MassBank Record: CA000060



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

ACCESSION: CA000060
RECORD_TITLE: Halocynthiaxanthin; 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: 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.  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] CA000060.jpg

CH$NAME: Halocynthiaxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O4 CH$EXACT_MASS: 598.40221 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(=O)CC(O3)(C(C)23)C(C)(C)CC(C2)O)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1 CH$LINK: CAS 81306-52-7 CH$LINK: LIPIDBANK VCA0004 CH$LINK: NIKKAJI J704.366J
AC$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 109.0544 MS$FOCUSED_ION: PRECURSOR_M/Z 598.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0544). set 999 for peak(m/z=598.4747,rel=2265).
PK$SPLASH: splash10-0535-2941010000-d87872fd1d7077b9c247 PK$NUM_PEAK: 648 PK$PEAK: m/z int. rel.int. 6.3743 0.01 0 7.4208 0.02 0 8.5627 0.01 0 8.8596 0.01 0 11.6204 0.01 0 12.2109 0.01 0 12.4633 0.01 0 12.9902 0.02 0 13.9988 0.03 1 14.9990 0.23 5 16.9494 0.01 0 17.4833 0.01 0 17.9749 0.01 0 18.9580 0.01 0 22.9520 0.03 1 23.7605 0.01 0 23.9960 0.01 0 24.9953 0.01 0 25.2179 0.02 0 25.9868 0.18 4 26.9938 1.86 42 28.0035 0.21 5 29.0006 2.03 46 29.9603 0.01 0 30.9821 0.45 10 31.8723 0.03 1 35.9771 0.01 0 36.3560 0.01 0 36.9686 0.19 4 37.2799 0.03 1 37.9713 0.49 11 38.9894 4.54 103 39.4014 0.01 0 39.9937 0.66 15 41.0051 11.09 251 41.5897 0.01 0 42.0015 0.36 8 42.9900 30.91 700 43.4609 0.03 1 43.6517 0.02 0 43.9904 0.33 7 44.9991 0.57 13 45.7678 0.04 1 46.3936 0.01 0 46.9935 0.03 1 47.4215 0.01 0 47.9782 0.02 0 48.9773 0.09 2 49.2785 0.01 0 49.9803 1.31 30 50.9800 2.97 67 51.9891 1.04 24 53.0029 6.14 139 53.7093 0.01 0 54.0069 0.21 5 55.0151 11.89 269 56.0275 0.44 10 57.0319 6.39 145 57.5008 0.01 0 58.0169 0.16 4 59.0177 1.58 36 59.9091 0.02 0 60.9816 0.38 9 61.5977 0.01 0 61.9883 1.09 25 62.9933 3.22 73 64.0076 0.74 17 65.0024 5.25 119 66.0087 1.13 26 67.0166 9.00 204 68.0120 0.50 11 69.0163 14.48 328 70.0064 0.52 12 71.0104 5.48 124 72.0269 0.07 2 72.3164 0.01 0 73.0174 0.11 2 73.9724 1.01 23 74.9810 1.64 37 75.3865 0.08 2 75.9943 1.10 25 76.9991 14.64 332 77.9927 2.77 63 79.0064 10.95 248 79.5025 0.05 1 80.0231 0.93 21 81.0231 9.62 218 82.0100 0.69 16 83.0369 31.20 707 84.0294 0.40 9 85.0339 11.39 258 85.9942 0.61 14 86.9945 4.92 111 87.9866 0.54 12 88.9839 2.36 53 89.3787 0.14 3 90.0351 0.83 19 91.0130 29.80 675 92.0176 2.21 50 93.0300 16.46 373 94.0352 1.18 27 94.4894 0.14 3 95.0330 13.89 315 96.0269 0.99 22 97.0257 3.01 68 97.9797 0.49 11 98.4223 0.04 1 99.0213 1.16 26 100.0070 0.24 5 101.0183 0.99 22 102.0024 2.29 52 103.0120 6.55 148 104.0278 2.85 65 105.0372 30.30 687 106.0387 1.95 44 107.0462 13.54 307 108.0285 1.48 34 109.0544 44.09 999 110.0216 0.70 16 111.0285 5.78 131 111.4768 0.07 2 112.0357 0.30 7 113.0219 2.79 63 113.9686 0.88 20 115.0033 20.16 457 116.0113 