MassBank Record: CA000081



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

ACCESSION: CA000081
RECORD_TITLE: Allenicmytiloxanthin; 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] CA000081.jpg

CH$NAME: Allenicmytiloxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O5 CH$EXACT_MASS: 616.41277 CH$SMILES: CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=C=C(C(C)(O)2)C(C)(C)CC(C2)O)C)C(=CC(=O)C(C1)(C(CC(O)1)(C)C)C)O CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22-,32-,33-,39-,40+/m0/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$FOCUSED_ION: BASE_PEAK 109.0890 MS$FOCUSED_ION: PRECURSOR_M/Z 616.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0890). set 999 for peak(m/z=616.4764,rel=2228).
PK$SPLASH: splash10-066r-3920001000-859aae921a44194d371a PK$NUM_PEAK: 750 PK$PEAK: m/z int. rel.int. 12.9958 0.01 0 14.0124 0.05 1 15.0152 0.17 4 19.0062 0.02 0 22.9728 0.11 2 23.2902 0.01 0 23.9699 0.01 0 25.0035 0.03 1 26.0118 0.31 7 27.0114 1.59 35 28.0213 0.21 5 29.0206 1.68 37 30.0180 0.04 1 31.0037 0.36 8 33.0165 0.01 0 36.0171 0.02 0 37.0073 0.22 5 38.0023 0.62 14 38.4095 0.01 0 39.0127 4.33 96 39.5930 0.01 0 40.0189 0.55 12 41.0258 7.61 170 42.0086 0.41 9 43.0147 21.50 479 44.0071 0.21 5 45.0191 0.32 7 45.9986 0.02 0 46.9858 0.05 1 48.9797 0.07 2 50.0061 1.27 28 50.4354 0.02 0 51.0096 2.58 57 51.4521 0.02 0 52.0178 0.89 20 53.0272 4.36 97 54.0303 0.30 7 55.0389 9.52 212 56.0396 0.33 7 57.0565 3.89 87 58.0542 0.18 4 59.0407 1.37 31 60.0530 0.03 1 61.0228 0.33 7 62.0144 0.74 16 63.0202 2.43 54 63.4256 0.04 1 64.0151 0.56 12 65.0282 3.59 80 66.0417 1.03 23 66.4397 0.02 0 67.0429 6.52 145 67.5647 0.02 0 68.0518 0.43 10 69.0275 14.13 315 70.0429 0.27 6 71.0375 5.53 123 72.0461 0.08 2 73.0232 0.16 4 74.0127 0.69 15 75.0147 1.25 28 75.9886 0.86 19 76.3643 0.04 1 77.0261 9.88 220 78.0274 1.98 44 79.0384 8.36 186 80.0380 1.10 25 81.0538 6.30 140 81.6224 0.02 0 82.0460 0.77 17 83.0625 31.18 695 83.6893 0.01 0 84.0509 0.39 9 85.0649 8.37 187 86.0317 0.29 6 87.0254 3.70 82 88.0204 0.21 5 89.0165 1.69 38 89.4759 0.16 4 90.0328 0.66 15 91.0449 17.67 394 92.0429 1.91 43 93.0626 8.93 199 94.0530 1.14 25 95.0554 10.25 228 96.0540 0.99 22 97.0518 3.91 87 98.0239 0.51 11 99.0413 5.77 129 100.0232 0.23 5 101.0224 0.75 17 102.0377 1.60 36 103.0438 3.50 78 104.0589 1.83 41 105.0605 18.09 403 106.0668 1.88 42 107.0737 9.03 201 107.5537 0.10 2 108.0667 1.40 31 109.0890 44.83 999 110.0681 1.05 23 110.5724 0.08 2 111.0445 5.12 114 112.0297 0.31 7 113.0422 4.90 109 113.9936 0.46 10 115.0366 11.79 263 116.0527 4.03 90 117.0504 9.13 203 118.0525 1.91 43 119.0605 16.62 370 