MassBank Record: CA000019



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

ACCESSION: CA000019
RECORD_TITLE: Capsanthone; 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, Yasuhiro Fujiwara,  Keiji Hashimoto and Naoshige Akimoto, Capsanthone 3, 6-epoxide, a new carotenoid from the Fruits of the Red Paprika Capsicum annuum L. J. Agric. Food Chem., 49, 3965-3968 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000019.jpg

CH$NAME: Capsanthone CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O3 CH$EXACT_MASS: 582.40730 CH$SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)C)C)=O CH$IUPAC: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1 CH$LINK: CAS 28368-01-6 CH$LINK: NIKKAJI J900.962K
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$FOCUSED_ION: BASE_PEAK 83.0171 MS$FOCUSED_ION: PRECURSOR_M/Z 582.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0171). set 999 for peak(m/z=582.3096,rel=3295).
PK$SPLASH: splash10-001i-3920030000-d0dd07e2ab48e97acb7f PK$NUM_PEAK: 717 PK$PEAK: m/z int. rel.int. 0.0595 0.02 1 0.4575 0.02 1 1.0042 0.01 0 3.4080 0.01 0 10.2075 0.02 1 11.9939 0.01 0 13.9826 0.04 1 15.0000 0.09 3 19.9055 0.01 0 22.9829 0.02 1 24.0177 0.01 0 24.9802 0.01 0 25.9931 0.19 6 26.2694 0.01 0 26.9984 1.09 36 28.0035 0.11 4 29.0016 0.95 31 29.9890 0.02 1 30.5566 0.01 0 30.9783 0.10 3 32.3713 0.01 0 33.0374 0.01 0 36.9666 0.19 6 37.9774 0.48 16 38.9909 3.02 100 39.4987 0.01 0 39.9979 0.41 14 40.4178 0.01 0 41.0000 6.99 230 41.6625 0.01 0 42.0011 0.22 7 42.3582 0.01 0 42.9912 4.19 138 44.0064 0.07 2 44.9808 0.18 6 48.0003 0.02 1 48.9836 0.07 2 49.4780 0.01 0 49.9774 1.06 35 50.9783 2.14 71 51.9863 0.78 26 52.9940 3.48 115 53.6690 0.01 0 53.9967 0.13 4 54.3986 0.01 0 55.0048 10.18 336 56.0182 0.47 15 57.0187 2.51 83 57.4027 0.02 1 57.9939 0.02 1 59.0004 0.47 15 60.9859 0.09 3 61.9808 0.75 25 62.2931 0.03 1 62.9855 1.80 59 63.6081 0.03 1 64.0006 0.50 16 64.4172 0.01 0 64.9913 3.04 100 65.9947 0.66 22 66.3660 0.01 0 66.9984 4.19 138 67.4213 0.02 1 67.9845 0.16 5 68.3774 0.01 0 68.9932 8.79 290 69.4218 0.05 2 70.0145 0.11 4 70.9912 0.96 32 71.6166 0.01 0 72.0019 0.02 1 72.9636 0.05 2 73.3379 0.01 0 73.9772 0.56 18 74.9826 0.66 22 75.4123 0.07 2 75.9770 0.52 17 76.9901 9.33 308 77.9946 1.86 61 78.9970 6.92 228 79.9879 0.78 26 81.0040 6.11 201 82.0138 0.39 13 82.4749 0.02 1 83.0171 30.31 999 84.0166 0.36 12 84.4299 0.01 0 85.0016 2.44 80 85.9757 0.28 9 86.9750 0.35 12 87.9593 0.12 4 88.2122 0.06 2 88.9957 1.21 40 89.3485 0.12 4 89.9890 0.53 17 91.0089 18.14 598 92.0150 1.50 49 93.0153 9.20 303 93.5096 0.05 2 94.0111 0.56 18 95.0209 5.39 178 95.4504 0.08 3 96.0028 0.29 10 97.0305 1.90 63 97.4768 0.04 1 97.9837 0.20 7 99.0170 0.26 9 99.9974 0.06 2 100.9812 0.28 9 101.9999 1.02 34 103.0110 3.64 120 103.5276 0.06 2 104.0184 1.62 53 105.0194 18.66 615 106.0320 2.06 