7.02 159 117.0152 15.31 347 118.0192 2.58 58 119.0247 32.45 735 120.0289 1.78 40 121.0260 10.75 244 122.0188 1.43 32 123.0201 3.77 85 123.5098 0.11 2 124.0128 0.31 7 125.0328 1.58 36 125.9778 1.47 33 127.0092 11.76 266 127.9986 23.86 541 128.9994 23.99 544 130.0044 8.50 193 131.0136 17.21 390 132.0255 3.32 75 133.0183 12.68 287 134.0152 1.55 35 135.0220 16.24 368 136.0082 1.05 24 137.0088 4.86 110 137.3890 0.15 3 138.0154 0.65 15 138.9821 5.77 131 140.0115 1.67 38 140.9892 22.23 504 142.0032 16.59 376 143.0110 25.42 576 144.0228 6.65 151 145.0209 18.67 423 146.0053 2.98 68 147.0158 26.87 609 148.0259 1.73 39 149.0399 4.27 97 150.0001 1.18 27 151.0294 5.20 118 152.0093 12.54 284 153.0138 14.69 333 154.0297 7.73 175 155.0332 21.14 479 156.0435 12.34 280 157.0458 21.17 480 158.0415 5.02 114 159.0486 14.37 326 160.0446 2.44 55 161.0578 7.09 161 162.0390 0.89 20 163.0435 3.30 75 164.0549 2.06 47 165.0340 25.02 567 166.0469 8.80 199 167.0592 17.71 401 168.0708 7.17 162 169.0771 18.99 430 170.0903 6.52 148 171.0787 14.24 323 172.0721 3.51 80 173.0859 10.30 233 174.0672 1.22 28 175.0930 2.75 62 176.0622 3.05 69 177.0653 3.22 73 178.0570 15.14 343 179.0570 20.71 469 180.0621 8.91 202 181.0665 19.60 444 182.0821 7.10 161 183.0696 15.87 360 184.0699 4.35 99 185.0678 6.89 156 186.0846 1.65 37 187.0594 3.56 81 188.0638 1.14 26 189.0398 9.85 223 190.0546 4.10 93 191.0501 14.97 339 192.0524 9.74 221 193.0582 19.61 444 194.0663 9.04 205 195.0703 19.54 443 196.0703 5.55 126 197.0770 11.99 272 198.0751 2.70 61 199.0784 5.43 123 200.0439 2.04 46 201.0712 2.97 67 202.0378 9.09 206 203.0462 10.13 230 204.0507 4.42 100 205.0526 11.02 250 206.0734 8.53 193 207.0748 17.65 400 208.0767 6.85 155 209.0838 13.73 311 210.0744 3.27 74 211.0793 9.83 223 212.0925 1.59 36 213.0645 4.36 99 214.6052 6.26 142 215.0670 11.50 261 216.0775 5.50 125 217.0900 11.76 266 218.0937 5.06 115 219.1025 11.75 266 220.1055 5.72 130 221.1168 11.68 265 222.1146 4.74 107 223.1128 9.97 226 224.1068 2.75 62 225.1276 4.41 100 226.1007 3.28 74 227.1053 4.03 91 228.1103 4.48 102 229.1048 8.95 203 230.1278 4.49 102 231.1232 10.66 242 232.1392 5.76 131 233.1458 11.63 264 234.1507 4.58 104 235.1387 8.42 191 236.1506 2.65 60 237.1363 6.34 144 238.1396 1.26 29 239.1090 6.39 145 240.1208 1.76 40 241.1251 5.33 121 242.1315 2.85 65 243.1226 8.22 186 244.1343 3.81 86 245.1355 10.18 231 246.1417 5.24 119 247.1436 8.94 203 248.1490 2.91 66 249.1438 6.06 137 250.1201 1.68 38 251.1609 3.01 68 252.1114 3.17 72 253.1310 5.12 116 254.1306 1.94 44 255.1275 6.53 148 256.1449 3.54 80 257.1455 7.88 179 258.1480 3.24 73 259.1441 7.30 165 260.1540 2.86 65 261.1595 7.04 160 262.1779 1.65 37 263.1542 5.67 128 264.1575 1.66 38 265.1345 4.10 93 266.1243 2.28 52 267.1458 5.16 117 268.1440 2.04 46 269.1519 7.28 165 270.1555 2.90 66 271.1530 6.39 145 272.1524 2.15 49 273.1631 5.83 132 274.1647 2.05 46 275.1555 4.18 95 276.1733 1.47 33 277.1661 2.94 67 278.1690 0.68 15 279.1564 