36 77 178.0863 24.80 354 179.0932 33.02 472 180.1008 13.54 193 181.1027 26.44 378 182.1038 8.77 125 183.1104 19.77 282 184.1225 4.55 65 185.1030 8.15 116 186.1036 2.26 32 187.0967 4.62 66 188.0840 1.59 23 189.0769 15.02 214 190.0915 5.71 82 191.0824 18.00 257 192.0853 16.56 236 193.0921 30.29 433 194.1029 12.09 173 195.1028 24.20 346 196.1066 6.60 94 197.1111 13.74 196 198.0965 3.81 54 199.1202 13.97 199 200.0855 3.13 45 201.1022 3.51 50 202.0752 16.08 230 203.0766 16.70 238 204.0770 6.94 99 205.0911 19.21 274 205.6098 7.71 110 206.0893 14.55 208 207.0996 26.20 374 208.1120 9.40 134 209.1103 16.19 231 210.1057 4.27 61 211.1017 11.67 167 212.1115 1.75 25 213.0970 6.36 91 214.1110 2.02 29 215.0860 18.94 270 216.0945 9.32 133 217.0985 17.81 254 218.1097 8.96 128 219.1097 20.88 298 220.1335 10.24 146 221.1378 18.65 266 222.1411 5.45 78 223.1464 12.17 174 224.1389 2.79 40 225.1436 4.61 66 226.1171 5.97 85 227.1326 5.72 82 228.1320 7.59 108 229.1285 16.50 236 230.1420 7.84 112 231.1444 20.10 287 232.1538 9.48 135 233.1604 20.38 291 234.1757 7.44 106 235.1765 12.61 180 236.1777 3.03 43 237.1826 9.13 130 238.1862 3.09 44 239.1609 11.47 164 240.1328 3.23 46 241.1433 7.64 109 242.1526 5.06 72 243.1606 13.33 190 244.1606 6.96 99 245.1711 16.89 241 246.1670 8.86 127 247.1782 16.94 242 248.1815 5.01 72 249.1885 11.89 170 250.1658 3.56 51 251.2020 6.97 100 252.1549 5.69 81 253.1500 7.51 107 254.1522 3.27 47 255.1513 7.59 108 256.1642 4.70 67 257.1658 9.90 141 258.1761 5.01 72 259.1750 13.43 192 260.1859 5.58 80 261.1872 14.81 211 262.1938 3.09 44 263.1941 11.66 167 264.1830 3.37 48 265.1816 6.54 93 266.1600 3.45 49 267.1656 5.70 81 268.1514 3.02 43 269.1644 7.41 106 270.1693 3.83 55 271.1796 8.71 124 272.1767 3.48 50 273.1859 8.33 119 274.1920 3.22 46 275.2002 7.92 113 276.1817 3.77 54 277.1955 5.75 82 278.1523 1.62 23 279.1549 4.22 60 280.1443 2.40 34 281.1745 5.31 76 282.1797 2.96 42 283.1851 7.17 102 284.1780 3.19 46 285.1892 7.17 102 286.1822 2.27 32 287.1855 6.56 94 288.2263 1.88 27 289.2083 6.35 91 290.1872 1.82 26 291.1866 2.77 40 292.1744 1.30 19 293.1541 3.31 47 294.1762 1.72 25 295.1817 4.78 68 296.1841 2.34 33 297.1851 6.30 90 298.2015 2.64 38 299.1996 6.62 95 300.2030 1.85 26 301.2127 4.34 62 302.2138 1.43 20 303.1848 3.41 49 304.2101 0.96 14 305.1933 2.61 37 306.1920 1.52 22 307.1707 3.06 44 308.1851 1.59 23 309.1795 3.82 55 310.1724 2.02 29 311.1943 5.06 72 312.1792 1.87 27 313.1863 5.53 79 314.1767 1.49 21 315.2114 7.33 105 316.2091 1.33 19 316.6435 0.30 4 317.2239 2.49 36 318.1949 0.68 10 319.1796 1.83 26 320.1424 0.89 13 321.1751 2.50 36 322.1996 1.28 18 323.1868 