120.0455 1.55 35 121.0565 8.52 190 122.0358 1.84 41 123.0410 5.23 117 124.0289 0.86 19 125.0574 6.30 140 126.0335 1.19 27 127.0532 8.74 195 128.0291 13.85 309 129.0354 13.56 302 130.0475 4.57 102 131.0434 11.86 264 132.0566 2.94 66 133.0579 9.30 207 134.0355 2.08 46 135.0393 7.85 175 135.5564 0.12 3 136.0266 1.45 32 137.0239 6.09 136 138.0166 1.20 27 138.4485 0.05 1 139.0287 3.72 83 140.0435 0.97 22 141.0253 11.42 254 142.0394 8.79 196 143.0457 14.36 320 144.0471 4.59 102 145.0571 14.49 323 146.0428 2.55 57 147.0535 9.64 215 148.0427 1.40 31 149.0584 4.48 100 150.0362 0.83 18 150.4677 0.22 5 151.0539 4.45 99 152.0441 5.93 132 153.0518 9.27 207 154.0470 3.86 86 155.0656 11.41 254 156.0807 7.39 165 157.0817 13.95 311 158.0836 4.20 94 159.0773 11.37 253 160.0765 2.51 56 161.0750 8.78 196 162.0819 1.87 42 163.0685 3.73 83 163.5189 0.18 4 164.0742 1.13 25 165.0700 12.16 271 166.0865 3.52 78 167.0900 11.75 262 167.5465 0.21 5 168.0990 3.10 69 169.1073 10.24 228 170.1148 4.15 92 171.1262 8.55 191 172.1154 3.17 71 173.1160 6.71 150 174.0961 2.45 55 175.0875 17.28 385 176.0858 1.86 41 177.1031 3.14 70 178.0845 5.31 118 179.0987 9.58 213 180.1060 3.54 79 181.1033 8.60 192 182.1166 3.54 79 183.1106 9.76 217 184.1084 2.70 60 185.1099 5.98 133 186.1259 1.81 40 187.0950 3.83 85 188.0830 1.30 29 189.0779 5.11 114 190.0734 1.58 35 191.0850 4.47 100 192.0894 3.37 75 193.1022 8.73 195 194.0971 3.52 78 195.1065 8.47 189 196.1026 3.05 68 197.1117 8.80 196 198.1058 2.19 49 199.0990 4.92 110 199.5532 0.14 3 200.1113 1.23 27 201.1087 3.62 81 202.0850 3.32 74 203.0773 4.11 92 204.0748 1.52 34 205.0853 4.74 106 206.1056 2.77 62 207.1032 5.86 131 208.1138 2.82 63 209.1077 6.46 144 209.6236 0.15 3 210.1318 1.93 43 211.1174 6.09 136 211.5605 0.23 5 212.1207 1.21 27 213.1073 4.06 90 214.1100 0.97 22 214.4662 0.23 5 215.0960 4.01 89 216.0950 1.69 38 217.1227 3.81 85 218.1524 1.65 37 219.1246 4.35 97 220.1240 1.91 43 221.1395 5.34 119 222.1382 1.95 43 223.1546 4.33 96 223.6175 0.11 2 224.1684 1.52 34 225.1496 3.16 70 226.1391 1.49 33 227.1401 2.64 59 228.1289 1.25 28 229.1339 3.03 68 230.1282 1.29 29 231.1624 2.72 61 232.1639 2.00 45 233.1832 7.10 158 234.1840 1.08 24 235.1947 3.74 83 236.1952 1.08 24 237.1851 6.02 134 238.1722 0.79 18 239.1755 2.59 58 240.1902 0.66 15 241.1721 1.78 40 241.6893 0.10 2 242.2034 0.87 19 243.1672 2.07 46 244.1597 1.06 24 244.5449 0.12 3 245.1716 2.26 50 246.1776 2.20 49 247.1870 2.87 64 248.1700 1.04 23 249.1802 2.62 58 250.1749 1.37 31 251.1890 1.63 36 252.1338 0.96 21 252.6119 0.13 3 253.1961 1.93 43 254.1907 0.43 10 255.1824 2.55 57 255.6800 0.06 1 256.1745 0.73 16 257.1827 1.97 44 