68 107.0297 7.23 238 107.5158 0.03 1 108.0200 0.87 29 108.3647 0.05 2 109.0352 4.37 144 109.9810 0.28 9 111.0038 1.07 35 111.9863 0.14 5 112.9942 0.35 12 113.2534 0.08 3 113.9784 0.39 13 114.9994 11.32 373 115.9966 3.87 128 117.0010 9.20 303 118.0139 2.01 66 119.0043 19.02 627 119.5008 0.10 3 120.0132 1.73 57 121.0022 8.15 269 121.4774 0.05 2 121.9927 1.38 45 122.9901 2.68 88 123.4922 0.02 1 123.9876 0.23 8 125.0006 7.68 253 125.9864 0.67 22 126.9879 3.61 119 127.9806 11.82 390 128.9845 12.94 426 129.9841 4.60 152 130.9834 12.36 407 131.9839 2.32 76 132.9900 8.68 286 133.9713 0.87 29 134.9855 6.78 223 135.9287 0.43 14 136.3759 0.06 2 136.9741 1.31 43 137.8771 0.23 8 138.9727 1.95 64 139.9838 0.73 24 140.9742 9.69 319 141.9802 9.05 298 142.9888 14.13 466 143.9940 4.95 163 144.9958 16.87 556 146.0031 1.87 62 146.9997 4.93 162 147.9899 0.73 24 148.4678 0.05 2 149.0031 2.54 84 149.5093 0.04 1 150.0275 0.50 16 151.0177 1.76 58 151.9984 4.83 159 152.9992 6.57 217 154.0024 2.96 98 155.0154 9.01 297 156.0233 6.29 207 157.0262 12.78 421 158.0315 3.43 113 159.0214 15.05 496 160.0328 1.31 43 161.0406 3.10 102 162.0256 0.35 12 163.0558 1.13 37 164.0439 0.89 29 165.0267 9.20 303 166.0371 3.30 109 167.0483 6.83 225 168.0558 2.85 94 169.0678 9.21 304 170.0615 3.49 115 171.0619 6.99 230 172.0690 1.80 59 173.0634 4.47 147 174.0689 0.74 24 175.0886 2.51 83 176.0403 1.08 36 177.0614 1.51 50 178.0293 5.05 166 179.0368 6.99 230 180.0375 3.06 101 181.0464 7.61 251 182.0499 3.05 101 183.0555 8.02 264 184.0573 2.19 72 185.0477 4.06 134 186.0463 0.99 33 187.0470 2.14 71 188.0016 0.36 12 189.0411 3.11 103 190.0300 1.04 34 191.0391 3.74 123 192.0322 2.82 93 193.0380 5.72 189 194.0473 3.29 108 195.0406 7.04 232 196.0451 2.76 91 197.0501 6.22 205 198.0602 1.15 38 199.0496 2.54 84 200.1018 0.80 26 201.0650 1.33 44 202.0241 2.22 73 203.0324 2.67 88 204.0275 1.01 33 204.3876 0.19 6 205.0443 2.97 98 206.0404 2.12 70 207.0599 4.96 163 208.0463 1.93 64 209.0667 5.31 175 210.0603 1.54 51 211.0786 3.11 103 212.0746 0.89 29 213.0787 1.89 62 214.0085 0.44 15 215.0624 2.52 83 216.0480 1.27 42 217.0876 3.06 101 218.0848 1.01 33 219.0825 4.19 138 220.0821 1.40 46 221.0990 3.98 131 222.0980 1.41 46 223.0990 2.82 93 224.1096 0.78 26 225.1037 1.76 58 226.0936 0.75 25 227.0916 1.03 34 228.1116 1.06 35 229.0628 1.84 61 230.1189 0.83 27 231.0950 2.15 71 232.1260 1.16 38 233.1313 2.40 79 234.0940 0.91 30 235.1232 2.56 84 236.1327 0.62 20 237.1119 1.64 54 238.1299 0.41 14 239.1083 1.59 52 240.1255 0.67 22 241.1292 1.08 36 242.0856 0.47 15 243.1131 1.48 49 244.0994 0.76 25 245.1308 1.91 63 245.5625 0.17 6 246.1208 0.80 26 247.1313 2.17 72 248.1221 0.63 21 249.1255 1.72 57 250.1509 0.48 16 251.1473 1.22 40 252.1131 0.61 20 253.1303 1.00 33 254.0828 0.47 15 254.6520 0.08 3 255.1423 1.10 36 256.0815 0.46 15 257.1402 1.27 42 258.1465 0.76 25 