3.02 68 280.1410 1.60 36 281.1573 5.69 129 282.1549 2.49 56 283.1560 4.50 102 284.1590 1.92 44 285.1527 5.22 118 286.1498 2.07 47 287.1740 3.82 87 288.1385 1.08 24 289.1648 2.57 58 290.1488 0.94 21 291.1519 1.96 44 292.1095 0.94 21 293.1810 2.88 65 294.1667 1.62 37 295.1460 3.71 84 295.5970 0.22 5 296.1522 1.81 41 297.1508 3.57 81 298.1923 1.71 39 299.1645 4.24 96 300.1322 1.51 34 301.1586 2.78 63 302.2074 0.74 17 303.1758 1.82 41 304.1728 0.51 12 305.1543 1.69 38 306.1739 0.68 15 307.1621 2.99 68 308.1775 1.08 24 309.1487 2.24 51 310.1582 1.09 25 311.1552 2.76 63 312.1603 1.12 25 313.1656 3.20 73 314.1870 0.71 16 315.1849 3.66 83 316.1702 0.79 18 317.1542 1.46 33 318.1210 0.35 8 319.1370 1.26 29 320.1803 0.59 13 321.1650 1.77 40 322.1722 0.70 16 323.1558 1.88 43 324.1348 0.99 22 325.1695 1.99 45 326.1696 0.76 17 327.1729 2.96 67 328.1829 0.86 19 328.5720 0.12 3 329.2025 1.78 40 330.2065 0.75 17 331.1947 1.63 37 332.2133 0.59 13 333.2036 3.82 87 334.2496 0.90 20 335.2259 1.82 41 336.1641 0.42 10 337.2011 1.52 34 338.2044 0.86 19 339.2149 1.90 43 340.1700 0.79 18 341.2158 2.08 47 341.6466 0.13 3 342.2062 0.61 14 342.6705 0.14 3 343.2159 1.54 35 344.2225 0.37 8 345.2229 1.37 31 346.2458 1.09 25 347.2513 1.70 39 348.2491 1.02 23 349.2295 0.83 19 350.3788 0.36 8 351.1972 1.02 23 352.2306 0.42 10 353.1989 1.23 28 354.1896 0.60 14 355.2554 1.34 30 356.2019 0.32 7 357.2552 1.00 23 358.2705 0.25 6 359.2461 1.05 24 360.2904 0.90 20 361.2743 0.92 21 362.2519 0.40 9 362.8453 0.15 3 363.3142 0.46 10 364.2188 0.24 5 364.6288 0.16 4 365.2766 0.72 16 366.1540 0.25 6 367.2700 0.81 18 367.7540 0.13 3 368.2937 0.32 7 369.2333 1.31 30 370.1889 0.53 12 371.2370 0.96 22 372.2725 0.63 14 373.2875 1.08 24 374.2898 0.89 20 375.2668 0.44 10 375.6478 0.09 2 376.3029 0.14 3 376.6903 0.06 1 377.2435 0.17 4 378.1364 0.18 4 379.2574 0.51 12 380.2539 0.17 4 381.2484 0.99 22 382.2876 0.23 5 383.2615 1.17 27 384.2372 0.36 8 385.2784 1.68 38 386.3198 1.06 24 387.2815 0.53 12 388.3120 0.45 10 389.2277 0.35 8 390.3190 0.18 4 391.2876 0.20 5 391.7839 0.06 1 392.2132 0.16 4 393.2810 0.44 10 394.3234 0.36 8 395.2366 0.93 21 396.2777 0.23 5 397.2598 0.79 18 398.2675 0.24 5 399.2674 2.32 53 400.3202 1.91 43 401.2979 4.19 95 402.2534 0.84 19 402.6833 0.12 3 403.2218 0.11 2 403.7732 0.10 2 404.3678 0.09 2 404.6203 0.07 2 405.3236 0.23 5 406.3867 0.23 5 407.3012 0.26 6 407.7888 0.06 1 408.4460 0.11 2 409.3768 0.45 10 409.7110 0.16 4 410.3012 0.42 10 411.2801 1.09 25 412.3022 0.44 10 413.2724 2.91 66 414.2727 0.86 19 415.3291 3.21 73 416.3392 0.22 5 417.3191 4.60 104 418.2863 0.78 18 419.2744 0.10 2 419.6502 0.10 2 420.1139 0.04 1 420.3874 0.07 2 421.4156 0.09 2 422.3065 0.07 2 422.7191 0.05 1 423.2134 0.12 3 424.4324 0.12 3 424.7220 0.04 1 425.3155 0.49 11 426.2963 0.27 6 427.3044 1.83 41 428.2998 1.75 40 429.3146 8.29 188 429.8360 0.27 6 430.3187 0.48 11 430.7583 0.09 2 431.2315 0.13 3 432.3699 0.05 1 433.3804 0.14 3 434.2951 0.18 4 