MassBank Record: CA000034



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

ACCESSION: CA000034
RECORD_TITLE: Crassostreaxanthin A; 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: Yasuhiro Fujiwara, Takashi Maoka, Masahiro Ookubo and Takao Matsuno, Crassostreaxanthin A and B, Novel marine carotenoids from theoyster Crassostrea gigas, Tetrahedron Lett, 33, 4941-4944 (1992).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000034.jpg

CH$NAME: Crassostreaxanthin A CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O4 CH$EXACT_MASS: 598.40221 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C(CC(O2)(C)C(CC(CC(C)=O)2)C)=O)C)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1 CH$LINK: NIKKAJI J2.211.920F
AC$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 155.0615 MS$FOCUSED_ION: PRECURSOR_M/Z 598.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=155.0615). set 999 for peak(m/z=598.6085,rel=1563).
PK$SPLASH: splash10-052b-1920050000-93b6d3994c0eb5e3b847 PK$NUM_PEAK: 655 PK$PEAK: m/z int. rel.int. 0.0013 0.01 0 1.4963 0.01 0 2.4643 0.01 0 15.0191 0.03 0 26.0120 0.02 0 27.0117 0.17 3 28.0140 0.02 0 29.0190 0.15 2 30.8192 0.02 0 36.9707 0.02 0 37.9830 0.04 1 39.0088 0.34 5 39.9948 0.04 1 41.0216 0.66 10 42.0048 0.05 1 43.0000 8.73 137 44.0072 0.03 0 45.0183 0.05 1 48.9738 0.01 0 49.4188 0.01 0 49.9931 0.08 1 51.0116 0.20 3 52.0139 0.08 1 53.0112 0.33 5 54.0212 0.03 0 55.0247 0.59 9 56.0047 0.02 0 57.0428 0.30 5 58.0194 0.05 1 59.0336 0.06 1 60.9989 0.04 1 62.0131 0.05 1 63.0045 0.21 3 64.0001 0.05 1 65.0136 0.39 6 66.0339 0.08 1 67.0255 0.39 6 68.0374 0.06 1 69.0303 0.97 15 70.0664 0.04 1 71.0168 0.28 4 72.0282 0.02 0 73.0148 0.01 0 73.9905 0.08 1 75.0044 0.12 2 76.0074 0.09 1 77.0174 1.06 17 77.6376 0.01 0 78.0150 0.23 4 79.0235 0.72 11 80.0047 0.08 1 81.0271 0.64 10 81.9967 0.08 1 83.0316 0.39 6 84.0187 0.03 0 85.0232 0.56 9 86.0116 0.06 1 86.5820 0.01 0 86.9999 0.12 2 88.0230 0.05 1 89.0218 0.23 4 89.4287 0.01 0 90.0527 0.07 1 91.0374 2.65 41 92.0407 0.22 3 93.0423 1.01 16 94.0612 0.08 1 94.5510 0.01 0 95.0562 2.32 36 95.6003 0.01 0 96.0296 1.31 20 97.0394 2.87 45 98.0211 0.05 1 99.0268 0.08 1 100.0153 0.04 1 100.3670 0.01 0 101.0127 0.11 2 101.4733 0.01 0 102.0371 0.25 4 103.0399 0.66 10 104.0460 0.29 5 105.0484 2.85 45 106.0597 0.24 4 106.5737 0.01 0 107.0672 1.04 16 108.0482 0.09 1 108.5883 0.01 0 109.0544 0.89 14 109.5941 0.01 0 110.0230 0.09 1 110.5270 0.01 0 111.0482 1.35 21 112.0272 0.11 2 113.0629 33.91 530 114.0295 0.22 3 115.0303 2.28 36 116.0298 0.70 11 117.0394 1.60 25 117.5704 0.01 0 118.0320 0.28 4 119.0433 3.36 53 120.0246 0.24 4 121.0518 0.95 15 122.0030 0.16 3 122.4691 0.01 0 123.0259 0.41 6 124.0028 0.03 0 125.0256 0.18 3 126.0124 0.19 3 127.0222 0.99 15 128.0188 2.80 44 129.0167 2.67 42 129.5466 0.03 0 130.0305 0.82 13 131.0281 1.96 31 132.0284 0.27 4 132.5573 0.04 1 133.0299 1.26 20 134.0108 