MassBank Record: CA000050



 Diadinochrome; FAB-EBEB; MS2; m/z: 582.41; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000050
RECORD_TITLE: Diadinochrome; FAB-EBEB; MS2; m/z: 582.41; [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: Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000050.jpg

CH$NAME: Diadinochrome CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O3 CH$EXACT_MASS: 582.40730 CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C CH$IUPAC: InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1 CH$LINK: CAS 24381-84-8 CH$LINK: NIKKAJI J1.464.539J
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$FOCUSED_ION: BASE_PEAK 567.5020 MS$FOCUSED_ION: PRECURSOR_M/Z 582.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=567.5020). set 999 for peak(m/z=582.5342,rel=2042).
PK$SPLASH: splash10-00lr-2941140000-8ecb85c3963c095fe88e PK$NUM_PEAK: 656 PK$PEAK: m/z int. rel.int. 0.0684 0.01 0 4.1147 0.01 0 4.3809 0.02 0 6.9308 0.01 0 10.2408 0.01 0 12.2865 0.01 0 13.0530 0.02 0 14.0129 0.01 0 15.0195 0.07 1 16.0308 0.01 0 18.5500 0.01 0 19.0218 0.01 0 20.7720 0.01 0 22.1325 0.01 0 22.3495 0.02 0 22.9770 0.02 0 25.0166 0.01 0 26.0126 0.08 2 26.2732 0.01 0 26.5348 0.01 0 27.0156 0.74 15 28.0249 0.09 2 29.0246 0.97 20 30.0134 0.02 0 30.5714 0.01 0 31.0141 0.16 3 33.7171 0.01 0 35.0482 0.01 0 36.1123 0.02 0 37.0102 0.10 2 37.3435 0.01 0 37.5846 0.01 0 38.0173 0.28 6 39.0249 2.23 46 39.3598 0.01 0 39.5750 0.01 0 40.0324 0.30 6 40.6217 0.01 0 41.0393 4.79 98 42.0189 0.15 3 43.0236 8.02 164 44.0268 0.15 3 45.0374 0.23 5 45.5408 0.01 0 47.0159 0.02 0 49.0110 0.04 1 50.0271 0.60 12 51.0308 1.63 33 51.5629 0.01 0 52.0403 0.66 13 53.0462 2.84 58 54.0575 0.16 3 55.0553 5.56 114 56.0583 0.12 2 56.4993 0.01 0 57.0759 5.38 110 57.5192 0.01 0 58.0117 0.05 1 59.0584 1.12 23 60.0030 0.02 0 60.6088 0.01 0 61.0300 0.12 2 62.0412 0.54 11 63.0364 1.35 28 63.4120 0.03 1 64.0458 0.35 7 64.3236 0.02 0 65.0494 2.26 46 65.5078 0.01 0 66.0470 0.56 11 67.0586 3.95 81 67.4905 0.02 0 68.0641 0.25 5 69.0632 4.30 88 70.0457 0.10 2 71.0521 1.32 27 71.7760 0.02 0 72.0517 0.03 1 73.0240 0.07 1 74.0304 0.48 10 75.0297 0.69 14 75.4221 0.04 1 76.0426 0.43 9 77.0484 6.71 137 77.5056 0.05 1 78.0572 1.22 25 78.4533 0.03 1 79.0692 5.62 115 79.4873 0.02 0 80.0527 0.82 17 80.4825 0.02 0 81.0705 4.97 102 81.5331 0.02 0 82.0596 0.31 6 82.5447 0.01 0 83.0726 2.49 51 83.5696 0.02 0 84.0778 0.06 1 85.0751 4.60 94 86.0323 0.31 6 87.0560 0.45 9 88.0502 0.20 4 89.0575 0.92 19 90.0781 0.30 6 90.4439 0.09 2 91.0688 13.51 276 92.0834 1.40 29 92.5158 0.05 1 93.0895 8.37 171 94.0762 0.47 10 95.0861 6.95 142 96.0872 0.62 13 96.4796 0.03 1 97.0796 1.04 21 97.5820 0.02 0 98.0521 0.20 4 98.6650 0.01 0 99.0704 0.22 4 99.4871 0.02 0 100.0469 0.12 2 100.5523 0.02 0 101.0692 0.43 9 101.6197 0.05 1 102.0826 0.92 19 103.0869 2.74 56 104.0931 1.14 23 105.1012 14.60 298 106.1000 1.39 28 107.1117 6.53 133 