3.42 49 324.1947 1.32 19 325.1943 3.88 55 326.1941 1.30 19 327.2077 3.80 54 328.1960 1.31 19 329.2151 2.96 42 330.2344 1.30 19 331.2267 1.41 20 332.2005 0.39 6 333.1932 1.35 19 334.2015 0.70 10 335.2184 1.96 28 336.2134 1.22 17 337.1881 3.59 51 338.2057 1.36 19 339.2047 3.07 44 340.2055 1.14 16 341.2305 2.87 41 342.2488 0.92 13 343.2451 1.54 22 344.2433 0.39 6 345.2246 0.61 9 346.1992 0.31 4 347.2153 0.95 14 348.2469 0.32 5 349.2088 1.57 22 350.2135 0.74 11 351.2337 3.03 43 352.2489 1.06 15 353.2388 3.90 56 354.2681 0.71 10 355.2566 2.07 30 356.2828 0.95 14 357.2631 0.80 11 358.2862 0.22 3 359.2822 0.49 7 360.2186 0.17 2 361.2388 0.50 7 362.2575 0.34 5 363.2456 1.18 17 364.2424 0.68 10 365.2497 2.14 31 366.3033 0.81 12 367.2886 3.31 47 368.2826 1.52 22 369.2853 1.44 21 370.2318 0.27 4 371.2982 0.48 7 372.3356 0.27 4 372.5736 0.11 2 373.2688 0.34 5 373.7705 0.11 2 374.4144 0.17 2 375.2778 1.14 16 376.3030 0.28 4 377.2481 0.66 9 378.2787 0.35 5 379.2942 1.92 27 380.2909 0.59 8 381.2964 2.89 41 382.3396 1.22 17 383.3112 2.55 36 384.2931 0.48 7 385.2650 0.54 8 386.3687 0.19 3 387.3134 0.31 4 388.3045 0.26 4 389.3197 0.80 11 390.2727 0.24 3 391.2719 0.54 8 392.2711 0.19 3 393.2672 1.16 17 394.2599 0.66 9 395.2801 3.30 47 396.3004 0.70 10 397.3398 0.86 12 398.3484 0.35 5 399.3110 3.00 43 400.2788 0.28 4 401.2690 0.52 7 402.3467 0.30 4 403.2737 0.31 4 403.8102 0.05 1 404.2883 0.13 2 405.3099 0.32 5 407.3002 0.56 8 408.3633 0.31 4 409.2911 2.19 31 410.2635 0.55 8 411.3013 3.20 46 412.3409 0.27 4 413.3000 0.40 6 414.2661 0.26 4 415.2871 0.51 7 415.8140 0.09 1 416.3152 0.14 2 417.2456 0.20 3 418.2018 0.09 1 419.2852 0.18 3 420.3996 0.11 2 421.3579 0.22 3 422.3060 0.11 2 423.3108 0.29 4 424.2716 0.34 5 425.3201 1.09 16 426.3086 0.56 8 426.7634 0.06 1 427.3418 0.76 11 428.2808 0.17 2 429.2439 0.21 3 430.3462 0.27 4 431.1961 0.20 3 431.7456 0.08 1 432.2162 0.07 1 433.3137 0.25 4 433.7379 0.05 1 434.3769 0.19 3 435.3217 0.30 4 435.9798 0.09 1 436.3749 0.11 2 436.7409 0.03 0 437.3818 0.26 4 438.2805 0.14 2 439.2378 0.22 3 439.6279 0.04 1 440.2398 0.13 2 441.2912 0.51 7 442.3212 0.71 10 443.3186 2.23 32 444.2733 0.51 7 444.6716 0.13 2 445.3379 0.26 4 445.8496 0.03 0 446.3116 0.08 1 447.3867 0.18 3 447.7457 0.05 1 448.4551 0.06 1 449.2900 0.19 3 450.1163 0.11 2 450.5854 0.04 1 451.3534 0.16 2 452.3913 0.16 2 453.2866 0.21 3 454.2662 0.12 2 455.2992 0.62 9 455.7977 0.13 2 456.3650 0.20 3 457.3380 1.88 27 458.4075 0.38 5 459.3257 2.58 37 460.3351 0.91 13 461.2827 0.17 2 461.5716 0.08 1 462.3026 0.11 2 463.3347 0.20 3 463.6891 0.05 1 464.3376 0.14 2 465.3045 0.29 4 465.7708 0.09 1 