MassBank Record: CA000035



 Cyclocrassostreaxanthin A; FAB-EBEB; MS2; m/z: 616.41; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000035
RECORD_TITLE: Cyclocrassostreaxanthin A; FAB-EBEB; MS2; m/z: 616.41; [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: 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] CA000035.jpg

CH$NAME: Cyclocrassostreaxanthin A CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O5 CH$EXACT_MASS: 616.41277 CH$SMILES: C(C(C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)=O)C(O1)(C)C(CC(CC(C)=O)1)C CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1 CH$LINK: CAS 256505-51-8
AC$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 155.1009 MS$FOCUSED_ION: PRECURSOR_M/Z 616.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=155.1009). set 999 for peak(m/z=616.4394,rel=1325).
PK$SPLASH: splash10-066r-2910004000-0e4f6cc8afdd744e51cb PK$NUM_PEAK: 613 PK$PEAK: m/z int. rel.int. 14.0148 0.01 0 15.0259 0.09 1 22.9880 0.02 0 24.9374 0.01 0 26.0102 0.04 1 27.0212 0.36 5 28.0227 0.05 1 29.0327 0.23 3 31.0142 0.02 0 36.9965 0.03 0 38.0139 0.07 1 39.0256 0.79 10 40.0363 0.12 2 41.0411 1.82 24 42.0393 0.21 3 43.0207 27.41 363 44.0252 0.13 2 45.0281 0.11 1 45.2289 0.01 0 48.1545 0.01 0 49.0111 0.01 0 50.0152 0.17 2 51.0243 0.43 6 52.0300 0.20 3 53.0403 0.99 13 54.0408 0.12 2 55.0504 2.88 38 56.0449 0.15 2 57.0554 0.33 4 58.0430 0.17 2 59.0514 0.18 2 60.0411 0.02 0 61.0318 0.09 1 62.0257 0.11 1 63.0341 0.34 5 64.0267 0.09 1 65.0438 0.68 9 66.0525 0.24 3 67.0576 1.11 15 68.0694 0.21 3 69.0581 2.68 36 70.0557 0.38 5 71.0545 0.84 11 72.0685 0.07 1 73.0406 0.02 0 74.0238 0.10 1 75.0496 0.14 2 76.0302 0.09 1 77.0417 1.75 23 78.0511 0.44 6 79.0571 1.61 21 80.0622 0.31 4 81.0663 1.50 20 82.0533 0.37 5 83.0793 2.76 37 84.0841 0.12 2 85.0512 0.41 5 86.0289 0.05 1 87.0445 0.33 4 87.5831 0.01 0 88.0464 0.02 0 89.0495 0.22 3 90.0525 0.12 2 91.0647 3.75 50 92.0753 0.46 6 93.0843 2.06 27 94.0790 0.33 4 95.0899 4.14 55 96.0748 1.11 15 97.0809 4.91 65 98.0615 0.25 3 99.0692 0.14 2 99.4887 0.01 0 100.0581 0.06 1 101.0602 0.11 1 102.0629 0.21 3 103.0691 0.71 9 104.0716 0.38 5 105.0873 3.87 51 106.0880 0.49 6 107.0935 1.77 23 108.0781 0.44 6 109.0946 1.78 24 110.0777 0.13 2 111.0924 1.72 23 112.0945 0.20 3 113.1070 45.39 601 114.1011 0.50 7 115.0597 2.12 28 116.0656 0.76 10 117.0717 1.99 26 118.0736 0.45 6 119.0829 3.81 50 120.0793 0.62 8 121.0815 2.00 26 122.0707 0.45 6 123.0773 1.12 15 124.0679 0.09 1 125.0817 0.86 11 126.0722 0.22 3 127.0553 0.83 11 128.0485 2.45 32 129.0533 2.54 34 130.0681 1.00 13 131.0652 2.45 32 132.0695 0.85 11 132.5024 0.04 1 133.0780 1.99 26 134.0657 0.34 5 134.5217 0.02 0 135.0708 1.64 22 136.0638 