MassBank Record: CA000002



 Alloxanthin; FAB-EBEB; MS2; m/z: 564.40; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000002
RECORD_TITLE: Alloxanthin; FAB-EBEB; MS2; m/z: 564.40; [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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000002.jpg

CH$NAME: Alloxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.39673 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 CH$LINK: CAS 28380-31-6 CH$LINK: LIPIDBANK VCA0051 CH$LINK: NIKKAJI J332.267J
AC$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 549.3766 MS$FOCUSED_ION: PRECURSOR_M/Z 564.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=549.3766). set 999 for peak(m/z=564.3118,rel=1512).
PK$SPLASH: splash10-03fs-2951020000-4b5706aa961185082d65 PK$NUM_PEAK: 544 PK$PEAK: m/z int. rel.int. 1.0926 0.01 0 3.2358 0.01 0 9.5604 0.01 0 11.7391 0.01 0 12.9907 0.01 0 14.0102 0.03 0 14.6120 0.01 0 15.0186 0.15 2 16.0283 0.01 0 19.0198 0.01 0 22.9780 0.05 1 23.8944 0.01 0 24.9992 0.03 0 26.0062 0.20 3 26.5967 0.01 0 27.0153 1.71 26 28.0238 0.14 2 29.0262 1.96 30 30.0179 0.04 1 31.0063 0.27 4 32.0001 0.01 0 35.9478 0.01 0 37.0029 0.27 4 38.0071 0.69 10 39.0160 4.50 68 39.5905 0.02 0 40.0211 0.42 6 41.0307 8.07 122 42.0230 0.11 2 42.3040 0.01 0 43.0260 5.57 84 44.0173 0.17 3 45.0241 0.27 4 45.3530 0.01 0 46.9564 0.01 0 47.9907 0.02 0 48.3621 0.01 0 49.0097 0.15 2 50.0063 1.80 27 51.0154 3.74 57 52.0248 1.08 16 53.0297 4.78 72 53.5291 0.01 0 54.0209 0.14 2 54.3532 0.01 0 55.0433 8.13 123 56.0563 0.20 3 57.0583 4.59 69 57.5749 0.01 0 58.0686 0.04 1 59.0433 0.80 12 60.0455 0.12 2 61.0161 0.39 6 62.0108 1.36 21 63.0203 4.10 62 64.0245 0.79 12 65.0292 4.80 73 66.0415 0.56 8 67.0446 5.03 76 68.0383 0.18 3 68.3263 0.02 0 69.0489 5.76 87 70.0571 0.08 1 71.0374 2.17 33 72.0404 0.03 0 72.4409 0.01 0 73.0237 0.17 3 74.0003 1.72 26 75.0205 2.20 33 76.0194 1.14 17 77.0275 12.47 189 78.0325 2.30 35 79.0392 7.79 118 80.0401 0.59 9 81.0539 6.25 95 82.0341 0.23 3 82.5334 0.04 1 83.0585 3.16 48 84.0390 0.10 2 85.0524 6.36 96 86.0063 0.84 13 87.0183 1.38 21 88.0266 0.68 10 89.0373 2.61 39 90.0504 0.62 9 91.0530 23.51 356 92.0593 1.34 20 93.0704 6.95 105 94.0562 0.40 6 94.5232 0.05 1 95.0785 4.35 66 95.5310 0.04 1 96.0706 0.22 3 97.0687 0.68 10 98.0246 0.76 11 99.0345 0.57 9 99.5428 0.01 0 100.0294 0.22 3 101.0550 1.04 16 102.0524 2.10 32 103.0531 4.97 75 104.0648 1.86 28 105.0691 22.61 342 106.0765 1.16 18 107.0804 7.03 