MassBank Record: CA000053



 Dinochrome A; FAB-EBEB; MS2; m/z: 642.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000053
RECORD_TITLE: Dinochrome A; FAB-EBEB; MS2; m/z: 642.43; [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, Miyuki Tsushima and Hoyoku Nishino, Isolation and Characterization of Dinochrome A and B, Anti-carcinogenic Active Carotenoids from the Fresh Water Red Tide Peridinium bipes, Chem. Pharm. Bull. 50, 1630-1633 (2002).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000053.jpg

CH$NAME: Dinochrome A CH$COMPOUND_CLASS: N/A CH$FORMULA: C42H58O5 CH$EXACT_MASS: 642.42842 CH$SMILES: CC(O)(C1=C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(O3)C=C(C(C)32)C(CC(O)C2)(C)C)C)C)CC(OC(C)=O)CC1(C)C CH$IUPAC: InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,36+,41+,42+/m0/s1 CH$LINK: CAS 74709-52-7 CH$LINK: NIKKAJI J1.730.407K
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$FOCUSED_ION: BASE_PEAK 624.5381 MS$FOCUSED_ION: PRECURSOR_M/Z 642.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=624.5381). set 999 for peak(m/z=642.3273,rel=1528).
PK$SPLASH: splash10-0006-2931012000-9f0a4a9a68c1f248aad7 PK$NUM_PEAK: 617 PK$PEAK: m/z int. rel.int. 1.0776 0.01 0 10.9983 0.01 0 11.7953 0.01 0 11.9854 0.01 0 12.9994 0.02 0 14.0020 0.06 1 14.6807 0.02 0 15.0155 0.27 4 15.5189 0.01 0 18.7638 0.01 0 24.0770 0.01 0 24.9713 0.01 0 26.0023 0.20 3 26.5854 0.01 0 27.0066 1.51 23 28.0083 0.17 3 29.0154 1.35 21 30.0245 0.02 0 30.9961 0.22 3 31.9010 0.01 0 34.1261 0.01 0 35.9814 0.01 0 36.9842 0.16 2 37.4881 0.01 0 37.9921 0.42 6 39.0002 3.88 59 40.0001 0.45 7 41.0166 6.87 105 41.9984 0.27 4 42.9960 41.76 638 44.0061 0.26 4 45.0036 0.40 6 45.6631 0.01 0 47.0117 0.01 0 48.9658 0.08 1 49.1623 0.03 0 49.4300 0.01 0 49.9840 1.10 17 50.9964 2.72 42 52.0076 0.98 15 53.0110 4.18 64 54.0039 0.24 4 55.0238 8.95 137 55.6633 0.03 0 56.0303 0.25 4 57.0447 6.20 95 58.0220 0.12 2 59.0274 1.50 23 60.0260 0.03 0 60.4739 0.01 0 60.9930 0.35 5 61.9905 0.69 11 63.0035 2.29 35 64.0058 0.59 9 65.0178 3.78 58 65.4922 0.02 0 66.0168 0.92 14 67.0253 5.78 88 68.0219 0.32 5 69.0264 6.97 107 70.0173 0.13 2 71.0159 1.63 25 71.9911 0.05 1 73.0011 0.09 1 73.4247 0.02 0 73.9969 0.68 10 75.0278 1.02 16 76.0071 0.73 11 77.0090 12.06 184 78.0127 2.58 39 79.0225 10.14 155 80.0103 1.63 25 81.0334 8.98 137 82.0146 0.45 7 83.0240 5.16 79 84.0208 0.20 3 84.4877 0.03 0 85.0262 5.94 91 85.9959 0.40 6 87.0053 2.05 31 88.0017 0.29 4 89.0093 1.56 24 89.3132 0.18 3 90.0296 0.59 9 91.0237 25.48 390 92.0347 2.61 40 93.0453 16.03 245 94.0454 1.15 18 95.0448 14.77 226 96.0379 1.11 17 96.5467 0.03 0 97.0457 2.02 31 98.0235 0.34 5 99.0312 0.40 6 99.4053 0.01 0 99.9927 0.15 2 101.0282 0.72 11 102.0262 1.65 25 103.0366 5.18 79 104.0372 2.25 34 105.0457 31.19 477 106.0487 3.28 50 107.0582 14.58 223 108.0442 1.63 25 109.0545 9.32 142 110.0523 