MassBank Record: CA000097



 Pyrrhoxanthinol; FAB-EBEB; MS2; m/z: 570.33; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000097
RECORD_TITLE: Pyrrhoxanthinol; FAB-EBEB; MS2; m/z: 570.33; [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] CA000097.jpg

CH$NAME: Pyrrhoxanthinol CH$COMPOUND_CLASS: N/A CH$FORMULA: C37H46O5 CH$EXACT_MASS: 570.33452 CH$SMILES: C(C12C)C(CC(C)(C)C(C=Cc(c(=O)3)cc(=CC(C)=CC=CC=CC=C(C)C#CC(C4(C)C)=C(C)CC(C4)O)o3)(O2)1)O CH$IUPAC: InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1 CH$LINK: CAS 54369-11-8
AC$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 552.2960 MS$FOCUSED_ION: PRECURSOR_M/Z 570.33 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=552.2960). set 999 for peak(m/z=570.3022,rel=1871).
PK$SPLASH: splash10-0fk9-2961150000-b7c4eae316145ca13b2e PK$NUM_PEAK: 617 PK$PEAK: m/z int. rel.int. 0.0100 0.01 0 5.8425 0.01 0 7.9379 0.02 0 12.9072 0.01 0 14.0053 0.02 0 15.0251 0.10 2 19.0120 0.01 0 21.5955 0.02 0 21.8713 0.01 0 22.9870 0.04 1 25.0277 0.01 0 26.0160 0.13 2 27.0238 0.81 15 28.0266 0.06 1 29.0333 1.03 19 30.0331 0.01 0 31.0146 0.18 3 33.0699 0.01 0 35.1586 0.04 1 35.9748 0.02 0 37.0148 0.14 3 38.0138 0.31 6 39.0267 2.55 48 40.0368 0.32 6 41.0432 5.14 96 42.0313 0.19 4 43.0226 16.98 318 44.0264 0.16 3 45.0331 0.25 5 47.0380 0.02 0 48.6602 0.01 0 49.0020 0.05 1 49.2784 0.01 0 50.0129 0.73 14 51.0232 1.84 34 51.5439 0.05 1 52.0314 0.59 11 53.0398 2.48 46 53.7053 0.04 1 54.0446 0.15 3 55.0501 4.73 89 56.0701 0.22 4 56.3367 0.02 0 57.0699 2.77 52 57.4472 0.04 1 58.0168 0.04 1 59.0539 0.54 10 60.0446 0.01 0 60.9906 0.23 4 62.0126 0.47 9 63.0268 1.95 37 64.0312 0.37 7 64.3179 0.02 0 64.6145 0.02 0 65.0433 2.58 48 66.0451 0.50 9 67.0484 3.54 66 68.0532 0.25 5 69.0508 5.97 112 70.0423 0.32 6 71.0458 2.18 41 72.0918 0.03 1 73.0338 0.06 1 74.0205 0.70 13 74.4419 0.01 0 75.0350 0.86 16 76.0318 0.50 9 77.0403 5.94 111 77.4135 0.09 2 77.6084 0.06 1 78.0456 1.49 28 79.0478 4.72 88 79.6767 0.03 1 80.0566 0.59 11 80.5508 0.01 0 81.0620 3.39 63 81.5916 0.01 0 82.0477 0.29 5 82.4288 0.01 0 83.0662 5.40 101 84.0408 0.09 2 84.3013 0.02 0 85.0698 3.83 72 86.0317 0.36 7 86.5224 0.01 0 87.0455 2.22 42 88.0326 0.28 5 89.0476 1.34 25 90.0574 0.51 10 91.0658 11.66 218 91.4903 0.05 1 92.0738 0.79 15 92.5729 0.02 0 93.0752 4.11 77 94.0888 0.54 10 94.5638 0.05 1 95.0755 4.76 89 95.5216 0.04 1 95.7111 0.02 0 96.0695 0.39 7 97.0733 0.82 15 98.0427 0.51 10 98.6965 0.02 0 99.0493 0.47 9 100.0474 0.15 3 101.0330 0.47 9 102.0534 1.18 22 103.0691 3.11 58 104.0788 1.30 24 105.0851 11.59 217 106.0866 0.76 14 107.0864 4.99 93 108.0747 0.69 13 109.0846 3.10 58 110.0656 0.36 7 110.5979 0.02 0 111.0695 1.02 19 111.4893 0.01 0 112.0096 0.07 1 113.0608 0.57 11 113.5221 0.05 1 114.1056 