MassBank Record: CA000006



 8'-Apoalloxanthin; FAB-EBEB; MS2; m/z: 430.29; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000006
RECORD_TITLE: 8'-Apoalloxanthin; FAB-EBEB; MS2; m/z: 430.29; [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, A New Apocarotenoid From Marine Shellfish, J. Nat. Prod., 60, 616-617 (1997).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000006.jpg

CH$NAME: 8'-Apoalloxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C30H38O2 CH$EXACT_MASS: 430.28718 CH$SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C#CC(=C(C)1)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C30H38O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-17,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,23-12+,24-13+,25-16+,26-17+/t28-/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$FOCUSED_ION: BASE_PEAK 415.2741 MS$FOCUSED_ION: PRECURSOR_M/Z 430.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=415.2741). set 999 for peak(m/z=430.2140,rel=1880).
PK$SPLASH: splash10-017l-2940100000-961d4048574aaafb8382 PK$NUM_PEAK: 486 PK$PEAK: m/z int. rel.int. 0.0298 0.01 0 6.2582 0.01 0 8.7108 0.01 0 11.8048 0.02 0 11.9679 0.01 0 12.9918 0.02 0 14.0072 0.06 1 15.0098 0.19 4 16.0166 0.01 0 17.9624 0.01 0 19.0194 0.01 0 22.9762 0.67 13 23.2640 0.01 0 23.9915 0.01 0 24.9932 0.09 2 25.5559 0.01 0 26.0031 0.56 11 27.0092 3.12 59 28.0151 0.32 6 29.0137 3.21 60 30.0010 0.06 1 30.9974 0.45 8 32.0313 0.01 0 33.2905 0.05 1 35.0693 0.01 0 35.9638 0.05 1 36.4077 0.01 0 36.6103 0.01 0 36.9997 0.57 11 37.5827 0.01 0 38.0021 1.32 25 38.5677 0.02 0 39.0096 8.77 165 39.4410 0.02 0 40.0098 0.92 17 40.7081 0.01 0 41.0249 13.33 251 42.0237 0.38 7 42.5043 0.01 0 43.0170 7.48 141 44.0131 0.26 5 44.6507 0.03 1 45.0217 0.40 8 45.9812 0.02 0 46.2598 0.01 0 46.9980 0.01 0 47.9802 0.04 1 48.2799 0.01 0 48.9893 0.25 5 49.4918 0.01 0 49.9993 2.73 51 50.4771 0.01 0 50.6557 0.01 0 51.0099 6.23 117 52.0127 2.08 39 52.4401 0.01 0 53.0214 9.10 171 54.0283 0.61 11 55.0379 11.48 216 56.0361 0.38 7 56.4534 0.02 0 56.6474 0.01 0 57.0489 4.00 75 57.4586 0.01 0 58.0490 0.09 2 58.5563 0.01 0 59.0351 0.69 13 60.0154 0.11 2 60.2546 0.01 0 60.5359 0.01 0 60.9945 0.56 11 62.0059 2.06 39 62.4728 0.02 0 63.0085 6.10 115 63.5876 0.02 0 64.0243 1.25 24 65.0214 8.45 159 66.0277 1.63 31 66.5884 0.03 1 67.0334 7.99 150 68.0296 0.47 9 69.0337 6.75 127 69.5066 0.05 1 70.0311 0.26 5 70.4710 0.02 0 71.0315 2.81 53 71.5554 0.02 0 72.0229 0.04 1 73.0012 0.25 5 73.9960 2.21 42 75.0144 3.04 57 75.4215 0.06 1 76.0135 1.62 30 77.0212 23.37 439 78.0285 5.15 97 79.0382 13.49 254 79.5590 0.01 0 80.0423 1.65 31 81.0497 7.43 140 82.0302 1.17 22 82.4979 0.09 2 83.0503 3.30 62 83.5028 0.02 0 83.6571 0.01 0 84.0361 0.21 4 84.2841 0.02 0 84.5557 0.02 0 85.0525 4.96 93 85.5018 0.02 0 86.0169 1.11 21 87.0212 1.81 34 87.5757 0.02 0 88.0376 0.92 17 88.3510 0.07 1 89.0348 4.03 76 90.0473 1.28 24 91.0483 40.97 770 92.0564 3.34 63 93.0653 9.94 187 94.0594 1.10 21 94.5245 0.20 4 95.0563 12.92 243 95.4713 0.09 2 96.0549 0.86 16 96.5215 0.04 1 97.0582 0.99 19 97.4559 0.02 0 