258.1977 0.97 22 259.1685 2.23 50 260.2318 0.69 15 261.1921 2.16 48 262.2074 0.75 17 263.1943 2.39 53 264.1626 0.56 12 265.1882 1.36 30 266.1666 0.39 9 267.1786 1.49 33 268.2148 0.65 14 268.5692 0.10 2 269.1972 1.38 31 270.2022 0.90 20 271.1773 1.73 39 272.2211 0.76 17 273.2158 2.17 48 274.1806 0.58 13 275.1807 1.65 37 275.7303 0.12 3 276.2146 0.58 13 277.1850 1.32 29 278.1414 0.53 12 279.2064 0.82 18 280.1819 0.36 8 280.4448 0.15 3 281.1935 1.19 27 282.1959 0.56 12 283.1873 1.11 25 284.2094 0.35 8 284.5219 0.11 2 285.2237 1.40 31 286.2048 0.89 20 287.1942 1.05 23 288.2284 0.31 7 289.1960 0.98 22 290.1717 0.36 8 291.1924 1.07 24 292.1718 0.45 10 293.1850 0.85 19 293.7301 0.06 1 294.2257 0.23 5 295.1819 0.68 15 295.6217 0.08 2 296.2663 0.26 6 296.5430 0.06 1 297.2141 0.98 22 298.1890 0.85 19 299.2121 1.65 37 300.1875 0.42 9 301.1854 1.31 29 302.1820 0.41 9 302.6188 0.10 2 303.2045 0.81 18 304.1984 0.15 3 304.5713 0.05 1 305.1909 0.72 16 306.1340 0.21 5 307.1814 0.66 15 308.1473 0.92 21 309.1519 2.06 46 310.1616 1.51 34 311.2596 0.90 20 312.1832 0.43 10 312.6049 0.05 1 313.2031 0.57 13 314.2602 0.21 5 315.1923 1.19 27 315.7571 0.03 1 316.2113 0.33 7 317.1840 0.59 13 317.7603 0.07 2 318.2275 0.36 8 318.5566 0.06 1 319.2247 0.37 8 320.1305 0.09 2 321.1248 0.41 9 322.1435 0.11 2 323.2282 0.38 8 324.1444 0.26 6 324.6155 0.01 0 325.2087 0.68 15 325.6525 0.04 1 326.2105 0.25 6 327.2029 0.48 11 328.1649 0.22 5 328.4947 0.12 3 329.2139 0.75 17 329.6613 0.09 2 330.2197 0.27 6 331.2466 0.79 18 332.2142 0.11 2 333.2141 0.42 9 334.2658 0.39 9 335.1936 0.34 8 336.1555 0.17 4 336.6324 0.01 0 337.1562 0.26 6 337.6493 0.02 0 338.2505 0.11 2 338.6889 0.01 0 339.1919 0.22 5 340.2076 0.21 5 340.6769 0.03 1 341.2252 0.34 8 341.6555 0.06 1 342.2611 0.20 4 342.7041 0.06 1 343.2308 0.56 12 343.8253 0.07 2 344.2701 0.30 7 345.2595 0.34 8 346.1798 0.38 8 347.2453 0.71 16 348.2321 0.24 5 349.2545 0.45 10 350.1899 0.13 3 351.2691 0.52 12 351.6514 0.10 2 352.3113 0.29 6 353.2666 0.45 10 354.3221 0.09 2 354.7240 0.02 0 355.2228 0.19 4 355.8024 0.07 2 356.2189 0.20 4 357.2863 0.38 8 358.2552 0.15 3 359.1630 0.18 4 359.4102 0.17 4 359.6702 0.05 1 360.2712 0.26 6 361.2778 0.23 5 361.6818 0.04 1 362.2636 0.14 3 363.2721 0.34 8 364.3520 0.22 5 365.2622 0.61 14 366.3375 0.33 7 367.3094 0.92 21 368.2136 0.05 1 369.2619 0.56 12 370.2645 0.17 4 370.6955 0.04 1 371.3315 0.28 6 372.2565 0.23 5 373.2850 0.43 10 373.8938 0.05 1 374.3459 0.13 3 375.2552 0.45 10 376.2793 0.07 2 377.3876 0.16 4 377.7657 0.05 1 378.2876 0.19 4 379.2410 0.31 7 379.5949 0.06 1 379.8260 0.02 0 380.3578 0.18 4 381.2614 0.69 15 381.7092 0.09 2 381.8870 