0.16 3 134.3589 0.02 0 135.0177 0.97 15 135.5704 0.01 0 136.0038 0.08 1 136.4097 0.01 0 137.0292 0.47 7 137.6656 0.02 0 138.0271 0.06 1 139.0158 0.85 13 140.0101 0.20 3 141.0156 2.29 36 142.0238 1.89 30 143.0346 2.90 45 144.0287 0.77 12 145.0416 1.98 31 146.0230 0.37 6 147.0291 2.84 44 147.5895 0.03 0 148.0199 0.18 3 149.0517 0.38 6 150.0105 0.16 3 151.0264 0.46 7 152.0390 1.36 21 153.0406 2.55 40 154.0461 0.89 14 155.0615 63.89 999 156.0539 1.59 25 157.0667 2.57 40 158.0714 0.64 10 159.0635 1.57 25 160.0790 0.26 4 161.0713 0.77 12 162.0420 0.08 1 163.0690 0.32 5 164.0774 0.24 4 165.0625 3.22 50 166.0725 0.90 14 166.4725 0.07 1 167.0788 2.01 31 168.0888 0.73 11 169.0982 2.13 33 170.1039 0.75 12 171.1042 1.55 24 172.0902 0.38 6 173.1160 1.09 17 174.0717 0.17 3 175.0991 0.30 5 176.0743 0.31 5 177.1001 0.40 6 178.0751 1.71 27 179.0736 2.64 41 180.0833 1.02 16 181.0862 2.40 38 182.0958 0.83 13 183.0863 1.76 28 184.1124 0.40 6 185.0754 0.81 13 186.0755 0.20 3 186.5179 0.04 1 187.0868 0.40 6 188.0684 0.16 3 189.0642 0.93 15 190.0713 0.43 7 191.0760 1.78 28 192.0722 1.15 18 193.0750 2.43 38 194.0815 1.07 17 195.0856 2.36 37 196.0841 0.62 10 197.0939 1.46 23 198.0874 0.25 4 199.0830 0.52 8 199.5519 0.03 0 200.0623 0.25 4 201.1111 0.33 5 202.0669 0.99 15 203.0631 1.15 18 203.4808 0.05 1 204.0783 0.43 7 205.0818 1.31 20 206.0826 0.99 15 207.0918 2.10 33 208.1029 0.91 14 209.1069 1.49 23 210.0913 0.37 6 211.1055 0.88 14 212.0987 0.18 3 213.1139 0.48 8 214.0925 0.16 3 214.6068 1.18 18 215.0856 1.30 20 216.0960 0.65 10 217.1101 1.30 20 218.1169 0.54 8 219.1056 1.27 20 220.1334 0.63 10 221.1369 1.50 23 222.1331 0.52 8 223.1515 1.06 17 224.1393 0.33 5 225.1446 0.54 8 226.1131 0.40 6 227.1612 0.38 6 228.1351 0.47 7 229.1266 1.07 17 230.1465 0.48 8 231.1449 1.28 20 232.1656 0.65 10 233.1660 1.39 22 234.1740 0.48 8 235.1745 0.85 13 236.1723 0.29 5 237.1705 0.72 11 238.1660 0.16 3 239.1463 0.74 12 240.1395 0.23 4 241.1376 0.53 8 242.1393 0.30 5 243.1537 0.89 14 244.1514 0.46 7 245.1620 1.04 16 246.1620 0.58 9 247.1670 1.22 19 248.1880 0.35 5 249.1750 0.64 10 250.1483 0.23 4 251.1938 0.44 7 252.1333 0.31 5 253.1404 0.53 8 254.1604 0.20 3 255.1572 0.70 11 256.1684 0.48 8 257.1706 0.91 14 258.1778 0.32 5 259.1707 0.81 13 260.1649 0.35 5 261.1861 0.87 14 262.2092 0.16 3 263.1668 0.53 8 264.1654 0.17 3 265.1549 0.47 7 266.1447 0.25 4 267.1740 0.59 9 268.1597 0.33 5 269.1771 0.73 11 270.1712 0.34 5 270.6754 0.14 2 271.1624 0.55 9 272.1933 0.31 5 273.1804 0.53 8 274.1772 0.22 3 275.1917 0.39 6 276.1686 0.20 3 277.1944 0.32 5 277.6612 0.02 0 278.2020 0.13 2 279.1596 0.38 6 280.1661 0.20 3 280.5515 0.03 0 281.1982 0.66 10 282.2100 0.31 5 283.1686 0.53 8 284.1920 0.25 4 285.1795 0.45 7 286.1829 0.18 3 287.1898 0.36 6 288.2237 0.11 2 289.2200 0.29 5 290.1614 0.10 2 291.1724 0.23 4 292.2042 0.08 1 293.1858 0.31 5 294.2093 0.22 3 295.1775 0.36 6 296.2011 0.20 3 297.1666 