106 108.0601 0.42 6 109.0785 2.55 39 109.4705 0.05 1 110.0191 0.44 7 111.0514 0.79 12 112.0482 0.11 2 113.0266 0.81 12 114.0439 0.83 13 115.0414 18.42 279 116.0457 5.55 84 117.0528 9.74 147 118.0548 1.47 22 119.0649 17.99 272 120.0670 0.83 13 121.0692 4.96 75 122.0255 0.51 8 122.5075 0.02 0 123.0534 1.40 21 123.5415 0.04 1 124.0393 0.16 2 125.0564 0.45 7 126.0273 1.52 23 127.0306 7.89 119 128.0325 21.27 322 129.0343 18.46 279 130.0414 5.54 84 131.0511 10.77 163 132.0484 1.63 25 132.4872 0.12 2 133.0536 5.96 90 134.0395 0.69 10 134.4478 0.03 0 135.0527 1.63 25 135.5194 0.05 1 136.0372 0.22 3 137.0421 0.78 12 138.0082 0.45 7 139.0222 4.49 68 140.0510 1.43 22 141.0326 18.12 274 142.0415 13.01 197 143.0500 17.31 262 144.0512 4.20 64 145.0631 8.67 131 146.0539 0.92 14 147.0817 5.02 76 148.0660 0.36 5 149.0805 1.24 19 150.0457 1.32 20 151.0509 3.66 55 152.0458 12.20 185 153.0513 12.50 189 154.0606 5.24 79 155.0680 16.38 248 156.0804 8.17 124 157.0853 13.79 209 157.5523 0.24 4 158.0868 3.14 48 158.5331 0.15 2 159.0976 4.08 62 160.0923 0.80 12 161.0921 1.13 17 162.0772 0.56 8 163.0631 2.64 40 164.0934 2.10 32 165.0738 25.41 384 166.0845 7.13 108 167.0946 14.14 214 168.1000 5.05 76 169.1027 12.86 195 170.1061 4.47 68 171.1102 7.92 120 172.1136 1.29 20 173.1220 4.24 64 174.0674 0.66 10 175.0913 1.48 22 176.0663 3.31 50 177.0830 2.85 43 178.0664 15.24 231 179.0732 19.62 297 180.0848 7.07 107 181.0858 13.48 204 182.0888 4.61 70 183.0910 9.39 142 184.0938 2.03 31 185.0944 3.01 46 186.0656 0.62 9 187.0717 1.81 27 188.0612 1.02 15 189.0484 9.90 150 190.0620 3.67 56 191.0646 12.69 192 192.0693 8.79 133 193.0731 16.74 253 194.0804 6.68 101 195.0882 12.39 187 196.0922 2.82 43 197.0954 5.85 89 198.0990 1.06 16 199.0831 1.84 28 200.0419 1.90 29 201.0845 2.16 33 202.0543 10.83 164 203.0634 9.96 151 204.0730 3.93 59 205.0745 10.33 156 206.0852 6.62 100 207.0920 13.15 199 208.1036 4.60 70 209.1042 7.48 113 210.1139 1.72 26 211.1053 3.16 48 212.1014 0.75 11 213.0850 3.21 49 214.1009 1.16 18 215.0767 11.00 166 216.0863 5.01 76 217.1006 9.82 149 218.1067 4.11 62 219.1161 9.70 147 220.1187 4.49 68 221.1348 7.97 121 222.1353 2.21 33 223.1436 4.20 64 224.1071 1.42 21 225.1409 1.84 28 226.0980 4.21 64 227.1195 3.48 53 228.1106 4.12 62 229.1147 8.97 136 230.1293 4.28 65 231.1326 8.80 133 232.1349 3.77 57 233.1420 7.86 119 234.1523 2.74 41 235.1470 4.57 69 236.1566 1.16 18 237.1418 2.80 42 238.1361 0.82 12 239.1059 6.01 91 240.1257 2.04 31 