0.04 1 382.3381 0.17 4 383.2710 0.35 8 383.6543 0.05 1 384.3171 0.13 3 384.9134 0.10 2 385.3481 0.29 6 386.3484 0.14 3 387.2924 0.17 4 387.9745 0.03 1 388.3027 0.08 2 388.5549 0.04 1 389.2485 0.14 3 390.1911 0.15 3 391.2924 0.27 6 392.3809 0.18 4 393.3094 0.29 6 394.3302 0.19 4 394.8561 0.04 1 395.3302 0.35 8 396.1700 0.06 1 397.4178 0.11 2 398.2999 0.31 7 398.6706 0.06 1 399.3230 0.73 16 400.2734 0.14 3 400.7818 0.01 0 401.3178 0.67 15 402.2732 0.23 5 402.7234 0.06 1 403.2709 0.25 6 403.6775 0.08 2 404.2849 0.17 4 405.3476 0.18 4 406.2436 0.06 1 406.5822 0.04 1 406.8398 0.01 0 407.3065 0.14 3 408.3194 0.05 1 409.2303 0.15 3 410.1574 0.04 1 411.3166 0.15 3 411.9926 0.01 0 412.3542 0.03 1 413.2671 0.29 6 414.1347 0.03 1 415.3641 0.22 5 415.9464 0.06 1 416.2206 0.02 0 416.6115 0.03 1 417.2084 0.14 3 417.7529 0.05 1 418.3346 0.22 5 419.3393 0.59 13 419.8174 0.07 2 420.2729 0.12 3 420.6765 0.07 2 421.3864 0.05 1 421.9473 0.03 1 423.2297 0.13 3 424.2139 0.06 1 424.8026 0.07 2 425.2469 0.11 2 426.3043 0.05 1 427.2774 0.24 5 427.9604 0.04 1 428.2686 0.12 3 428.5703 0.05 1 429.3360 0.23 5 429.8536 0.03 1 430.1619 0.14 3 430.4182 0.06 1 431.2863 0.19 4 432.2260 0.21 5 432.7047 0.02 0 433.3669 0.27 6 434.3099 0.27 6 435.2844 0.38 8 435.9945 0.05 1 436.2717 0.07 2 437.1716 0.08 2 437.3921 0.06 1 437.6726 0.02 0 438.5288 0.01 0 439.0072 0.04 1 439.5229 0.03 1 440.2982 0.06 1 441.2179 0.13 3 441.5293 0.05 1 442.1847 0.01 0 442.4686 0.02 0 442.7298 0.02 0 443.3674 0.34 8 444.2354 0.14 3 444.5113 0.10 2 445.2447 0.31 7 446.3677 0.29 6 447.3058 0.42 9 448.3364 0.29 6 448.7000 0.05 1 449.3477 0.18 4 450.3461 0.06 1 450.8088 0.04 1 451.4453 0.11 2 451.6353 0.04 1 452.3692 0.08 2 453.2477 0.10 2 453.7187 0.02 0 454.2318 0.02 0 455.2177 0.11 2 456.1696 0.03 1 456.5237 0.08 2 457.3310 0.22 5 457.8168 0.04 1 458.3919 0.16 4 459.0418 0.09 2 459.5325 0.12 3 460.3092 0.17 4 460.6732 0.07 2 461.3346 0.78 17 462.2740 0.65 14 463.2800 2.52 56 464.1187 0.09 2 464.4715 0.02 0 465.3006 0.12 3 466.5914 0.04 1 467.3589 0.04 1 467.6906 0.06 1 467.8987 0.01 0 468.5377 0.05 1 469.0305 0.04 1 469.7785 0.04 1 470.3689 0.12 3 471.3980 0.32 7 472.2773 0.13 3 473.3529 0.23 5 473.8770 0.05 1 474.3459 0.11 2 475.2952 0.11 2 475.5776 0.05 1 476.3549 0.14 3 477.2556 0.17 4 477.7701 0.04 1 478.2847 0.11 2 478.8479 0.01 0 479.3316 0.05 1 480.2797 0.07 2 480.8268 0.02 0 481.3836 0.06 1 482.0005 0.07 2 482.4536 0.05 1 483.2557 0.10 2 483.4521 0.05 1 483.8890 0.06 1 484.4119 0.08 2 484.6343 0.05 1 485.3424 0.08 2 485.7419 0.06 1 486.3705 0.04 1 487.3645 0.17 4 489.3252 0.96 21 490.3015 0.13 3 490.7354 0.08 2 491.3138 0.05 1 492.2724 