434.6533 0.04 1 435.3266 0.29 7 435.7600 0.07 2 436.1471 0.06 1 437.1612 0.09 2 437.4507 0.04 1 438.1801 0.15 3 439.3304 0.38 9 440.1160 0.09 2 440.4456 0.05 1 441.2985 0.46 10 442.3179 0.99 22 443.3102 1.16 26 444.2546 0.45 10 445.2870 1.31 30 446.1339 0.11 2 447.2963 0.16 4 448.2746 0.10 2 449.2274 0.10 2 449.7494 0.04 1 450.2971 0.05 1 451.3142 0.21 5 451.7979 0.07 2 452.3713 0.13 3 453.2652 0.20 5 453.5648 0.18 4 454.1319 0.17 4 454.5725 0.09 2 455.3848 0.14 3 455.7774 0.07 2 456.4343 0.10 2 456.8606 0.11 2 457.3205 0.17 4 457.8301 0.06 1 458.3414 0.12 3 459.1684 0.12 3 459.6075 0.05 1 460.3336 0.18 4 461.4125 0.13 3 462.0650 0.02 0 462.5491 0.14 3 463.3636 0.16 4 463.9023 0.07 2 464.3898 0.10 2 465.2492 0.19 4 465.9353 0.12 3 466.4568 0.06 1 467.0342 0.09 2 467.5077 0.15 3 468.5955 0.22 5 469.1299 0.15 3 469.4706 0.16 4 470.9875 0.45 10 471.9812 0.10 2 472.2868 0.08 2 472.6645 0.05 1 473.0582 0.10 2 473.4487 0.11 2 474.4026 0.15 3 475.3277 0.26 6 475.9264 0.14 3 476.3170 0.34 8 476.7524 0.03 1 477.3607 0.22 5 478.2332 0.18 4 478.7472 0.09 2 479.2740 0.27 6 479.5910 0.12 3 480.4108 0.09 2 481.3957 0.17 4 482.2621 0.22 5 483.3415 0.44 10 484.0175 0.35 8 484.6454 0.20 5 485.4991 0.20 5 486.4955 0.17 4 488.2899 0.19 4 489.2193 0.11 2 489.5205 0.18 4 490.3009 0.11 2 491.2945 0.25 6 491.7496 0.25 6 492.3234 0.41 9 492.8972 0.15 3 493.4292 0.28 6 494.3656 0.16 4 494.7546 0.10 2 495.4382 0.29 7 496.2066 0.19 4 496.5349 0.12 3 497.3690 0.46 10 498.4082 0.42 10 499.0439 0.12 3 499.7853 0.13 3 500.3842 0.10 2 501.2587 0.18 4 503.0013 0.36 8 503.6981 0.17 4 504.3388 0.25 6 504.8130 0.18 4 505.3433 0.23 5 506.3477 1.36 31 507.3283 0.19 4 508.0172 0.20 5 508.8601 0.12 3 509.4418 0.42 10 511.3873 0.62 14 512.3986 1.25 28 513.3586 0.62 14 514.3797 0.10 2 515.0177 0.12 3 515.3912 0.07 2 515.7407 0.08 2 516.3322 0.02 0 516.6849 0.04 1 517.4449 0.19 4 518.3828 0.90 20 519.3785 0.94 21 520.4413 0.13 3 520.8351 0.04 1 521.3762 0.26 6 522.0485 0.06 1 522.5527 0.09 2 523.3836 0.35 8 524.3858 0.28 6 525.5226 0.39 9 526.2831 0.32 7 527.4585 0.64 15 528.7572 0.26 6 529.4955 0.28 6 530.2675 0.19 4 531.1019 0.15 3 531.7650 0.11 2 532.3353 0.17 4 532.9504 0.11 2 533.7946 0.23 5 534.3024 0.14 3 536.0391 0.13 3 536.4380 0.20 5 537.9505 0.26 6 539.3766 1.79 41 540.4055 0.86 19 541.4007 0.40 9 542.2789 0.46 10 542.8704 0.05 1 543.2855 0.19 4 543.4858 0.09 2 544.1430 0.09 2 544.7329 0.12 3 545.2555 0.08 2 546.0522 0.16 4 546.5635 0.16 4 547.2722 0.24 5 547.6104 0.09 2 547.8894 0.09 2 548.5644 0.13 3 549.3099 0.23 5 549.8326 0.08 2 550.2527 0.14 3 551.0031 0.13 3 551.4265 0.19 4 552.5891 0.32 7 553.4214 0.50 11 555.3909 1.64 37 557.0076 0.72 16 559.4058 0.83 19 561.8796 0.99 22 565.1554 8.30 188 566.3184 0.45 10 566.8975 0.28 6 567.5393 0.42 10 568.4692 0.63 14 569.4634 0.45 10 570.7039 0.61 14 580.5578 23.50 532 581.6025 3.71 84 583.5618 37.23 844 598.4747 99.97 999 601.3997 8.58 194 602.5118 3.75 85 603.4551 1.93 44 //