0.46 6 137.0787 0.85 11 138.0520 0.08 1 139.0759 1.36 18 140.0699 0.14 2 141.0442 1.95 26 142.0552 1.74 23 143.0658 3.12 41 144.0672 1.21 16 145.0755 3.97 53 146.0626 0.66 9 147.0716 2.21 29 148.0712 0.36 5 149.0719 0.69 9 150.0825 0.19 3 151.0566 0.37 5 152.0512 0.84 11 153.0798 1.82 24 154.0764 0.70 9 155.1009 75.40 999 156.0888 2.15 28 157.0987 2.90 38 158.0884 0.82 11 159.0941 2.72 36 160.0946 1.75 23 161.1051 1.45 19 162.1059 0.20 3 163.1182 0.60 8 164.1040 0.16 2 165.0800 1.67 22 166.0993 0.61 8 167.0998 1.18 16 168.1178 0.58 8 169.1168 1.80 24 170.1272 0.75 10 171.1309 1.79 24 172.1213 0.70 9 173.1323 1.43 19 174.1335 0.30 4 175.1430 0.51 7 175.6175 0.02 0 176.1044 0.18 2 177.1154 0.25 3 178.1026 0.86 11 179.1089 1.46 19 180.1083 0.58 8 181.1237 2.48 33 182.1183 0.64 8 183.1244 1.61 21 184.1173 0.58 8 185.1185 1.42 19 186.1297 0.37 5 187.1169 0.73 10 188.0955 0.17 2 189.1009 0.56 7 190.0776 0.20 3 191.0951 0.73 10 192.0962 0.51 7 193.1025 1.05 14 194.1049 0.60 8 195.1094 1.99 26 196.1176 0.62 8 197.1202 1.74 23 198.1203 0.49 6 199.1101 0.97 13 200.1082 0.33 4 201.1364 0.47 6 202.0767 0.37 5 203.1013 0.64 8 203.6014 0.02 0 204.1016 0.25 3 205.0932 0.63 8 206.1117 0.48 6 207.1044 1.01 13 208.1193 0.90 12 209.1192 1.40 19 209.6007 0.08 1 210.1165 0.39 5 211.1206 1.04 14 212.1205 0.28 4 213.1193 0.67 9 214.1327 0.15 2 215.1122 0.57 8 216.1141 0.24 3 217.1196 0.41 5 218.1114 0.19 3 219.1335 0.60 8 220.1357 0.36 5 221.1588 2.65 35 222.1306 0.41 5 223.1405 1.07 14 223.6158 0.18 2 224.1367 0.33 4 225.1475 0.62 8 226.1493 0.22 3 227.1672 0.36 5 228.1684 0.17 2 229.1589 0.39 5 230.1562 0.17 2 230.6833 0.14 2 231.1492 0.38 5 232.1599 0.31 4 233.1788 0.95 13 234.1825 0.48 6 235.1791 0.68 9 236.1766 0.18 2 237.1698 0.53 7 238.1634 0.23 3 239.1495 0.44 6 240.1770 0.13 2 241.1796 0.20 3 242.1211 0.08 1 243.1671 0.21 3 243.5790 0.03 0 244.1757 0.15 2 245.1688 0.50 7 246.1923 1.04 14 246.6378 0.04 1 247.1861 0.83 11 248.1740 0.24 3 249.1907 0.58 8 250.2157 0.16 2 251.2015 0.43 6 252.1924 0.15 2 253.1978 0.16 2 254.2132 0.05 1 255.1750 0.16 2 256.1942 0.07 1 257.1947 0.17 2 258.1813 0.20 3 259.1888 0.35 5 260.2094 0.20 3 261.2048 0.38 5 262.2080 0.17 2 263.1973 0.46 6 264.2233 0.18 2 265.2195 0.29 4 266.2224 0.07 1 267.1985 0.12 2 268.1877 0.05 1 269.2010 0.13 2 270.1988 0.05 1 271.2096 0.37 5 272.2286 0.24 3 273.2352 0.42 6 274.2437 0.27 4 275.2318 0.27 4 276.2408 0.12 2 277.2167 0.32 4 278.2279 0.12 2 279.2267 0.19 3 279.7708 0.10 1 280.2314 0.05 1 281.2686 0.12 2 282.2248 0.06 1 283.2339 0.12 2 284.2513 0.17 2 285.2434 0.61 8 286.2597 1.70 23 287.2475 0.56 7 288.2452 0.08 1 289.2320 0.20 3 290.2397 0.10 1 290.5992 0.01 0 291.2414 0.30 4 292.2721 0.14 2 