108.1013 0.62 13 109.1035 4.19 86 110.0962 0.38 8 111.0794 0.63 13 111.5381 0.01 0 112.0867 0.06 1 113.0843 0.38 8 113.5669 0.07 1 114.0835 0.39 8 115.0731 7.81 160 116.0754 2.58 53 117.0906 6.46 132 118.0960 1.16 24 119.1029 13.54 277 120.0886 1.34 27 121.1098 5.77 118 122.0869 1.15 23 122.4963 0.04 1 123.0882 3.98 81 123.6235 0.02 0 124.0908 0.50 10 125.0719 6.20 127 125.5858 0.05 1 126.0658 0.62 13 127.0724 3.26 67 128.0689 8.80 180 129.0781 9.38 192 129.5257 0.06 1 130.0885 3.49 71 131.0888 8.05 164 132.0902 1.57 32 133.0929 6.09 124 133.5658 0.11 2 134.1083 0.74 15 135.0902 4.65 95 136.0965 2.46 50 136.5132 0.05 1 137.0808 2.19 45 138.0662 0.28 6 139.0643 1.82 37 140.0868 0.53 11 141.0754 7.86 161 142.0884 6.93 142 143.0909 10.71 219 144.1060 2.92 60 145.1105 8.10 165 146.1160 1.46 30 147.1108 5.31 108 147.6379 0.05 1 148.1066 0.61 12 149.1034 3.10 63 150.1128 0.98 20 151.0997 7.28 149 152.0875 4.90 100 153.0998 5.22 107 154.1012 2.42 49 155.1152 8.37 171 156.1185 4.44 91 157.1344 9.64 197 158.1275 2.08 42 159.1333 4.57 93 160.1400 0.69 14 161.1357 2.35 48 162.1321 1.13 23 163.1532 3.04 62 164.1275 1.26 26 165.1264 13.77 281 166.1261 3.06 63 167.1384 6.42 131 168.1516 2.83 58 169.1526 7.77 159 170.1642 2.72 56 171.1646 5.57 114 172.1658 1.27 26 173.1557 3.54 72 174.1464 0.57 12 175.1616 2.34 48 176.1178 1.12 23 177.1345 1.74 36 178.1279 5.75 117 179.1219 9.34 191 180.1406 7.17 146 181.1480 13.82 282 182.1441 2.92 60 183.1528 7.11 145 184.1501 1.71 35 185.1601 2.91 59 186.1467 0.84 17 187.1338 1.64 34 188.1457 0.58 12 189.1220 4.12 84 190.1230 2.01 41 191.1246 5.44 111 192.1267 3.83 78 193.1295 9.60 196 194.1328 3.61 74 195.1367 7.54 154 196.1291 2.01 41 197.1463 4.35 89 198.1640 1.19 24 199.1459 2.05 42 200.1404 0.67 14 201.1476 1.64 34 202.0947 3.24 66 203.1272 4.46 91 204.1117 1.70 35 205.1331 4.43 91 206.1308 3.38 69 207.1411 8.61 176 208.1519 3.53 72 209.1511 5.64 115 210.1629 1.15 23 211.1630 2.76 56 211.6022 0.16 3 212.1758 1.00 20 213.1524 1.89 39 214.1539 0.55 11 215.1315 3.98 81 216.1339 1.91 39 217.1368 4.39 90 218.1524 1.83 37 219.1685 4.79 98 220.1850 2.51 51 221.1897 9.81 200 222.1948 1.79 37 223.2003 2.95 60 224.1818 0.98 20 225.1882 1.50 31 226.1705 1.05 21 227.1654 1.63 33 228.1608 1.64 34 229.1811 3.84 78 230.1773 1.92 39 231.1842 4.57 93 232.1787 2.30 47 233.1982 4.76 97 234.2180 2.55 52 235.2137 2.84 58 236.1975 0.81 17 237.2185 1.90 39 238.1907 0.69 14 239.1632 2.42 49 240.1854 0.88 18 241.1833 2.28 47 242.1692 1.24 25 243.1924 3.54 72 244.1914 1.62 33 245.1907 3.78 77 246.2027 1.89 39 247.2150 4.27 87 248.2154 1.38 28 248.5736 0.16 3 249.2284 2.23 46 250.2418 0.52 11 251.2061 1.38 28 252.1830 1.04 21 253.1974 1.69 35 254.1749 0.72 15 255.2023 2.34 48 256.2053 1.40 29 257.2083 3.28 67 258.2239 1.44 29 259.2150 3.03 62 260.2065 1.04 21 261.2354 2.64 54 261.7438 0.19 4 262.2150 0.70 14 263.2198 1.54 31 264.2372 0.53 11 265.2302 1.37 28 