241.1123 5.19 79 242.1241 3.03 46 243.1289 7.36 111 244.1413 3.30 50 245.1439 7.00 106 246.1468 2.84 43 247.1559 5.34 81 248.1551 1.63 25 249.1721 3.22 49 250.1061 1.83 28 251.1604 2.03 31 252.1169 3.88 59 253.1265 4.44 67 254.1463 1.77 27 255.1485 4.86 74 256.1555 2.62 40 257.1569 5.73 87 258.1659 2.19 33 259.1752 4.72 71 260.1702 1.61 24 261.1713 3.34 51 262.1698 0.81 12 263.1436 3.17 48 264.1456 0.91 14 265.1390 3.90 59 266.1518 2.09 32 267.1679 4.95 75 268.1813 2.13 32 269.1744 4.75 72 270.1736 2.19 33 271.1879 3.79 57 272.1820 1.41 21 273.1965 2.87 43 274.1641 1.21 18 275.1938 1.81 27 276.1575 2.20 33 277.1759 2.47 37 278.1652 1.48 22 279.1723 3.47 52 280.1812 1.75 26 281.1992 4.50 68 282.1894 2.25 34 283.1932 3.28 50 284.1927 1.33 20 285.1985 2.86 43 286.1926 0.84 13 287.1870 2.26 34 288.1939 0.64 10 289.1518 2.86 43 290.1541 1.13 17 291.1699 2.16 33 292.1491 1.04 16 293.1772 2.81 43 294.1819 1.42 21 295.1854 3.11 47 296.1905 1.10 17 297.1915 2.19 33 298.1882 0.84 13 299.1926 1.83 28 300.1365 1.12 17 301.1738 1.63 25 302.1478 1.36 21 303.1515 2.09 32 304.1687 0.87 13 305.1581 2.22 34 306.1624 1.00 15 307.1714 2.76 42 308.1998 1.03 16 309.1825 1.92 29 310.1877 0.85 13 311.1797 1.59 24 312.2193 0.58 9 313.1555 1.87 28 314.1732 0.64 10 315.1542 1.50 23 316.1635 0.85 13 317.1655 2.09 32 318.1707 0.85 13 319.1836 2.52 38 320.1758 0.84 13 321.1772 1.76 27 322.1846 0.63 10 323.1908 1.31 20 324.1689 0.61 9 325.2036 1.07 16 326.1390 0.85 13 327.1801 1.15 17 328.1663 0.56 8 329.1913 1.62 25 330.1884 0.82 12 331.1948 2.03 31 332.2138 0.78 12 333.2151 2.96 45 334.2152 1.27 19 335.2020 1.60 24 336.1935 0.59 9 337.2133 1.03 16 338.2319 0.30 5 339.1808 0.99 15 340.1654 0.47 7 341.1844 0.91 14 342.1769 0.55 8 343.1902 1.27 19 344.1934 0.59 9 345.2086 1.97 30 346.2150 0.84 13 347.2216 2.18 33 348.2165 0.45 7 349.2263 0.83 13 350.2066 0.31 5 351.1930 0.65 10 352.2003 0.38 6 353.2019 0.77 12 354.1976 0.21 3 355.1875 0.76 11 356.2178 0.42 6 357.2184 1.22 18 358.2083 0.52 8 359.2339 1.65 25 360.2388 0.92 14 361.2363 0.83 13 362.2355 0.42 6 363.2274 0.68 10 364.2165 0.29 4 365.2339 0.52 8 366.2650 0.19 3 367.2142 0.48 7 368.2038 0.36 5 369.2501 0.68 10 370.2713 0.34 5 371.2553 1.16 18 372.2609 0.34 5 373.2557 1.27 19 374.2223 0.38 6 375.2382 0.60 9 376.2497 0.23 3 377.2823 0.40 6 378.2509 0.14 2 379.2658 0.46 7 380.2733 0.20 3 381.2244 0.46 7 382.2278 0.21 3 383.2313 0.53 8 384.2483 0.23 3 385.2445 0.80 12 386.2290 0.36 5 