0.41 6 298.1859 0.12 2 299.1850 0.37 6 300.1591 0.15 2 301.1934 0.28 4 302.1837 0.09 1 303.1647 0.19 3 304.1475 0.05 1 305.1717 0.19 3 306.1929 0.08 1 307.1922 0.29 5 308.2012 0.13 2 309.1899 0.22 3 310.1677 0.11 2 311.1868 0.37 6 311.6047 0.03 0 312.1461 0.16 3 313.1878 0.36 6 314.1268 0.14 2 315.1912 0.32 5 316.1845 0.09 1 317.1907 0.15 2 318.1732 0.04 1 319.2115 0.16 3 320.1295 0.07 1 321.1968 0.20 3 322.2039 0.06 1 323.2018 0.19 3 323.6921 0.02 0 324.2157 0.08 1 325.2283 0.21 3 326.2600 0.10 2 327.2063 0.26 4 328.2385 0.09 1 329.1993 0.18 3 330.2621 0.08 1 330.6561 0.02 0 331.2249 0.20 3 332.2499 0.08 1 332.5773 0.02 0 333.2513 0.35 5 334.2878 0.08 1 335.2274 0.17 3 335.7443 0.01 0 336.2563 0.05 1 337.2361 0.19 3 338.2361 0.06 1 339.2419 0.20 3 340.1875 0.05 1 340.6563 0.02 0 341.2540 0.21 3 342.2857 0.06 1 343.2238 0.12 2 343.7915 0.01 0 344.3068 0.02 0 345.2722 0.13 2 346.2585 0.17 3 346.7549 0.04 1 347.2704 0.24 4 348.2650 0.17 3 349.2948 0.11 2 350.2260 0.05 1 350.6829 0.01 0 351.2752 0.09 1 352.3086 0.04 1 353.2546 0.17 3 354.2470 0.07 1 355.2427 0.12 2 356.2879 0.05 1 357.2744 0.14 2 357.7334 0.02 0 358.2785 0.04 1 358.6818 0.02 0 359.2589 0.13 2 359.6383 0.02 0 360.3287 0.09 1 361.3078 0.09 1 362.2934 0.03 0 363.2871 0.05 1 364.2539 0.04 1 365.3085 0.06 1 366.2957 0.05 1 367.2906 0.09 1 368.3574 0.04 1 369.3033 0.13 2 370.3004 0.07 1 370.7145 0.02 0 371.2959 0.19 3 372.3586 0.15 2 373.3066 0.10 2 373.7719 0.01 0 374.3010 0.08 1 375.3465 0.04 1 376.0096 0.02 0 376.4560 0.02 0 376.6552 0.01 0 377.3025 0.03 0 377.7234 0.01 0 378.3820 0.02 0 379.2224 0.06 1 380.0021 0.02 0 380.4563 0.02 0 381.2882 0.09 1 382.3051 0.04 1 383.3141 0.16 3 384.2835 0.05 1 385.3311 0.32 5 386.3533 0.11 2 387.2863 0.08 1 388.4380 0.02 0 389.3091 0.03 0 390.2727 0.01 0 390.8871 0.01 0 391.4504 0.02 0 392.2180 0.01 0 393.3034 0.03 0 394.2436 0.05 1 395.3021 0.11 2 396.2314 0.03 0 396.7551 0.01 0 397.2438 0.07 1 398.3091 0.04 1 399.3281 0.35 5 400.3361 0.46 7 401.3427 0.99 15 402.3509 0.19 3 403.3657 0.04 1 404.5484 0.01 0 405.3236 0.02 0 406.0014 0.01 0 406.4810 0.01 0 406.7288 0.01 0 407.2420 0.03 0 408.2638 0.02 0 409.3032 0.07 1 409.7222 0.01 0 410.3508 0.05 1 411.3264 0.09 1 412.2975 0.04 1 413.3235 0.24 4 414.3414 0.14 2 415.3611 0.80 13 416.4495 0.02 0 417.2296 0.02 0 417.7236 0.01 0 418.3951 0.02 0 418.9259 0.02 0 419.3080 0.01 0 420.3218 0.01 0 420.6960 0.02 0 421.3853 0.04 1 421.7707 0.01 0 422.1369 0.01 0 423.3110 0.07 1 423.7173 0.01 0 424.3588 0.02 0 425.4019 0.05 1 426.3459 0.04 1 427.3428 0.27 4 428.3479 0.22 3 429.3354 1.16 18 430.2964 0.18 3 431.4873 0.02 0 432.3667 0.01 0 433.0014 0.02 0 433.3900 0.01 0 434.2871 0.02 0 435.3714 0.06 1 436.4126 0.01 0 436.9484 0.01 0 437.4779 0.01 0 437.7946 0.01 0 438.3097 0.01 0 439.0056 0.01 0 439.4392 0.02 0 440.4472 0.03 0 441.3690 0.03 0 442.3515 0.46 7 443.3694 0.29 5 444.3890 0.30 5 445.3287 0.11 