293.2806 0.17 2 294.2415 0.07 1 295.2361 0.07 1 296.2550 0.10 1 297.2651 0.32 4 298.2574 0.67 9 299.2691 0.90 12 300.2650 0.21 3 301.2292 0.10 1 302.2240 0.06 1 303.2399 0.15 2 304.2175 0.07 1 304.5936 0.01 0 305.2498 0.19 3 306.2264 0.06 1 307.2159 0.07 1 308.3659 0.04 1 309.2357 0.15 2 310.2388 0.17 2 311.2516 0.69 9 312.2519 0.35 5 313.2621 0.44 6 314.3109 0.03 0 315.2316 0.06 1 316.2151 0.06 1 317.2453 0.11 1 318.2710 0.07 1 319.2711 0.14 2 320.2314 0.08 1 321.2352 0.09 1 322.2215 0.07 1 323.2305 0.15 2 324.2414 0.27 4 325.2444 0.18 2 325.7106 0.01 0 326.2733 0.08 1 327.2349 0.12 2 328.2642 0.02 0 329.2616 0.08 1 330.2543 0.03 0 331.2520 0.09 1 332.2596 0.04 1 333.2336 0.11 1 334.2786 0.08 1 335.2498 0.09 1 335.6218 0.01 0 336.2259 0.06 1 337.2763 0.11 1 338.2786 0.09 1 339.2633 0.10 1 340.2563 0.04 1 341.2494 0.04 1 341.7406 0.01 0 342.2845 0.03 0 342.6804 0.01 0 343.2953 0.06 1 344.3046 0.02 0 345.2675 0.07 1 346.2385 0.04 1 347.2596 0.10 1 348.2697 0.06 1 349.2606 0.21 3 350.2790 0.10 1 351.2880 0.19 3 352.2922 0.14 2 353.2644 0.10 1 354.2287 0.03 0 355.2528 0.06 1 356.1803 0.02 0 357.2322 0.03 0 358.1891 0.02 0 359.2639 0.06 1 360.3033 0.04 1 361.2913 0.09 1 362.2827 0.12 2 363.2888 0.24 3 364.2837 0.71 9 365.3078 0.41 5 366.2949 0.08 1 367.2483 0.04 1 367.6410 0.01 0 368.2890 0.02 0 369.3089 0.07 1 369.8001 0.02 0 370.3365 0.02 0 371.2526 0.04 1 372.2706 0.02 0 373.2953 0.07 1 374.2765 0.04 1 374.8018 0.02 0 375.3160 0.12 2 376.3282 0.19 3 377.3130 0.35 5 378.3093 0.18 2 379.3219 0.15 2 380.3169 0.03 0 381.2861 0.05 1 382.3023 0.09 1 383.3625 0.03 0 384.3996 0.01 0 385.3340 0.05 1 386.3816 0.04 1 387.3567 0.05 1 388.3431 0.09 1 389.3136 0.21 3 390.3197 0.89 12 391.3276 0.35 5 392.3680 0.05 1 393.2806 0.03 0 394.2339 0.01 0 395.3151 0.06 1 396.3237 0.12 2 397.2789 0.02 0 398.4026 0.01 0 398.9565 0.01 0 399.3193 0.01 0 399.8003 0.01 0 400.3834 0.02 0 401.2921 0.05 1 402.2301 0.04 1 403.3383 0.17 2 404.3285 0.11 1 405.3284 0.08 1 406.3479 0.01 0 407.3853 0.02 0 408.3532 0.02 0 409.2142 0.02 0 409.5433 0.01 0 410.4190 0.02 0 411.2997 0.02 0 411.6289 0.01 0 412.1349 0.01 0 413.3062 0.03 0 414.5229 0.01 0 415.3374 0.03 0 416.2899 0.03 0 417.3477 0.21 3 418.3661 0.39 5 419.3701 1.02 14 420.3192 0.06 1 420.7775 0.02 0 421.3023 0.02 0 421.8141 0.01 0 422.3163 0.02 0 423.3451 0.01 0 424.3480 0.03 0 425.4126 0.01 0 426.2537 0.02 0 426.9765 0.01 0 427.4336 0.03 0 428.3721 0.02 0 429.3739 0.05 1 430.3548 0.05 1 431.3276 0.18 2 432.3882 0.09 1 433.3742 0.22 3 434.3652 0.04 1 435.3245 0.04 1 436.3276 0.02 0 436.7975 0.01 0 437.2270 0.01 0 438.3502 0.01 0 439.3227 0.01 0 440.0587 0.01 0 440.4915 0.01 0 441.3734 0.01 0 442.3365 0.02 0 443.3241 0.08 1 444.3409 