98.0237 1.02 19 98.4970 0.01 0 98.7067 0.01 0 99.0272 0.92 17 99.4564 0.01 0 100.0478 0.29 5 101.0428 1.53 29 102.0403 3.85 72 103.0425 8.94 168 104.0503 3.48 65 105.0534 30.95 582 106.0610 2.08 39 106.5116 0.07 1 107.0605 7.96 150 107.5191 0.25 5 108.0340 1.07 20 108.5534 0.04 1 109.0541 3.72 70 109.6007 0.06 1 110.0270 0.78 15 110.3974 0.04 1 111.0340 1.09 20 111.5586 0.02 0 112.0242 0.34 6 113.0177 1.17 22 113.2599 0.16 3 114.0348 1.66 31 115.0213 29.96 563 116.0344 8.72 164 117.0381 16.74 315 118.0355 2.99 56 119.0447 21.87 411 119.5326 0.15 3 120.0518 1.41 27 120.5414 0.12 2 121.0462 6.62 124 121.4590 0.14 3 122.0362 1.20 23 122.4784 0.05 1 123.0401 2.45 46 124.0257 0.63 12 125.0264 0.77 14 125.5252 0.10 2 126.0157 2.34 44 127.0201 13.11 247 128.0233 33.72 634 129.0285 29.05 546 130.0413 8.38 158 131.0441 15.49 291 131.5253 0.13 2 132.0468 2.76 52 133.0504 7.64 144 133.5357 0.07 1 134.0451 1.37 26 135.0505 4.09 77 136.0295 0.65 12 136.3702 0.06 1 137.0518 1.12 21 138.0445 0.73 14 139.0271 7.20 135 140.0422 1.84 35 141.0483 27.64 520 142.0562 18.23 343 143.0650 22.70 427 144.0690 5.62 106 145.0760 12.71 239 146.0728 2.13 40 147.0781 9.34 176 147.4931 0.09 2 148.0797 1.23 23 149.0841 3.19 60 150.0431 2.06 39 151.0600 5.01 94 152.0633 18.99 357 153.0728 18.86 355 154.0841 7.94 149 155.0875 23.37 439 156.0935 11.54 217 157.0957 17.25 324 158.0898 3.68 69 159.0889 5.77 108 160.0853 1.51 28 161.0790 2.62 49 162.0733 1.02 19 163.0560 3.67 69 164.0692 3.34 63 165.0564 38.19 718 166.0674 10.96 206 167.0690 19.36 364 168.0757 6.30 118 169.0817 16.22 305 170.0850 5.06 95 171.0844 9.73 183 172.0798 2.26 42 173.1003 5.65 106 174.0479 1.05 20 175.0627 1.94 36 176.0468 5.22 98 177.0682 4.30 81 178.0500 22.40 421 179.0624 27.77 522 180.0696 8.93 168 181.0729 19.00 357 182.0801 5.90 111 183.0865 11.88 223 184.0812 2.73 51 185.0852 4.48 84 186.0942 1.37 26 187.0656 2.68 50 188.0900 1.45 27 189.0554 14.56 274 190.0617 5.73 108 191.0706 18.74 352 192.0732 11.83 222 193.0863 21.48 404 194.0998 7.63 143 195.1025 16.00 301 196.1000 4.40 83 197.1170 8.39 158 198.1063 1.84 35 199.1095 2.92 55 200.0748 2.56 48 201.1192 3.10 58 202.0808 15.65 294 203.0933 14.26 268 204.1029 5.32 100 205.1060 13.14 247 206.1208 8.41 158 207.1281 15.65 294 208.1357 5.63 106 209.1358 10.17 191 210.1418 2.49 47 211.1381 4.64 87 212.1324 1.31 25 213.1034 4.75 89 214.1074 1.60 30 215.0971 16.14 303 216.1130 7.57 142 217.1101 13.56 255 218.1244 5.96 112 219.1301 12.96 244 220.1326 5.56 105 221.1388 9.99 188 222.1340 3.24 61 223.1488 5.95 112 224.1231 1.95 37 225.1328 2.78 52 226.1032 4.85 91 227.1112 4.53 85 228.1059 5.67 107 229.1179 11.93 224 230.1324 5.58 105 231.1369 12.86 242 232.1424 6.01 113 233.1504 10.80 203 234.1519 3.46 65 235.1571 6.15 116 236.1512 1.94 36 237.1568 4.20 79 238.1605 1.34 25 239.1270 7.41 139 240.1289 2.51 47 241.1311 6.60 124 242.1415 3.36 63 243.1521 8.40 158 244.1584 4.31 81 245.1684 9.41 177 246.1730 4.11 77 247.1721 8.41 158 248.1797 2.53 48 249.1853 5.08 96 250.1525 1.63 31 251.1870 2.48 47 252.1490 3.64 68 253.1487 4.93 93 254.1600 