266.1737 0.74 15 267.2418 1.83 37 268.2231 0.81 17 269.2296 2.42 49 270.2116 0.97 20 271.2435 2.83 58 272.2384 1.43 29 273.2461 2.23 46 274.2789 1.02 21 275.2607 1.13 23 276.1926 0.50 10 277.2616 1.06 22 278.2437 0.34 7 279.2138 1.41 29 280.2213 0.51 10 281.2541 1.84 38 282.2622 1.01 21 283.2581 2.25 46 284.2667 0.83 17 285.2632 2.61 53 286.2723 1.59 32 287.2692 2.57 53 288.2165 0.38 8 289.2388 0.94 19 290.2489 0.39 8 290.7603 0.36 7 291.2835 1.27 26 292.2303 0.43 9 293.2771 1.04 21 294.2119 0.56 11 295.2716 1.36 28 296.2568 0.63 13 297.2546 1.65 34 298.2527 0.89 18 299.2635 3.44 70 300.2495 0.63 13 301.2732 1.24 25 302.2472 0.55 11 303.2713 0.78 16 304.2208 0.21 4 305.2454 0.79 16 306.2327 0.24 5 307.2202 0.96 20 308.2455 0.46 9 309.2584 1.19 24 310.2340 0.46 9 311.2474 1.50 31 312.2610 1.02 21 313.2498 1.07 22 314.2387 0.26 5 315.2654 0.62 13 316.2422 0.27 6 317.2443 0.69 14 318.2341 0.22 4 318.5974 0.06 1 319.2240 0.50 10 320.2643 0.27 6 321.2671 0.71 15 322.3329 0.27 6 323.2734 0.81 17 324.2643 0.29 6 325.3055 2.55 52 326.3093 0.37 8 327.2631 0.60 12 328.3300 0.18 4 329.2967 0.52 11 330.2761 0.31 6 331.2683 0.67 14 332.2732 0.17 3 333.2908 0.88 18 334.3463 0.35 7 335.3123 0.63 13 335.7137 0.07 1 336.2782 0.41 8 337.2945 0.77 16 338.2983 0.46 9 339.3149 0.47 10 340.2815 0.15 3 341.2733 0.61 12 342.3155 0.17 3 343.2951 0.57 12 344.3503 0.18 4 345.3176 0.60 12 346.3354 0.43 9 347.3156 0.57 12 348.3463 0.33 7 349.3017 0.50 10 350.2698 0.27 6 351.2884 0.88 18 352.3323 10.79 220 353.3260 0.79 16 354.1312 0.15 3 355.3014 0.38 8 355.7921 0.04 1 355.9809 0.03 1 356.3585 0.14 3 356.6857 0.05 1 357.3528 0.46 9 358.3725 0.26 5 359.2916 0.90 18 360.3619 0.35 7 361.2939 0.53 11 362.3387 0.40 8 363.2322 0.33 7 363.8993 0.10 2 364.3021 0.28 6 364.6671 0.05 1 365.3092 1.54 31 366.0268 0.08 2 366.8830 0.05 1 367.3490 0.22 4 368.3250 0.13 3 368.7217 0.05 1 369.3264 0.58 12 370.3467 0.25 5 371.3295 0.70 14 372.3753 0.46 9 373.3331 0.92 19 374.3793 1.62 33 374.8457 0.07 1 375.3878 0.33 7 376.4337 0.16 3 377.3907 0.31 6 378.3731 0.37 8 379.3934 0.46 9 380.1492 0.12 2 380.6406 0.09 2 381.3335 0.21 4 381.6233 0.11 2 382.1021 0.13 3 383.3876 0.39 8 384.3076 0.36 7 385.3413 0.70 14 386.3625 0.87 18 387.3459 2.05 42 388.3800 0.72 15 389.3133 0.43 9 390.3097 0.06 1 390.8143 0.06 1 391.3946 0.59 12 392.4291 0.13 3 393.2998 0.23 5 394.1579 0.10 2 394.4481 0.07 1 395.3190 0.22 4 396.4676 0.23 5 397.3513 0.29 6 398.2477 0.14 3 399.3336 0.40 8 400.3690 2.64 54 401.3794 2.60 53 402.3899 12.43 254 403.3247 0.33 7 404.3228 0.17 3 404.7903 0.03 1 405.3715 0.09 2 405.8391 0.02 0 406.1550 0.07 1 406.7742 0.04 1 407.2924 0.13 3 407.8864 0.07 1 408.2024 0.06 1 408.4799 0.05 1 409.3250 0.25 5 410.3340 0.23 5 410.6620 0.03 1 411.4063 0.23 5 411.6965 0.05 1 412.3021 0.10 2 412.7437 0.02 0 413.2863 0.20 4 414.2705 0.11 2 414.7374 0.05 1 415.3306 0.48 10 416.3782 0.17 3 416.7442 0.03 1 417.2365 0.12 2 417.8930 