2 445.8970 0.01 0 446.3004 0.01 0 446.6734 0.01 0 447.2979 0.01 0 447.6870 0.01 0 448.2698 0.02 0 448.5948 0.01 0 448.9712 0.01 0 449.4516 0.01 0 450.1226 0.01 0 450.5214 0.01 0 451.3831 0.02 0 452.1871 0.02 0 452.4258 0.01 0 453.3950 0.04 1 454.4171 0.04 1 454.9362 0.01 0 455.3480 0.02 0 456.1411 0.01 0 457.3638 0.02 0 458.3718 0.04 1 459.2886 0.03 0 459.6797 0.01 0 460.2022 0.01 0 460.7825 0.01 0 461.3692 0.01 0 462.5620 0.01 0 463.5223 0.02 0 464.8885 0.01 0 465.3131 0.01 0 465.6586 0.01 0 466.1752 0.01 0 466.5895 0.01 0 467.4037 0.02 0 467.6517 0.01 0 468.3651 0.05 1 469.3554 0.09 1 469.7154 0.05 1 470.3618 0.05 1 471.4035 0.12 2 472.4500 0.02 0 472.7637 0.01 0 473.1494 0.01 0 473.4263 0.02 0 473.9512 0.01 0 474.3882 0.01 0 475.4686 0.05 1 476.2337 0.02 0 476.6531 0.02 0 477.3415 0.04 1 478.0283 0.02 0 478.6207 0.02 0 479.4549 0.02 0 480.0185 0.01 0 480.8080 0.02 0 481.6823 0.02 0 482.3405 0.02 0 484.0847 0.10 2 485.4783 0.08 1 486.4010 2.31 36 487.4120 0.04 1 488.2178 0.05 1 488.5896 0.02 0 489.2914 0.04 1 489.8651 0.01 0 490.2833 0.01 0 491.4163 0.06 1 492.3186 0.02 0 492.8330 0.01 0 493.4724 0.04 1 494.2711 0.01 0 495.3853 0.04 1 496.6117 0.02 0 497.5051 0.06 1 498.4162 0.11 2 498.9574 0.01 0 499.6060 0.02 0 500.9736 0.03 0 501.4397 0.05 1 503.0958 0.03 0 503.9191 0.02 0 504.4429 0.03 0 505.2119 0.06 1 505.7998 0.03 0 506.4054 0.16 3 507.5702 0.02 0 508.6534 0.02 0 509.3889 0.03 0 510.5363 0.02 0 511.5010 0.01 0 512.3681 0.07 1 513.1695 0.02 0 513.5093 0.02 0 514.0656 0.01 0 514.5352 0.01 0 515.4714 0.01 0 515.9860 0.01 0 516.3370 0.01 0 516.8918 0.01 0 517.3182 0.01 0 517.6934 0.01 0 518.4871 0.05 1 519.4283 0.26 4 520.4830 0.01 0 520.8047 0.01 0 521.3873 0.02 0 521.7571 0.01 0 522.4503 0.01 0 522.9578 0.01 0 523.2683 0.01 0 524.3794 0.03 0 524.8645 0.01 0 525.5210 0.02 0 526.2415 0.01 0 526.5425 0.01 0 527.5017 0.05 1 528.0606 0.02 0 528.4738 0.02 0 528.8181 0.01 0 529.3898 0.02 0 530.2707 0.02 0 530.8569 0.01 0 531.1340 0.01 0 531.7794 0.02 0 532.6172 0.01 0 533.0833 0.02 0 534.1374 0.02 0 534.9977 0.01 0 535.5408 0.02 0 536.0775 0.01 0 536.7504 0.01 0 537.4330 0.04 1 539.4007 0.10 2 540.4311 0.11 2 541.4456 0.08 1 542.2453 0.02 0 543.7503 0.01 0 544.3610 0.01 0 545.2811 0.01 0 546.2413 0.01 0 546.5139 0.01 0 547.3812 0.02 0 548.1523 0.01 0 548.5018 0.01 0 549.4333 0.02 0 550.1437 0.01 0 550.5718 0.01 0 551.3062 0.01 0 551.8129 0.01 0 552.5169 0.02 0 553.4470 0.03 0 554.4462 0.12 2 555.4710 0.44 7 556.4222 0.04 1 557.1921 0.02 0 558.0134 0.02 0 558.7192 0.02 0 559.3593 0.02 0 559.9817 0.02 0 560.5336 0.03 0 561.6326 0.04 1 562.3642 0.06 1 562.9130 0.04 1 563.9447 0.04 1 565.3500 0.48 8 566.2492 0.02 0 566.7028 0.03 0 567.3560 0.05 1 567.7034 0.02 0 568.5046 0.06 1 569.5551 0.12 2 570.5381 0.05 1 577.3306 0.15 2 580.6705 3.82 60 581.7072 0.27 4 583.6519 2.81 44 584.5745 0.16 3 598.6085 99.97 999 601.9080 1.31 20 603.3197 0.59 9 //