0.47 9 115.0556 9.66 181 115.5010 0.07 1 116.0607 2.37 44 117.0606 5.11 96 118.0700 1.18 22 118.5996 0.09 2 119.0702 8.02 150 119.5195 0.08 1 120.0650 0.73 14 120.5339 0.02 0 121.0693 5.92 111 121.5808 0.04 1 122.0696 0.96 18 123.0591 2.09 39 123.6195 0.03 1 124.0703 0.21 4 124.3746 0.02 0 125.0665 2.46 46 126.0381 0.92 17 126.6007 0.09 2 127.0559 3.98 74 128.0451 10.80 202 129.0532 9.67 181 130.0625 2.91 54 131.0608 5.77 108 132.0397 1.30 24 133.0569 4.65 87 134.0504 0.82 15 134.5442 0.04 1 135.0479 2.69 50 136.0443 0.72 13 136.5643 0.06 1 137.0473 1.45 27 137.5955 0.03 1 138.0515 0.28 5 138.5505 0.11 2 139.0360 2.60 49 140.0479 0.87 16 141.0470 9.07 170 142.0582 5.46 102 143.0622 8.29 155 144.0658 2.24 42 145.0606 8.01 150 145.5842 0.05 1 146.0760 1.15 22 147.0658 3.58 67 148.0636 0.61 11 148.4686 0.07 1 149.0470 3.12 58 150.0662 1.10 21 151.0724 2.15 40 152.0655 5.99 112 153.0665 6.85 128 154.0782 3.05 57 155.0796 8.98 168 156.0903 3.48 65 157.1005 6.65 124 158.0848 1.96 37 159.0981 3.72 70 160.0840 0.70 13 161.0820 2.28 43 161.4747 0.08 1 162.0949 0.57 11 163.0833 2.73 51 163.5869 0.20 4 164.1091 1.17 22 165.0891 11.65 218 166.0896 4.03 75 167.1207 7.58 142 168.1204 2.79 52 169.1213 7.55 141 170.1231 1.96 37 171.1113 4.79 90 172.1130 1.64 31 173.1013 3.44 64 173.5658 0.07 1 174.0930 0.71 13 175.0983 2.00 37 176.0601 1.55 29 177.0938 2.45 46 178.0868 8.01 150 179.0962 11.05 207 180.0948 3.63 68 181.0955 7.60 142 182.1026 2.61 49 183.1060 5.63 105 183.4892 0.19 4 184.0957 1.28 24 185.0960 3.74 70 186.0870 0.91 17 187.0771 1.85 35 187.5473 0.15 3 188.0836 0.87 16 189.0605 5.68 106 190.0839 2.19 41 191.0807 7.02 131 192.0866 5.13 96 193.0888 8.37 157 194.0916 3.65 68 195.0963 7.05 132 196.1002 2.13 40 197.0960 4.79 90 198.0908 1.11 21 199.0891 2.70 51 200.0619 1.32 25 201.0988 2.73 51 202.0755 6.08 114 203.0802 5.88 110 204.0810 1.94 36 205.0911 5.94 111 206.0944 3.05 57 207.1054 6.17 115 208.1111 3.69 69 209.1043 5.57 104 210.1052 1.18 22 210.4273 0.15 3 211.1095 3.65 68 212.0866 0.66 12 213.0962 2.66 50 214.1323 1.26 24 215.1050 6.27 117 216.1101 2.42 45 217.1113 5.41 101 218.1261 2.81 53 219.1383 6.12 115 220.1321 2.82 53 221.1438 4.56 85 221.5229 0.25 5 222.1355 1.69 32 223.1407 3.43 64 224.0997 0.96 18 225.1437 2.19 41 226.1107 2.13 40 227.1234 2.87 54 228.1103 2.41 45 229.1333 5.59 105 230.1494 2.20 41 231.1439 4.49 84 232.1447 2.36 44 233.1503 5.29 99 234.1635 2.42 45 235.1552 5.19 97 236.1472 1.54 29 237.1601 3.00 56 238.1441 0.91 17 239.1314 3.78 71 240.1454 1.33 25 241.1480 3.21 60 242.1422 1.68 31 243.1396 4.41 83 244.1639 2.10 39 245.1547 4.44 83 246.1678 1.86 35 247.1623 3.84 72 248.1409 0.96 18 249.1580 3.09 58 250.1651 1.61 30 251.1800 2.92 55 252.1599 2.16 40 253.1651 3.14 59 254.1529 1.38 