MassBank Record: CA000051



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

ACCESSION: CA000051
RECORD_TITLE: Cyclodiadinoxanthin; 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: 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] CA000051.jpg

CH$NAME: Cyclodiadinoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O3 CH$EXACT_MASS: 582.40730 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
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$FOCUSED_ION: BASE_PEAK 43.0085 MS$FOCUSED_ION: PRECURSOR_M/Z 582.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=43.0085). set 999 for peak(m/z=582.4470,rel=1650).
PK$SPLASH: splash10-00lu-3941010000-e3d3fb35e9eaf319239c PK$NUM_PEAK: 583 PK$PEAK: m/z int. rel.int. 11.9699 0.01 0 13.0104 0.03 0 14.0132 0.06 1 15.0222 0.33 5 19.0183 0.01 0 20.2129 0.01 0 22.9885 0.05 1 25.0082 0.03 0 26.0096 0.32 5 27.0125 2.44 40 28.0179 0.27 4 28.5487 0.01 0 29.0242 2.72 45 30.0090 0.04 1 31.0076 0.27 4 35.9821 0.01 0 37.0009 0.28 5 37.2834 0.02 0 38.0005 0.77 13 38.3399 0.01 0 38.5180 0.01 0 39.0121 6.13 101 40.0141 0.79 13 41.0274 15.95 263 41.4431 0.01 0 41.6235 0.01 0 42.0236 0.87 14 42.3863 0.01 0 43.0085 60.53 999 44.0052 0.33 5 45.0224 0.52 9 45.6633 0.02 0 46.0627 0.01 0 46.9545 0.01 0 47.9350 0.01 0 48.3690 0.01 0 48.9941 0.11 2 50.0021 1.91 32 51.0151 4.23 70 51.5414 0.01 0 52.0201 1.46 24 52.4683 0.01 0 53.0295 8.39 138 53.4247 0.03 0 54.0374 0.46 8 54.5107 0.01 0 55.0388 29.97 495 55.4824 0.03 0 56.0490 1.03 17 57.0584 6.65 110 58.0413 0.94 16 58.3644 0.02 0 59.0459 1.89 31 59.9820 0.03 0 60.2713 0.01 0 60.5781 0.01 0 61.0262 0.41 7 62.0116 1.44 24 63.0190 4.10 68 64.0319 0.90 15 65.0329 6.74 111 66.0379 1.33 22 67.0457 10.89 180 67.5365 0.01 0 68.0573 1.37 23 69.0500 20.15 333 70.0336 2.62 43 70.3915 0.03 0 71.0386 7.98 132 72.0394 0.09 1 72.5929 0.05 1 73.0257 0.18 3 74.0075 1.35 22 75.0209 2.29 38 76.0246 1.26 21 77.0302 19.86 328 78.0377 3.75 62 79.0416 16.94 280 80.0472 2.47 41 81.0558 17.41 287 82.0395 1.86 31 83.0695 27.56 455 84.0534 0.60 10 85.0519 8.68 143 86.0210 0.81 13 87.0245 2.90 48 87.5199 0.02 0 88.0346 0.58 10 89.0391 3.15 52 90.0650 1.03 17 91.0502 39.66 655 92.0606 3.66 60 93.0679 21.42 354 94.0653 1.23 20 95.0657 19.94 329 96.0559 1.69 28 97.0673 9.16 151 98.0316 1.95 32 98.5514 0.03 0 99.0567 1.10 18 100.0359 0.22 4 101.0335 1.27 21 102.0537 2.81 46 103.0579 8.30 137 104.0627 3.47 57 105.0693 44.65 737 106.0736 3.69 61 107.0839 18.56 306 108.0692 2.78 46 109.0795 13.63 225 110.0414 0.59 10 111.0761 6.50 107 112.0817 0.33 5 113.0862 7.75 128 114.0390 0.98 16 115.0424 25.35 418 116.0530 8.65 143 117.0538 19.99 330 