0.13 2 445.3286 0.23 3 446.3472 0.77 10 447.3481 0.57 8 448.3490 0.33 4 449.3858 0.04 1 449.6957 0.01 0 450.3772 0.01 0 451.3152 0.02 0 453.3667 0.02 0 454.3244 0.01 0 454.6977 0.01 0 455.3828 0.02 0 456.2871 0.02 0 456.6605 0.01 0 457.3912 0.02 0 458.3590 0.38 5 459.3528 0.06 1 460.3598 0.30 4 461.3619 2.39 32 462.3674 0.31 4 463.3356 0.05 1 464.4973 0.01 0 465.3016 0.01 0 466.5235 0.01 0 467.2987 0.01 0 468.3031 0.01 0 469.3693 0.02 0 470.4015 0.06 1 471.3903 0.07 1 472.3724 0.02 0 473.3626 0.05 1 474.3968 0.02 0 475.3498 0.05 1 476.2948 0.01 0 476.9184 0.01 0 477.3828 0.01 0 478.1981 0.01 0 479.3561 0.02 0 480.4671 0.02 0 481.4320 0.01 0 482.4067 0.01 0 483.3230 0.01 0 484.3564 0.03 0 484.9754 0.01 0 485.4255 0.01 0 486.3583 0.02 0 487.3448 0.06 1 488.4109 0.04 1 489.3553 0.08 1 490.3745 0.07 1 491.0215 0.01 0 491.6816 0.01 0 492.4359 0.03 0 492.8326 0.02 0 494.3627 0.01 0 495.3156 0.01 0 496.4231 0.04 1 497.4055 0.11 1 498.2870 0.02 0 499.3814 0.02 0 500.3997 0.02 0 501.4491 0.04 1 502.4497 0.04 1 503.3871 0.14 2 504.4106 1.84 24 505.3076 0.05 1 506.4287 0.04 1 507.7808 0.03 0 508.3804 0.05 1 509.3832 0.08 1 510.3975 0.67 9 511.4361 0.02 0 511.7726 0.01 0 512.4927 0.01 0 513.3414 0.02 0 514.4193 0.04 1 515.4323 0.06 1 516.4485 0.32 4 517.4209 0.12 2 518.2487 0.06 1 520.0540 0.06 1 520.8948 0.04 1 522.4271 0.15 2 523.3983 0.07 1 524.4346 0.69 9 526.1251 0.01 0 527.1695 0.01 0 527.7310 0.01 0 528.5506 0.02 0 529.4579 0.03 0 530.4351 0.05 1 531.4350 0.03 0 531.8003 0.01 0 532.3912 0.05 1 533.4269 0.01 0 533.7874 0.01 0 535.4289 0.04 1 536.4194 1.03 14 537.4408 0.15 2 538.3698 0.02 0 539.0925 0.01 0 539.6722 0.01 0 540.3853 0.02 0 541.4378 0.02 0 542.3913 0.06 1 543.4033 0.04 1 544.4154 0.03 0 545.4763 0.03 0 546.0109 0.02 0 546.5730 0.01 0 546.8947 0.01 0 547.6097 0.01 0 548.4563 0.01 0 549.5272 0.01 0 550.2292 0.01 0 550.6323 0.01 0 552.9597 0.01 0 553.8423 0.01 0 554.3706 0.01 0 555.4256 0.04 1 556.4758 0.02 0 557.4382 0.07 1 558.4658 0.27 4 559.4592 0.37 5 560.4657 0.03 0 561.3617 0.02 0 562.4431 0.02 0 563.4579 0.01 0 564.0239 0.01 0 564.7737 0.01 0 565.3950 0.01 0 565.9708 0.01 0 567.2607 0.01 0 568.6401 0.02 0 569.4064 0.03 0 570.3630 0.02 0 572.4752 0.19 3 573.4840 1.95 26 574.3857 0.09 1 575.5181 0.02 0 575.8561 0.01 0 576.7887 0.01 0 577.8530 0.01 0 578.6476 0.02 0 579.0782 0.01 0 580.3084 0.02 0 581.4786 0.02 0 582.3058 0.02 0 583.2940 0.04 1 584.0450 0.01 0 584.6252 0.02 0 585.4429 0.02 0 586.4930 0.04 1 587.5074 0.05 1 588.4943 0.06 1 588.8796 0.04 1 589.7966 0.04 1 591.1917 0.05 1 592.7202 0.06 1 594.6960 0.08 1 598.4921 2.23 30 599.4716 0.19 3 600.4722 0.27 4 601.4875 1.33 18 616.4394 99.97 999 621.9836 0.27 4 623.2879 0.15 2 //