26 255.1569 2.71 51 256.1580 1.28 24 257.1697 3.22 60 257.6160 0.09 2 258.1891 1.37 26 259.1616 3.74 70 260.1713 1.54 29 261.1798 3.57 67 262.1827 1.11 21 263.1609 2.53 47 264.1437 0.66 12 265.1593 2.35 44 266.1515 1.51 28 267.1780 2.71 51 268.1856 1.21 23 269.1743 2.64 49 270.2017 1.07 20 271.1835 2.87 54 272.1936 1.15 22 273.1925 2.44 46 274.1925 0.79 15 275.1958 2.53 47 276.1698 1.34 25 277.2002 2.52 47 278.2072 0.82 15 279.1982 1.99 37 280.1598 1.05 20 281.1883 2.18 41 282.2141 0.90 17 283.2002 2.24 42 284.1702 0.97 18 285.2086 2.78 52 286.2117 1.06 20 287.1898 2.07 39 288.1845 0.97 18 289.2171 2.00 37 290.2151 0.64 12 291.2029 1.59 30 292.1851 0.84 16 293.2045 2.52 47 294.1901 0.93 17 295.1862 1.84 34 296.1767 0.78 15 297.1985 1.72 32 298.1939 0.85 16 299.1998 2.04 38 300.1749 0.77 14 300.5548 0.13 2 301.2302 2.64 49 302.1893 1.59 30 303.1888 2.55 48 304.1898 0.57 11 304.5374 0.18 3 305.1971 1.56 29 306.1942 0.77 14 307.2093 1.83 34 308.1785 0.83 16 309.2000 1.54 29 310.1428 0.57 11 311.1884 1.70 32 312.1689 0.64 12 313.1733 1.59 30 314.1973 0.72 13 315.1783 1.44 27 316.2488 0.52 10 317.1929 1.26 24 318.1715 0.57 11 319.2248 3.66 69 320.2186 0.83 16 321.1963 3.93 74 322.1682 0.61 11 323.1998 1.15 22 324.1571 0.45 8 325.1832 1.67 31 326.1946 0.53 10 327.1837 1.34 25 328.2104 0.39 7 329.1805 0.95 18 330.1971 0.35 7 331.1600 0.66 12 331.5572 0.07 1 332.2152 0.78 15 332.6593 0.14 3 333.2301 1.27 24 334.2318 0.38 7 335.2263 2.28 43 336.2239 1.00 19 337.2171 0.98 18 338.2628 0.38 7 339.2191 1.18 22 340.2308 0.39 7 341.1978 0.92 17 342.1382 0.39 7 342.6263 0.10 2 343.2145 0.82 15 344.1283 0.15 3 345.1422 0.62 12 346.2564 0.37 7 347.2050 0.62 12 348.2314 0.29 5 348.6035 0.10 2 349.2550 0.89 17 350.1681 0.42 8 351.2114 0.87 16 352.2205 0.47 9 353.2223 1.14 21 354.1509 0.21 4 355.2053 0.97 18 356.1522 0.21 4 357.2458 0.64 12 358.2543 0.44 8 359.2178 0.51 10 360.1810 0.23 4 360.6447 0.04 1 361.2267 0.49 9 362.2186 0.26 5 362.6286 0.09 2 363.2256 0.70 13 364.2224 0.22 4 365.2042 0.71 13 366.2132 0.36 7 367.2208 0.81 15 368.1491 0.32 6 369.2304 0.94 18 370.2414 0.24 4 371.2480 0.66 12 372.2638 0.27 5 373.2375 0.66 12 374.2596 0.18 3 374.6577 0.04 1 375.2758 0.33 6 376.2098 0.15 3 376.5017 0.05 1 377.2518 0.57 11 378.3088 0.16 3 378.6801 0.07 1 379.2657 0.64 12 380.2316 0.22 4 381.2321 0.60 11 382.1683 0.19 4 383.2350 0.78 15 384.2524 0.25 5 385.2519 0.67 13 386.2305 0.23 4 386.7761 0.03 1 387.2917 0.66 12 387.6350 0.11 2 388.2391 0.24 4 389.2811 0.66 12 390.2632 0.29 5 391.2289 0.46 9 392.1828 0.18 3 393.1938 0.41 8 394.1718 0.15 3 395.2310 0.50 9 396.1823 0.16 3 397.2957 0.59 11 397.7115 0.05 1 398.3313 0.20 4 399.2829 0.56 10 400.3037 0.23 4 401.2480 0.42 8 402.2825 0.77 14 403.2496 0.44 8 404.2603 0.46 9 