2.17 41 255.1567 5.61 105 256.1685 3.46 65 257.1714 6.84 129 258.1801 3.20 60 259.1754 6.24 117 260.1710 2.38 45 261.1843 6.23 117 262.1866 1.54 29 263.1857 4.35 82 264.2112 1.28 24 265.1629 3.66 69 266.1478 2.46 46 267.1704 4.94 93 268.1751 2.13 40 269.1606 5.46 103 270.1508 2.24 42 271.1583 4.68 88 272.1649 1.78 33 273.1728 3.92 74 274.1557 1.64 31 275.1937 2.98 56 276.1667 1.65 31 277.1697 2.89 54 278.1431 1.02 19 279.1658 2.79 52 280.1658 1.85 35 281.1592 4.07 77 282.1699 2.10 39 283.1579 4.06 76 284.1598 1.64 31 285.1618 3.83 72 286.1629 1.22 23 287.1801 2.75 52 288.1849 0.86 16 289.1739 1.96 37 290.1642 1.05 20 291.1718 1.49 28 292.1339 0.87 16 293.1681 2.33 44 294.1877 1.31 25 295.1947 2.36 44 296.1631 1.24 23 297.1625 3.17 60 298.1769 1.41 27 299.1872 3.09 58 300.1976 1.04 20 301.2024 1.78 33 302.1845 0.77 14 303.1976 1.29 24 304.1812 0.60 11 304.4865 0.12 2 305.1934 1.28 24 306.1704 0.73 14 307.1795 1.67 31 308.2025 0.73 14 309.1753 1.44 27 310.1871 0.77 14 311.2003 1.83 34 312.1895 1.10 21 313.1995 2.49 47 314.2439 0.71 13 315.2187 1.73 33 316.1924 0.64 12 317.2109 1.91 36 317.6612 0.16 3 318.1917 0.42 8 319.2289 1.08 20 320.2214 0.45 8 321.1900 0.71 13 322.1783 0.62 12 323.2188 1.84 35 324.2226 0.76 14 325.1933 1.47 28 326.1962 0.66 12 327.2267 1.57 30 327.6475 0.16 3 328.2563 0.58 11 329.2068 1.69 32 330.2492 0.98 18 331.2240 1.52 29 332.2357 0.62 12 333.2349 1.63 31 334.2146 0.61 11 335.2260 1.17 22 336.2321 0.27 5 337.2350 0.65 12 338.2527 1.64 31 339.2191 0.90 17 340.2108 0.48 9 341.2197 1.07 20 341.6600 0.10 2 342.2621 0.44 8 343.2460 0.91 17 343.5568 0.16 3 344.2427 0.57 11 344.5363 0.16 3 345.2372 1.07 20 345.6800 0.13 2 346.2467 0.65 12 347.2368 0.86 16 348.2741 0.83 16 348.7950 0.11 2 349.2483 0.42 8 349.7854 0.08 2 350.2296 0.43 8 350.5131 0.11 2 351.2580 1.50 28 351.7297 0.13 2 352.2234 0.21 4 352.5964 0.12 2 353.2129 0.67 13 354.2382 0.45 8 355.2636 0.91 17 356.2259 0.54 10 357.2491 0.65 12 358.2519 0.46 9 359.2570 1.02 19 360.2380 0.65 12 360.5184 0.17 3 361.1916 0.43 8 361.7983 0.11 2 362.3694 0.24 5 362.6842 0.09 2 363.2012 0.30 6 363.5887 0.09 2 364.2273 0.28 5 364.4910 0.10 2 365.1572 0.24 5 365.6996 0.06 1 366.2718 0.21 4 367.2454 0.63 12 367.8039 0.10 2 368.3212 0.31 6 369.2858 0.65 12 369.6781 0.17 3 370.2586 0.51 10 371.2589 2.81 53 372.2468 0.92 17 373.2324 0.73 14 374.2766 0.55 10 374.5842 0.14 3 375.3049 0.29 5 375.5482 0.15 3 376.2518 0.15 3 377.0656 0.15 3 378.4153 0.20 4 379.2351 0.35 7 379.6215 0.15 3 380.2144 0.22 4 381.2545 0.77 14 382.1950 0.37 7 383.2744 0.72 14 384.2643 0.50 9 384.6027 0.22 4 385.2532 1.21 23 386.2674 1.38 26 386.7011 0.25 5 387.2885 1.28 24 388.2352 0.69 13 391.7322 0.74 14 393.8306 0.81 15 395.1084 0.77 14 397.1591 8.29 156 398.1720 0.38 7 399.2423 1.62 30 400.2852 1.96 37 401.2546 3.53 66 402.2747 1.11 21 403.0822 0.22 4 403.4154 0.08 2 406.7808 0.47 9 412.2757 17.48 329 413.2777 3.06 58 415.2741 53.13 999 416.2660 0.56 11 416.7723 0.07 1 417.3545 0.06 1 417.8241 0.04 1 418.0859 0.04 1 430.2140 99.97 999 433.4246 1.47 28 434.1522 0.80 15 434.9658 0.42 8 //