118.0591 4.00 66 119.0658 38.91 642 120.0626 3.93 65 121.0694 18.21 301 122.0548 2.13 35 123.0616 8.50 140 124.0512 0.69 11 125.0621 7.74 128 126.0472 2.34 39 127.0408 10.82 179 128.0356 30.39 502 129.0403 31.64 522 130.0492 11.85 196 131.0550 27.01 446 132.0649 6.55 108 133.0602 20.44 337 134.0581 2.24 37 135.0571 7.80 129 136.0430 1.69 28 137.0565 3.10 51 138.0277 0.69 11 139.0682 17.01 281 140.0401 2.11 35 141.0378 25.58 422 142.0496 22.66 374 143.0552 36.08 595 144.0662 11.21 185 145.0695 34.51 570 146.0710 4.03 67 147.0792 13.94 230 148.0636 1.24 20 149.0840 3.91 65 150.0644 1.74 29 151.0604 5.46 90 152.0588 13.61 225 153.0625 18.18 300 154.0715 7.55 125 155.0830 31.09 513 156.0879 16.02 264 157.0953 34.29 566 158.0990 7.88 130 159.0992 20.74 342 160.0914 23.77 392 161.1081 6.58 109 162.0944 1.26 21 163.1009 4.51 74 164.1127 2.63 43 165.0866 30.50 503 166.0999 10.21 169 167.1051 20.98 346 168.1230 8.69 143 169.1244 26.73 441 170.1302 9.07 150 171.1323 19.90 328 172.1233 4.14 68 173.1388 12.37 204 174.1177 1.93 32 175.1197 3.89 64 176.0955 3.49 58 177.1139 3.79 63 178.0955 16.58 274 179.1047 27.98 462 180.1072 10.46 173 181.1178 40.04 661 182.1230 10.06 166 183.1184 22.15 366 184.1250 5.43 90 185.1216 11.41 188 186.1219 2.41 40 187.1228 5.14 85 188.0927 1.76 29 189.0933 11.97 198 190.0961 4.77 79 191.1039 17.23 284 192.0987 11.65 192 193.1047 24.05 397 194.1128 11.65 192 195.1184 26.65 440 196.1231 6.82 113 197.1284 21.22 350 198.1266 3.36 55 199.1314 6.68 110 200.1080 2.00 33 201.1124 4.18 69 202.0839 10.47 173 203.0969 12.42 205 204.1044 5.75 95 205.1139 14.27 236 206.1163 10.60 175 207.1268 22.46 371 208.1364 11.44 189 209.1403 17.89 295 210.1340 3.71 61 211.1435 9.19 152 212.1550 1.99 33 213.1334 5.37 89 214.1336 1.83 30 215.1251 12.82 212 216.1293 6.36 105 217.1431 13.67 226 218.1558 5.65 93 219.1522 14.70 243 220.1643 7.11 117 221.1769 29.62 489 222.1868 5.32 88 223.1896 10.96 181 224.1697 2.43 40 225.1886 4.74 78 226.1542 4.24 70 227.1662 5.03 83 228.1572 4.36 72 229.1670 11.54 190 230.1696 5.12 85 231.1796 12.43 205 232.1818 6.68 110 233.1920 18.37 303 234.2073 6.24 103 235.1983 11.14 184 236.1990 2.57 42 237.1939 6.02 99 238.1968 1.50 25 239.1694 6.35 105 240.1730 1.97 33 241.1571 5.78 95 242.1769 3.61 60 243.1770 9.78 161 244.1914 5.50 91 245.1861 12.88 213 246.2058 12.70 210 247.2042 15.52 256 248.1891 3.22 53 249.2083 6.94 115 250.1723 1.68 28 251.2092 3.77 62 252.1722 3.31 55 253.1757 5.80 96 254.1811 2.77 46 255.1807 7.13 118 256.2022 4.05 67 257.2015 8.89 147 258.1947 4.53 75 259.2053 10.35 171 260.2007 3.93 65 261.2181 8.22 136 262.2126 1.57 26 263.1593 5.00 83 264.2101 1.52 25 