0.65 10 110.4891 0.03 0 111.0417 1.74 27 111.6143 0.02 0 112.0314 0.10 2 113.0378 0.78 12 114.0505 0.75 11 115.0287 16.16 247 116.0357 5.27 81 117.0323 13.87 212 118.0350 2.63 40 119.0424 29.23 447 120.0361 3.23 49 121.0452 15.47 237 122.0252 2.74 42 123.0358 9.13 140 124.0233 0.99 15 125.0200 14.30 219 126.0073 1.29 20 127.0145 6.68 102 128.0139 18.49 283 129.0147 20.24 309 130.0245 7.92 121 131.0249 18.74 287 132.0282 4.04 62 133.0343 16.52 253 134.0278 2.18 33 135.0225 11.75 180 136.0216 5.15 79 137.0188 5.45 83 138.0094 0.44 7 138.9997 3.73 57 140.0243 1.01 15 141.0066 15.98 244 142.0166 15.13 231 143.0231 24.93 381 144.0276 7.74 118 145.0348 24.44 374 146.0336 3.70 57 147.0336 13.00 199 148.0204 1.90 29 149.0335 12.35 189 150.0287 1.86 28 151.0123 16.07 246 152.0159 9.55 146 153.0158 10.63 163 154.0356 5.09 78 155.0406 17.98 275 156.0482 12.63 193 157.0552 27.43 419 158.0584 5.97 91 159.0577 16.60 254 160.0579 2.37 36 161.0623 7.33 112 162.0707 2.88 44 163.0721 7.77 119 164.0823 1.96 30 165.0502 26.76 409 166.0573 5.76 88 167.0606 14.08 215 168.0662 5.52 84 169.0792 18.27 279 170.0833 7.88 120 171.0980 16.06 246 172.1053 4.56 70 173.0990 10.48 160 174.0919 2.03 31 175.0953 8.35 128 176.0753 2.15 33 177.0916 3.77 58 178.0683 9.90 151 179.0715 15.30 234 180.0819 14.39 220 181.0833 26.22 401 182.0855 6.60 101 183.0884 17.09 261 184.0888 4.82 74 185.0914 11.45 175 186.0900 3.05 47 187.0859 5.52 84 188.0678 1.63 25 189.0716 9.14 140 190.0826 4.15 63 191.0665 8.43 129 192.0624 5.79 89 193.0721 18.51 283 194.0774 6.58 101 195.0786 15.53 237 196.0754 5.04 77 197.0876 13.98 214 198.0889 3.55 54 199.0892 7.85 120 200.0835 3.01 46 201.0850 3.99 61 202.0559 5.35 82 203.0733 9.08 139 204.0798 2.59 40 205.0688 6.78 104 206.0748 5.57 85 207.0830 14.21 217 208.0951 6.91 106 209.0896 12.23 187 210.0995 3.29 50 211.0917 8.35 128 212.0928 2.40 37 213.0910 5.31 81 214.0898 1.21 19 215.0841 8.10 124 216.0806 3.09 47 217.0809 6.56 100 218.0768 2.98 46 219.0880 8.25 126 220.1031 4.31 66 221.1219 21.35 326 222.1214 3.53 54 223.1230 8.24 126 224.1134 2.25 34 225.1342 4.71 72 226.0858 1.98 30 227.1258 3.82 58 228.0998 2.18 33 229.1158 5.73 88 230.1289 2.50 38 231.1259 5.86 90 232.1383 3.37 52 233.1411 8.05 123 234.1610 4.79 73 235.1497 6.94 106 236.1555 2.00 31 237.1734 7.18 110 238.1638 1.51 23 239.1482 4.04 62 240.1429 1.14 17 241.1464 3.25 50 242.1252 1.64 25 243.1262 3.66 56 244.1459 1.96 30 245.1392 5.03 77 246.1413 2.59 40 247.1622 7.44 114 248.1517 2.37 36 249.1634 4.71 72 250.1620 1.36 21 251.1627 3.61 55 252.1503 2.24 34 253.1551 3.79 58 254.1468 0.93 14 255.1439 2.80 43 256.1430 1.28 20 257.1441 4.32 66 258.1473 1.53 23 259.1492 4.73 72 260.1598 1.55 24 261.1640 4.50 69 262.1585 1.50 23 263.1718 3.62 55 264.1804 1.62 25 265.1706 3.02 46 266.1587 0.98 15 267.1522 2.43 37 268.1577 0.74 11 269.1552 2.62 40 270.1580 