0.07 2 493.3189 0.10 2 493.7382 0.08 2 494.2062 0.07 2 494.5377 0.04 1 495.0399 0.06 1 495.4332 0.06 1 496.0476 0.07 2 497.4390 0.18 4 498.0632 0.06 1 498.3558 0.05 1 498.8077 0.04 1 499.4089 0.18 4 499.9950 0.04 1 500.4204 0.14 3 500.7322 0.07 2 501.1966 0.16 4 501.5684 0.15 3 502.1790 0.18 4 502.6207 0.09 2 503.2021 0.15 3 503.8338 0.06 1 504.4803 0.07 2 504.9025 0.04 1 505.6611 0.11 2 506.3449 0.15 3 506.8046 0.09 2 507.2156 0.03 1 507.5161 0.03 1 507.9580 0.07 2 508.4438 0.07 2 508.9815 0.15 3 509.4364 0.11 2 509.8507 0.03 1 510.3300 0.13 3 510.8825 0.05 1 511.2059 0.05 1 511.5666 0.04 1 511.8250 0.04 1 512.3547 0.07 2 512.7594 0.01 0 513.3802 0.23 5 514.3098 0.19 4 515.4053 0.45 10 515.6718 0.12 3 516.4033 0.29 6 517.2925 0.14 3 517.6550 0.07 2 517.9379 0.02 0 518.4955 0.12 3 519.4644 0.13 3 520.1586 0.07 2 520.5717 0.05 1 521.0172 0.11 2 521.3553 0.11 2 521.7083 0.12 3 522.3278 0.04 1 522.7684 0.08 2 523.2953 0.15 3 523.8076 0.05 1 524.4077 0.61 14 525.1591 0.02 0 525.5397 0.08 2 526.0813 0.05 1 526.2798 0.03 1 526.6990 0.07 2 527.2834 0.08 2 527.7267 0.05 1 528.0710 0.10 2 528.5906 0.06 1 529.1508 0.04 1 529.6526 0.11 2 530.4142 0.61 14 531.0849 0.08 2 531.5137 0.22 5 531.9587 0.09 2 532.5466 0.13 3 533.4806 0.05 1 534.2927 0.05 1 534.6794 0.09 2 535.3584 0.08 2 535.8636 0.05 1 536.4127 0.29 6 536.8140 0.02 0 537.4086 0.43 10 538.4175 0.03 1 539.4575 0.09 2 539.9677 0.09 2 540.3983 0.08 2 541.2985 0.12 3 542.2119 0.12 3 543.4291 0.41 9 544.1946 0.18 4 544.4612 0.22 5 545.1032 0.06 1 546.1224 0.07 2 547.4537 0.13 3 548.0211 0.02 0 548.3203 0.05 1 548.7592 0.09 2 549.2827 0.07 2 550.0095 0.08 2 550.8989 0.07 2 551.5964 0.10 2 552.2208 0.08 2 552.9769 0.09 2 553.9055 0.14 3 554.3755 0.06 1 554.7968 0.03 1 555.4896 0.07 2 555.9498 0.04 1 556.4085 0.27 6 557.3942 0.29 6 558.3734 0.40 9 559.4177 0.15 3 560.1547 0.07 2 560.8412 0.08 2 561.3651 0.05 1 561.6871 0.04 1 562.1411 0.06 1 562.4258 0.09 2 562.7545 0.04 1 563.0229 0.02 0 563.5778 0.08 2 564.2758 0.11 2 565.3140 0.28 6 566.0202 0.04 1 566.3311 0.04 1 566.7948 0.04 1 567.1968 0.17 4 567.5760 0.08 2 568.3914 0.15 3 569.3875 0.27 6 569.7422 0.14 3 570.4406 0.29 6 571.4790 0.20 4 572.5408 0.54 12 573.5884 0.51 11 574.2738 0.27 6 575.1142 0.28 6 576.3203 0.34 8 577.2587 0.31 7 577.7451 0.19 4 580.1216 1.80 40 581.5369 0.24 5 583.4601 1.79 40 584.4871 0.17 4 584.8544 0.11 2 585.6006 0.13 3 586.5035 0.32 7 587.5894 0.46 10 591.5105 0.82 18 598.6416 32.17 717 599.6514 2.06 46 601.5223 4.08 91 602.6356 0.65 14 616.4764 99.97 999 618.5623 3.50 78 619.4419 1.75 39 620.5375 1.03 23 620.8463 0.54 12 622.2875 0.26 6 623.9093 0.20 4 //