265.1900 4.45 73 266.1872 2.42 40 267.2002 6.38 105 268.2010 2.40 40 269.2053 7.06 117 270.2036 3.69 61 271.2069 9.36 154 272.2104 2.98 49 273.2190 8.37 138 274.2246 2.68 44 275.2342 4.50 74 276.1754 1.88 31 277.2178 3.40 56 278.1968 1.35 22 279.2071 3.24 53 280.2083 1.71 28 281.2317 6.61 109 282.2086 2.83 47 283.2215 6.50 107 284.2097 2.79 46 285.2232 7.78 128 286.2353 34.59 571 287.2384 5.20 86 288.2463 1.31 22 289.2234 2.99 49 290.1648 0.72 12 291.1995 2.21 36 292.2461 1.09 18 293.2213 3.38 56 294.2029 2.09 34 295.2316 5.09 84 296.2168 2.39 39 297.2163 5.02 83 298.2348 3.18 52 299.2285 12.41 205 300.2224 1.63 27 301.2400 2.94 49 302.2188 0.88 15 302.5341 0.21 3 303.2212 1.91 32 304.2160 0.63 10 305.2094 1.92 32 306.1797 1.10 18 307.2188 3.25 54 308.2270 1.48 24 309.2104 2.98 49 310.2064 1.51 25 311.2199 6.43 106 312.2383 6.49 107 313.2224 3.20 53 314.2225 0.99 16 315.2133 1.90 31 316.2309 0.69 11 317.2299 2.05 34 318.2167 0.90 15 319.2396 2.03 34 320.2126 1.05 17 321.2531 3.34 55 322.2485 1.05 17 323.2267 2.02 33 323.6845 0.22 4 324.2397 1.08 18 325.2622 3.71 61 326.2253 0.91 15 327.2357 1.98 33 327.7597 0.12 2 328.2744 0.48 8 329.2585 1.38 23 330.2616 0.62 10 331.2522 1.62 27 332.2651 0.69 11 333.2624 3.13 52 334.2725 1.60 26 335.2706 3.07 51 336.2890 1.83 30 337.2840 1.91 32 338.2682 0.72 12 338.6434 0.17 3 339.2934 1.54 25 340.2592 0.59 10 341.2863 1.58 26 342.3057 0.48 8 343.3002 1.47 24 344.3042 0.58 10 345.2802 2.27 37 346.3097 1.40 23 347.2985 3.60 59 348.3064 1.04 17 349.2939 1.85 31 350.3194 0.87 14 351.3136 1.97 33 352.3315 1.55 26 353.3103 1.48 24 354.3112 0.38 6 355.2965 1.15 19 356.3072 0.36 6 357.3149 1.07 18 358.3384 0.57 9 359.3181 2.23 37 360.3404 1.67 28 361.3471 6.43 106 362.3556 16.91 279 363.3176 1.10 18 364.3269 0.78 13 365.3269 2.69 44 365.8568 0.11 2 366.3286 0.44 7 367.2865 0.93 15 368.4112 0.37 6 368.7935 0.07 1 369.3331 0.62 10 370.3181 0.66 11 371.3425 1.42 23 372.3404 0.57 9 373.3415 1.64 27 374.3396 1.45 24 375.3363 0.83 14 376.3282 0.51 8 376.7609 0.14 2 377.3258 1.01 17 378.3314 0.92 15 379.3230 0.53 9 381.1034 0.90 15 382.3111 0.42 7 383.3347 1.69 28 383.7835 0.09 1 384.3363 0.65 11 385.3334 1.23 20 386.2912 0.55 9 387.3043 0.46 8 387.8164 0.04 1 388.3789 0.20 3 388.6106 0.09 1 389.3213 0.69 11 390.3159 0.39 6 391.3452 0.84 14 392.3069 0.41 7 393.3569 0.47 8 394.2904 0.23 4 395.3092 0.71 12 396.3170 0.59 10 397.3471 1.20 20 398.3079 0.42 7 399.3224 3.12 51 400.3575 1.60 26 401.3549 2.83 47 402.3462 0.41 7 402.8560 0.07 1 403.3501 0.62 10 404.3163 0.29 5 405.2999 0.41 7 406.3452 0.18 3 407.2896 0.28 5 407.8439 0.14 2 408.4012 0.20 3 409.3478 0.63 10 410.3938 0.44 