0.04 1 418.3096 0.17 3 419.4206 0.59 12 419.8878 0.04 1 420.2414 0.06 1 421.3274 0.34 7 422.4135 0.12 2 423.4113 0.49 10 424.4092 0.12 2 424.7756 0.02 0 425.3943 0.16 3 426.4543 0.15 3 427.4261 0.20 4 428.3601 0.10 2 429.3447 0.44 9 430.3673 2.68 55 430.8723 0.11 2 431.3521 0.47 10 431.8950 0.03 1 432.2991 0.04 1 433.3977 0.12 2 433.5872 0.05 1 433.9281 0.05 1 434.2818 0.05 1 434.5849 0.03 1 435.3932 0.21 4 436.4037 4.00 82 437.3133 0.23 5 437.9450 0.05 1 438.3745 0.30 6 438.7662 0.04 1 439.3853 0.18 4 439.8655 0.01 0 440.4720 0.05 1 441.5210 0.12 2 441.7737 0.05 1 442.3677 0.18 4 443.3663 0.66 13 443.7834 0.07 1 444.5039 0.12 2 445.2878 0.15 3 445.8440 0.01 0 446.4382 0.11 2 447.3233 0.23 5 448.5499 0.07 1 449.3972 0.22 4 450.0169 0.03 1 450.4090 0.09 2 451.2438 0.14 3 451.7245 0.06 1 452.3823 0.16 3 452.6226 0.04 1 453.4070 0.14 3 454.4064 0.08 2 455.4566 0.26 5 456.3171 0.06 1 456.7979 0.05 1 457.4434 0.10 2 457.9622 0.07 1 458.4938 0.13 3 459.3925 0.11 2 460.0886 0.13 3 461.3274 0.18 4 462.4649 0.56 11 463.3750 0.57 12 464.5379 0.10 2 465.4608 0.16 3 466.4722 0.16 3 467.2688 0.26 5 468.3057 0.16 3 469.4817 0.25 5 473.0864 1.70 35 474.0099 0.70 14 475.4142 0.63 13 476.4138 0.33 7 477.3881 0.36 7 478.1727 0.12 2 478.6915 0.12 2 479.3622 0.22 4 480.4254 0.20 4 481.4633 0.27 6 482.4127 0.37 8 482.7165 0.18 4 487.4391 2.42 49 488.3883 0.72 15 489.4379 3.70 76 490.4622 1.74 36 491.3476 0.13 3 492.1823 0.08 2 492.8654 0.05 1 493.3587 0.14 3 494.2948 0.06 1 494.6617 0.07 1 495.4840 0.33 7 495.9521 0.04 1 496.5973 0.11 2 497.5336 0.29 6 498.5080 0.08 2 499.2798 0.13 3 499.5709 0.08 2 500.3049 0.30 6 501.4439 0.48 10 502.4691 20.33 415 503.4565 0.43 9 503.8995 0.09 2 504.4944 0.08 2 505.3173 0.09 2 505.8490 0.03 1 506.2921 0.05 1 507.4063 0.18 4 507.7228 0.06 1 508.4445 0.19 4 509.3182 0.18 4 510.4326 0.14 3 511.4077 0.18 4 512.0536 0.03 1 512.5223 0.03 1 513.0035 0.06 1 513.4722 0.09 2 514.3082 0.14 3 515.1050 0.07 1 515.5598 0.06 1 516.0526 0.09 2 516.5075 0.06 1 517.5311 0.09 2 518.1882 0.09 2 518.5927 0.06 1 519.2119 0.09 2 520.1977 0.06 1 521.3858 0.17 3 522.4476 0.24 5 523.4842 0.36 7 524.4576 0.67 14 525.4185 0.21 4 525.8863 0.04 1 526.3667 0.23 5 527.5300 0.13 3 528.3898 0.13 3 528.8451 0.06 1 529.7177 0.08 2 530.0970 0.04 1 530.4132 0.06 1 531.5009 0.21 4 531.8170 0.06 1 532.2977 0.08 2 532.8668 0.07 1 533.3727 0.10 2 534.2961 0.13 3 534.7389 0.09 2 535.2575 0.16 3 535.8395 0.05 1 536.4467 0.20 4 537.4208 0.54 11 538.4457 0.61 12 539.4705 0.39 8 540.4069 0.23 5 541.4572 0.36 7 542.6215 0.16 3 543.4947 0.28 6 545.5577 0.27 6 546.3425 0.29 6 547.1400 0.15 3 548.1273 0.24 5 549.4186 1.19 24 550.4567 0.27 6 551.4063 0.74 15 552.4319 0.46 9 553.4828 1.97 40 554.5718 0.24 5 554.9138 0.13 3 564.5172 8.78 179 565.4404 3.05 62 567.5020 48.90 999 582.5342 99.96 999 586.0995 2.31 47 586.8581 1.20 25 587.8696 0.62 13 588.8307 0.35 7 590.6517 0.27 6 591.2081 0.14 3 //