387.2718 0.52 8 387.7059 0.10 2 388.2520 0.21 3 388.6071 0.05 1 389.2741 0.43 7 390.1516 0.12 2 391.2604 0.29 4 392.2680 0.13 2 393.2562 0.30 5 394.2192 0.15 2 395.2555 0.64 10 396.2739 0.19 3 397.2701 0.37 6 398.2365 0.24 4 399.2717 0.52 8 400.2831 0.37 6 401.2663 0.49 7 402.3661 0.14 2 403.2404 0.34 5 404.2694 0.15 2 405.2700 0.31 5 406.3034 0.22 3 407.2908 0.29 4 408.2484 0.15 2 409.2912 0.53 8 410.3057 0.15 2 411.3024 0.54 8 412.2858 0.22 3 413.2574 0.41 6 413.7186 0.08 1 414.3470 0.17 3 415.2754 0.36 5 416.2652 0.17 3 417.2998 0.35 5 418.4018 0.11 2 419.3112 0.36 5 420.1935 0.13 2 421.2930 0.26 4 422.1374 0.14 2 423.2549 0.34 5 424.2413 0.29 4 425.2874 0.46 7 425.6665 0.10 2 426.3098 0.22 3 427.2621 0.24 4 429.1297 0.29 4 430.1897 0.15 2 431.3066 0.42 6 432.3370 0.14 2 433.2839 0.31 5 435.0898 0.30 5 436.3625 0.18 3 437.2784 0.36 5 438.3123 0.17 3 439.3269 0.30 5 441.3250 0.35 5 442.8331 0.48 7 444.2324 0.24 4 445.2579 0.37 6 446.3135 0.15 2 447.2645 0.33 5 447.7281 0.09 1 448.3053 0.18 3 449.3118 0.48 7 450.2646 0.12 2 451.3161 0.29 4 451.7634 0.10 2 452.4022 0.18 3 453.1876 0.14 2 455.2753 0.29 4 455.5905 0.14 2 456.3496 0.15 2 457.3238 0.72 11 457.6571 0.23 3 458.4102 0.21 3 459.3279 1.13 17 460.3069 0.19 3 461.2620 0.37 6 462.2874 0.23 3 463.3100 0.58 9 464.3207 0.57 9 465.3120 0.31 5 466.3378 0.19 3 467.3681 0.10 2 469.1449 0.26 4 470.3235 0.21 3 471.3273 0.32 5 472.3610 2.27 34 473.3424 0.30 5 475.3295 0.46 7 476.3021 0.17 3 477.3018 0.50 8 478.3255 0.25 4 479.3403 0.74 11 479.8687 0.09 1 480.3431 0.12 2 481.3206 0.07 1 482.0062 0.05 1 483.3724 0.15 2 484.3829 0.22 3 485.3561 0.23 3 486.4102 0.09 1 487.2564 0.17 3 487.5390 0.09 1 489.2063 0.40 6 490.4565 0.18 3 491.3419 0.25 4 492.3484 0.19 3 493.3222 0.36 5 494.3693 0.13 2 495.2863 0.13 2 496.3500 0.11 2 499.1869 0.16 2 500.1371 0.11 2 501.3193 0.29 4 503.1093 0.22 3 504.3337 0.26 4 505.3651 0.55 8 506.3261 0.29 4 506.7244 0.14 2 507.3846 0.23 3 508.3571 0.28 4 509.2711 0.09 1 510.4733 0.10 2 511.2514 0.07 1 511.8160 0.08 1 513.3963 0.14 2 513.6921 0.08 1 514.2925 0.07 1 515.2949 0.27 4 516.2885 0.22 3 517.4224 0.17 3 518.4011 0.16 2 519.4082 0.50 8 520.4213 0.65 10 521.3613 0.37 6 525.0844 0.43 7 531.1705 4.14 63 531.9496 0.28 4 533.3747 0.77 12 534.3572 0.68 10 535.3024 0.39 6 536.4734 0.18 3 546.4074 6.39 97 549.3766 66.03 999 550.3674 1.75 26 564.3118 99.97 999 567.3626 2.06 31 568.1418 1.14 17 569.1110 0.55 8 570.6307 0.22 3 572.0622 0.12 2 //