7 410.7346 0.16 3 411.3895 0.83 14 412.4152 0.53 9 413.3716 3.31 55 414.3755 7.03 116 415.3842 2.28 38 416.3535 0.36 6 417.3435 0.30 5 418.3809 0.43 7 419.4027 0.48 8 420.3977 0.29 5 421.3565 0.72 12 422.3959 0.22 4 423.3280 0.69 11 424.3566 0.50 8 425.3865 0.59 10 426.3681 1.25 21 427.3908 2.18 36 428.3679 1.14 19 429.3498 0.84 14 430.2655 0.11 2 431.3881 0.42 7 432.3481 0.11 2 433.3477 0.26 4 434.2875 0.26 4 435.3741 0.51 8 436.3914 2.01 33 437.3820 0.45 7 438.3821 0.47 8 439.3712 1.87 31 440.4126 0.85 14 441.3624 0.96 16 442.4245 0.35 6 443.3587 0.58 10 443.7934 0.09 1 444.4210 0.37 6 445.3600 0.23 4 445.7680 0.10 2 446.3008 0.12 2 447.3381 0.58 10 447.9753 0.11 2 448.3881 0.34 6 449.4287 0.42 7 450.4615 0.25 4 451.4343 0.40 7 452.3961 0.33 5 453.4134 0.52 9 454.4481 0.70 12 455.4196 1.65 27 456.4182 4.36 72 457.4737 0.31 5 458.9409 0.32 5 460.3022 0.27 4 461.4200 0.63 10 462.4306 1.09 18 463.4240 0.37 6 464.2531 0.17 3 465.3902 0.42 7 466.5164 0.30 5 467.3963 0.73 12 468.3869 0.47 8 469.4375 0.68 11 470.3650 0.41 7 473.0151 1.57 26 474.3980 0.52 9 475.4507 1.38 23 476.4403 0.42 7 477.4347 0.48 8 478.5746 0.18 3 479.4379 0.41 7 480.3945 0.49 8 481.4208 1.22 20 482.4535 1.34 22 483.4024 1.11 18 487.2827 2.28 38 488.4372 6.88 114 489.4279 0.82 14 490.4314 3.19 53 491.0034 0.18 3 491.4412 0.29 5 491.7399 0.16 3 492.5096 0.17 3 493.3426 0.37 6 493.9243 0.08 1 494.4775 0.27 4 495.4291 0.56 9 496.4520 0.51 8 497.4844 0.84 14 498.4457 2.14 35 499.4435 0.26 4 500.4191 0.47 8 501.4486 1.30 21 502.4434 16.51 272 503.4446 0.43 7 503.9887 0.11 2 504.4854 0.08 1 505.2747 0.15 2 506.6226 0.18 3 507.4183 0.47 8 508.4515 2.03 34 509.4404 0.72 12 510.4468 0.78 13 511.3709 0.40 7 512.8221 0.25 4 513.5929 0.25 4 514.4428 0.19 3 515.0214 0.17 3 515.4606 0.18 3 516.0989 0.09 1 516.5193 0.08 1 517.2272 0.11 2 518.2243 0.08 1 518.5798 0.09 1 519.0444 0.10 2 519.3810 0.15 2 519.6577 0.06 1 520.0938 0.05 1 521.4531 0.37 6 522.5042 0.31 5 523.4669 1.41 23 524.4612 2.03 34 525.4318 1.38 23 526.4579 0.53 9 526.8073 0.15 2 527.4224 0.36 6 528.4327 1.12 18 528.8755 0.06 1 529.1949 0.06 1 529.7595 0.08 1 530.1943 0.06 1 531.4373 0.15 2 532.1617 0.05 1 532.5128 0.05 1 533.2988 0.13 2 534.6813 0.11 2 535.7917 0.10 2 536.4039 0.15 2 537.5034 0.41 7 538.4622 1.69 28 539.4747 3.84 63 540.4589 0.55 9 541.4114 0.46 8 542.2866 0.18 3 543.3246 0.27 4 544.2236 0.32 5 546.5486 0.31 5 549.3013 2.15 35 550.3715 0.18 3 551.4449 0.59 10 552.4550 0.52 9 553.4699 0.55 9 554.5482 0.52 9 555.3812 0.29 5 564.5073 15.20 251 565.5888 2.86 47 567.5168 40.87 675 568.6144 1.53 25 582.4470 99.97 999 587.2950 2.64 44 588.3797 0.99 16 590.1546 0.51 8 //