1.05 16 271.1679 4.42 68 272.1562 1.94 30 273.1735 3.57 55 274.1776 3.36 51 275.1652 2.90 44 276.1783 1.03 16 277.1783 2.48 38 278.1532 0.65 10 279.1638 2.03 31 280.1731 0.67 10 281.1726 1.76 27 282.1656 0.83 13 283.1571 2.46 38 284.1940 1.08 17 285.1643 3.20 49 286.1654 2.16 33 287.1836 4.90 75 288.1970 0.78 12 289.1972 1.79 27 290.1723 0.62 9 291.1764 1.74 27 291.6853 1.04 16 292.1773 0.57 9 293.1888 1.50 23 294.1970 0.51 8 295.1650 1.57 24 296.1653 0.63 10 297.1896 2.39 37 298.1736 1.28 20 299.1916 6.13 94 300.2065 1.15 18 301.1942 1.65 25 302.1967 0.69 11 303.1977 2.98 46 304.1752 0.63 10 305.1717 1.04 16 306.1616 0.29 4 307.1551 1.00 15 308.1759 0.39 6 309.1869 1.27 19 310.1845 0.47 7 311.1722 2.13 33 312.1753 1.89 29 313.1855 4.91 75 314.2146 0.49 7 315.1930 1.32 20 316.1393 0.43 7 317.1793 1.61 25 318.2229 0.85 13 319.1971 2.04 31 320.1833 0.37 6 321.1528 0.92 14 322.1412 0.34 5 323.1553 1.07 16 324.1646 0.54 8 325.1859 4.21 64 326.2245 0.43 7 327.1782 0.91 14 328.1849 0.29 4 329.1747 0.96 15 330.1580 0.38 6 331.1857 1.03 16 332.1761 0.22 3 333.1702 0.90 14 334.2139 0.40 6 335.1657 0.77 12 336.2150 0.57 9 337.2047 1.94 30 338.2202 0.46 7 339.2103 0.80 12 340.1733 0.19 3 341.2303 0.77 12 342.2535 0.24 4 343.2153 0.58 9 344.2200 0.31 5 345.2420 0.63 10 345.6949 0.10 2 346.2317 0.34 5 347.2188 0.89 14 348.1682 0.32 5 349.2185 0.87 13 350.2416 0.72 11 351.2308 2.09 32 352.2355 35.63 545 353.2284 1.37 21 354.2352 0.30 5 355.2267 0.56 9 356.2595 0.28 4 357.2737 0.50 8 358.3239 0.15 2 359.2563 0.54 8 360.2469 0.26 4 361.2378 0.55 8 362.2784 0.86 13 363.2388 0.90 14 364.2747 0.80 12 365.2662 5.07 78 366.2784 0.48 7 367.2788 0.78 12 368.1937 0.23 4 369.2561 0.56 9 370.2586 0.19 3 371.3059 0.46 7 372.2900 0.26 4 373.2502 0.26 4 374.2225 0.23 4 375.2768 0.42 6 376.3206 0.67 10 377.2960 0.95 15 378.2768 0.82 13 379.2988 0.59 9 380.2558 0.14 2 381.2678 0.31 5 382.2594 0.27 4 383.2751 2.44 37 384.3373 0.12 2 385.2591 0.35 5 386.2855 0.17 3 387.2864 0.70 11 388.2840 0.18 3 389.2766 0.48 7 390.2417 0.21 3 391.2714 0.81 12 392.3475 0.19 3 393.2592 0.23 4 394.1796 0.06 1 395.3212 0.24 4 396.2642 0.08 1 397.2346 0.18 3 398.1247 0.09 1 399.2309 0.17 3 400.2567 0.13 2 401.2688 0.52 8 402.3189 0.53 8 403.2696 0.54 8 404.2684 0.17 3 405.2468 0.13 2 405.6416 0.03 0 406.3935 0.12 2 406.7455 0.07 1 407.3017 0.20 3 408.2822 0.21 3 409.2576 0.16 2 410.2228 0.07 1 411.2226 0.13 2 411.4974 0.07 1 412.2894 0.10 2 412.7447 0.02 0 413.2825 0.14 2 413.6278 0.04 1 414.3101 0.10 2 415.2931 0.24 4 416.3639 0.30 5 417.2784 0.75 11 418.3013 0.64 10 419.3088 1.60 24 420.3079 0.16 2 421.2744 0.30 5 422.2651 0.08 1 423.2852 0.14 2 424.1156 0.04 1 424.4077 0.03 0 425.2876 0.11 2 426.2534 0.08 1 426.5886 0.04 1 427.2727 0.23 4 428.2886 0.08 1 429.3012 0.35 5 430.3380 0.18 3 430.7043 0.04 1 431.2683 0.12 2 432.2692 0.16 2 433.3218 0.36 6 434.3057 