405.2779 0.29 5 405.8368 0.10 2 406.3523 0.11 2 407.2679 0.63 12 408.3021 0.16 3 409.2839 0.77 14 410.2358 0.19 4 411.2538 0.49 9 411.8206 0.12 2 412.2944 0.19 4 413.2542 0.36 7 414.2125 0.30 6 415.2609 0.73 14 416.2734 0.59 11 417.2695 0.70 13 418.2042 0.17 3 418.7293 0.12 2 419.3311 0.18 3 420.2690 0.12 2 420.6186 0.08 1 421.3015 0.28 5 421.6812 0.10 2 422.1294 0.26 5 422.4143 0.11 2 423.3333 0.50 9 424.3724 0.14 3 425.2812 0.81 15 426.3010 0.21 4 427.2729 1.02 19 427.6703 0.13 2 428.3199 0.24 4 429.3579 0.29 5 430.1861 0.16 3 430.5597 0.05 1 431.2859 0.30 6 431.7631 0.08 1 432.3903 0.09 2 433.2112 0.24 4 433.6764 0.12 2 434.2662 0.28 5 435.2884 0.47 9 435.8063 0.06 1 436.2026 0.14 3 436.7340 0.04 1 437.2744 0.43 8 437.7789 0.10 2 438.3254 0.10 2 439.2953 0.53 10 440.3135 0.27 5 441.2806 0.59 11 442.3530 0.23 4 443.2392 0.82 15 444.1765 0.15 3 444.7428 0.05 1 445.3468 0.24 4 445.9868 0.10 2 446.3609 0.18 3 446.6990 0.09 2 447.2940 0.22 4 448.3444 0.25 5 449.3107 0.34 6 450.2229 0.30 6 451.2675 0.43 8 452.3453 0.28 5 453.2638 0.56 10 453.7990 0.08 1 454.2741 0.23 4 454.7658 0.12 2 455.1853 0.32 6 456.2484 0.37 7 456.6046 0.09 2 457.3629 0.29 5 458.3284 0.18 3 461.0243 0.75 14 461.8835 0.28 5 463.1844 0.40 7 464.3427 0.20 4 465.3509 0.43 8 466.2900 0.28 5 467.2533 0.64 12 468.3052 0.78 15 469.3062 0.86 16 470.2787 0.90 17 470.5898 0.16 3 471.2933 0.34 6 472.2719 0.20 4 472.6147 0.07 1 473.2927 0.15 3 474.2039 0.16 3 474.6940 0.08 1 475.3511 0.28 5 476.8098 0.38 7 478.3482 0.81 15 478.7227 0.25 5 479.2958 0.42 8 480.2614 0.36 7 481.3310 0.71 13 481.7342 0.30 6 482.6729 0.19 4 483.3198 0.53 10 484.2883 0.40 7 485.3429 1.02 19 486.3810 0.63 12 487.1894 0.10 2 487.6596 0.10 2 488.3854 0.20 4 489.5215 0.19 4 490.5524 0.11 2 491.3714 0.44 8 492.4942 0.15 3 493.3029 0.41 8 493.7718 0.09 2 495.3292 1.17 22 496.3275 2.74 51 497.2792 0.44 8 497.8235 0.22 4 498.8174 0.16 3 499.4128 0.32 6 500.2730 0.22 4 501.2776 0.30 6 501.9438 0.32 6 502.7906 0.17 3 503.6765 0.12 2 504.2691 0.11 2 505.3642 0.25 5 505.7659 0.18 3 506.4444 0.14 3 507.3952 0.30 6 507.8481 0.11 2 509.1420 0.61 11 510.2705 0.34 6 511.3407 1.42 27 512.3524 0.72 13 513.3145 0.35 7 513.8834 0.11 2 514.3593 0.34 6 514.7121 0.14 3 515.3801 0.15 3 516.1998 0.22 4 517.3439 0.14 3 517.9160 0.15 3 519.2644 0.58 11 519.9942 0.12 2 520.4327 0.13 2 521.2707 0.17 3 522.4932 0.23 4 523.4034 0.63 12 524.3452 0.38 7 525.3831 0.69 13 526.3580 0.82 15 527.2999 0.73 14 528.6566 0.53 10 529.5250 0.54 10 530.9359 0.66 12 531.7774 0.53 10 533.8152 1.05 20 535.1167 0.42 8 537.2210 4.27 80 538.2897 0.29 5 539.8772 0.51 10 541.3641 0.57 11 542.4091 0.47 9 552.2960 53.37 999 553.3866 2.70 51 555.3851 26.14 489 556.4907 0.75 14 570.3022 99.97 999 573.6411 2.25 42 574.8634 1.02 19 //