466.2319 0.13 2 467.3159 0.20 3 468.2125 0.18 3 469.2916 0.75 11 470.3123 0.74 11 471.3554 2.78 40 472.3384 0.32 5 472.7068 0.13 2 473.3060 0.25 4 474.3839 0.35 5 475.3688 0.21 3 475.8665 0.06 1 476.5244 0.05 1 477.3372 0.17 2 478.1886 0.12 2 478.6851 0.05 1 479.4566 0.32 5 480.4275 0.17 2 481.3744 0.21 3 481.7869 0.14 2 482.4245 0.10 1 483.4008 0.32 5 484.3445 0.69 10 485.3691 0.75 11 486.4144 0.22 3 487.3841 0.34 5 488.3935 0.72 10 489.6265 0.10 1 490.2404 0.06 1 490.5173 0.03 0 491.3205 0.18 3 492.3938 0.11 2 493.3675 0.24 3 494.3979 0.25 4 495.3976 0.37 5 496.4161 0.20 3 497.3522 0.14 2 498.3676 0.19 3 498.7978 0.10 1 499.4070 0.15 2 500.4466 0.18 3 501.4260 0.24 3 502.0302 0.10 1 502.4812 0.12 2 503.0011 0.09 1 503.5090 0.07 1 504.2958 0.17 2 504.8175 0.11 2 505.4098 0.15 2 506.0796 0.12 2 506.4274 0.09 1 507.3478 0.23 3 508.5086 0.08 1 509.3822 0.55 8 510.4468 0.14 2 511.3911 0.21 3 512.3286 0.16 2 513.3710 0.48 7 514.1744 0.13 2 514.9469 0.05 1 516.1306 0.15 2 516.9119 0.13 2 517.3610 0.13 2 518.0768 0.16 2 518.6447 0.19 3 519.3865 0.29 4 520.1214 0.18 3 521.3830 0.20 3 522.2350 0.20 3 523.2886 0.29 4 523.7792 0.09 1 524.3852 0.28 4 525.3597 0.27 4 526.2344 0.22 3 527.5499 0.21 3 529.8231 0.46 7 531.4594 0.34 5 531.9020 0.18 3 533.0337 0.20 3 534.3723 0.32 5 535.2858 0.43 6 536.5224 0.17 2 537.4133 0.33 5 538.2459 0.25 4 538.6639 0.11 2 539.3984 0.73 10 540.3756 0.28 4 541.3752 0.45 6 542.1581 0.22 3 543.2145 0.19 3 545.0851 0.53 8 547.4102 1.11 16 548.4326 1.07 15 550.9200 2.71 39 552.5917 1.38 20 554.4460 1.54 22 555.3242 1.07 15 556.8586 0.51 7 557.6990 0.35 5 559.3903 0.31 4 560.3790 0.90 13 561.4091 0.84 12 565.4283 12.30 176 569.6122 1.38 20 572.1647 0.80 11 574.2228 0.53 8 575.3003 0.32 5 576.0485 0.28 4 576.6950 0.20 3 579.4761 3.31 47 580.4693 18.70 267 581.4819 7.34 105 582.3272 0.41 6 583.3264 0.30 4 584.4396 0.13 2 584.7975 0.07 1 585.6412 0.10 1 586.2498 0.03 0 586.9241 0.04 1 587.4584 0.07 1 588.0289 0.06 1 588.7051 0.04 1 589.0198 0.02 0 589.6077 0.09 1 590.4049 0.08 1 590.9531 0.06 1 591.5618 0.05 1 591.9129 0.03 0 592.5131 0.04 1 593.6321 0.11 2 594.3360 0.12 2 594.8999 0.12 2 595.6402 0.23 3 596.5829 1.82 26 597.6071 5.61 80 598.6191 2.05 29 599.6295 0.11 2 600.2073 0.10 1 601.2091 0.12 2 602.1711 0.06 1 602.8945 0.07 1 603.4655 0.10 1 604.4017 0.13 2 605.4002 0.10 1 605.7723 0.06 1 606.0992 0.03 0 606.6571 0.11 2 607.5797 0.56 8 608.9318 0.07 1 609.6542 0.14 2 610.6042 0.56 8 611.1725 0.08 1 611.6365 0.16 2 612.6329 0.23 3 613.7765 0.13 2 617.5092 0.33 5 622.5715 6.32 90 623.5392 1.39 20 625.4816 10.53 150 640.4032 99.96 999 644.5637 4.33 62 //