0.89 14 435.2863 0.18 3 435.6768 0.08 1 436.1964 0.06 1 437.1944 0.13 2 437.9395 0.07 1 438.4059 0.14 2 439.2939 0.17 3 440.3594 0.09 1 441.3165 0.22 3 442.3016 0.13 2 443.3315 0.32 5 443.7252 0.08 1 444.3184 0.40 6 445.3295 0.32 5 446.3356 0.20 3 447.3452 0.42 6 448.2190 0.12 2 449.2924 0.18 3 450.3471 0.07 1 451.2538 0.14 2 451.5464 0.07 1 452.3999 0.09 1 452.8301 0.04 1 453.3240 0.17 3 454.3464 0.05 1 455.3051 0.17 3 456.3001 0.20 3 457.2935 0.72 11 458.3955 0.09 1 459.3632 0.23 4 460.3155 2.18 33 461.2869 0.65 10 462.3427 5.03 77 463.4211 0.17 3 463.9706 0.09 1 464.4065 0.07 1 465.3765 0.19 3 466.3707 0.09 1 466.6688 0.05 1 467.3443 0.23 4 467.6993 0.06 1 468.5076 0.14 2 469.3194 0.29 4 470.3243 0.14 2 470.8484 0.06 1 471.3259 0.08 1 471.8930 0.05 1 472.4482 0.06 1 473.1913 0.08 1 473.8138 0.07 1 474.4345 0.10 2 475.3623 0.23 4 476.4350 0.10 2 476.8765 0.08 1 477.3474 0.09 1 477.7354 0.04 1 478.3166 0.07 1 479.3662 0.22 3 480.3592 0.13 2 481.3333 0.36 6 481.8134 0.05 1 482.4090 0.25 4 483.3609 0.53 8 483.8497 0.05 1 484.4178 0.21 3 485.2975 0.16 2 486.2066 0.08 1 487.4481 0.11 2 488.1231 0.09 1 489.3923 0.25 4 490.3378 2.58 39 491.3747 0.11 2 491.9500 0.06 1 492.5461 0.11 2 493.3368 0.07 1 493.7675 0.06 1 494.4239 0.07 1 495.3715 0.22 3 496.3416 3.47 53 497.4221 0.30 5 498.3734 0.32 5 499.4040 0.95 15 500.4417 0.28 4 501.4552 0.14 2 502.3655 0.10 2 503.3499 0.32 5 504.5292 0.13 2 505.3500 1.63 25 506.2570 0.11 2 506.5674 0.07 1 507.3745 0.23 4 508.3062 0.14 2 509.3585 0.28 4 510.2782 0.11 2 511.7527 0.13 2 514.4333 0.27 4 516.4424 0.17 3 517.2885 0.18 3 518.2449 0.20 3 519.4066 0.18 3 520.2563 0.14 2 521.4371 0.18 3 522.3490 0.56 9 523.3627 0.45 7 524.3678 0.27 4 528.1062 1.11 17 532.7098 1.05 16 534.3918 0.48 7 535.3681 0.92 14 536.2224 0.29 4 538.4584 0.26 4 539.5334 0.37 6 541.4080 1.24 19 543.3878 3.92 60 545.3318 3.37 52 547.1846 3.18 49 549.3738 6.27 96 550.3823 2.22 34 551.3875 0.80 12 552.6064 0.39 6 554.0583 0.15 2 555.3740 0.19 3 556.4191 0.41 6 556.9261 0.11 2 557.4677 0.09 1 558.0869 0.10 2 562.3752 35.79 547 563.3586 0.82 13 564.4042 0.68 10 565.3878 1.31 20 566.3196 0.19 3 567.3964 0.73 11 568.3973 0.23 4 569.4967 0.11 2 571.3729 0.17 3 571.8303 0.10 2 572.8228 0.10 2 573.6635 0.10 2 574.5646 0.15 2 575.2725 0.09 1 576.2169 0.14 2 576.8817 0.07 1 577.9401 0.14 2 578.6912 0.08 1 579.5115 0.16 2 581.4494 0.97 15 582.4708 1.65 25 583.4904 16.82 257 584.4409 0.97 15 585.5403 0.18 3 586.3351 0.18 3 587.3515 0.19 3 587.7220 0.06 1 588.6121 0.06 1 589.9214 0.05 1 591.4853 0.10 2 592.4794 0.11 2 592.7271 0.05 1 594.2480 0.09 1 595.6407 0.17 3 596.0807 0.12 2 598.6188 1.77 27 599.5995 8.67 133 600.6114 1.27 19 601.3287 0.30 5 603.2366 0.22 3 606.4184 0.42 6 609.4182 2.37 36 610.5479 0.21 3 611.5354 0.31 5 612.6155 0.29 4 624.5381 65.34 999 625.5417 20.37 311 627.4786 31.61 483 642.3273 99.96 999 //