259.1252 1.25 41 260.1089 0.57 19 261.1316 1.28 42 262.1422 0.50 16 263.1376 1.24 41 264.1752 0.29 10 265.1355 0.92 30 266.1101 0.35 12 267.1393 0.88 29 268.1455 0.36 12 269.1380 1.06 35 270.1417 0.43 14 271.1425 0.98 32 272.1763 0.44 15 273.1263 0.77 25 274.0969 0.36 12 275.1533 0.89 29 276.0973 0.48 16 277.1657 0.68 22 278.1755 0.30 10 279.1607 0.70 23 279.7342 0.05 2 280.1554 0.44 15 280.5938 0.06 2 281.1877 0.60 20 282.1410 0.61 20 283.1676 1.12 37 284.1774 0.37 12 284.4980 0.11 4 285.1828 0.91 30 286.1852 0.23 8 287.1304 0.52 17 288.1349 0.27 9 289.1771 0.76 25 290.1884 0.26 9 291.1231 0.52 17 292.1835 0.25 8 293.1430 0.46 15 294.1369 0.18 6 295.1732 0.65 21 295.5394 0.09 3 296.1535 0.23 8 297.1747 0.64 21 297.6580 0.05 2 298.1602 0.18 6 299.1521 0.59 19 300.0928 0.17 6 301.1929 0.44 15 301.5830 0.08 3 302.1418 0.17 6 302.4805 0.05 2 303.1268 0.29 10 303.5015 0.06 2 304.2370 0.15 5 305.1974 0.45 15 306.0956 0.11 4 307.1721 0.40 13 307.5769 0.04 1 308.1926 0.19 6 309.1523 0.33 11 310.1826 0.30 10 311.1318 0.33 11 311.6604 0.02 1 312.2642 0.11 4 313.1339 0.28 9 313.5908 0.02 1 314.1807 0.23 8 315.1322 0.30 10 316.1919 0.19 6 317.2189 0.34 11 318.0990 0.15 5 319.1671 0.34 11 320.2386 0.12 4 321.1443 0.23 8 321.5204 0.07 2 322.1582 0.21 7 323.1174 0.27 9 324.1035 0.15 5 325.2058 0.24 8 326.1907 0.15 5 326.6675 0.03 1 327.2103 0.27 9 328.1328 0.10 3 329.2029 0.15 5 330.2152 0.06 2 331.1963 0.15 5 332.1870 0.10 3 333.1794 0.41 14 333.6788 0.02 1 334.2426 0.11 4 335.2136 0.31 10 335.6855 0.03 1 336.1858 0.20 7 337.2538 0.37 12 337.7934 0.05 2 338.2185 0.10 3 339.2038 0.18 6 340.1783 0.07 2 341.2125 0.35 12 341.6017 0.05 2 342.3191 0.11 4 343.2108 0.14 5 344.1687 0.09 3 345.3371 0.19 6 346.2245 0.13 4 346.5497 0.04 1 347.2111 0.21 7 348.1931 0.36 12 349.2256 0.44 15 350.2063 0.26 9 351.2029 0.22 7 352.2232 0.21 7 353.1887 0.25 8 353.6180 0.02 1 354.0741 0.06 2 354.6340 0.03 1 355.2255 0.25 8 356.3456 0.13 4 356.8081 0.04 1 357.2613 0.13 4 357.5540 0.05 2 358.2180 0.08 3 359.2757 0.33 11 360.2878 0.13 4 361.2986 0.27 9 362.1876 0.20 7 363.2553 0.44 15 364.2462 0.09 3 365.2466 0.13 4 366.1702 0.05 2 366.6186 0.04 1 367.2244 0.18 6 368.0018 0.03 1 368.3511 0.08 3 369.1680 0.10 3 370.1518 0.05 2 370.9075 0.03 1 371.3436 0.06 2 372.1057 0.01 0 372.7734 0.05 2 373.2773 0.18 6 373.6852 0.05 2 374.2916 0.14 5 374.6539 0.02 1 375.2572 0.46 15 376.2448 0.34 11 377.2318 0.19 6 377.5954 0.03 1 378.2566 0.36 12 379.2312 0.36 12 380.2154 0.03 1 380.5618 0.02 1 381.2926 0.19 6 381.6989 0.01 0 382.2612 0.09 3 382.6235 0.04 1 383.2883 0.11 4 384.2872 0.06 2 385.2499 0.15 5 385.6407 0.06 2 386.3042 0.04 1 386.6241 0.02 1 387.2876 0.13 4 388.2539 0.13 4 388.6795 0.02 1 389.2833 0.23 8 390.2025 0.13 4 390.7228 0.05 2 391.2968 0.10 3 391.5980 0.03 1 391.9592 0.07 2 392.2194 0.04 1 393.0569 0.07 2 393.4023 0.06 2 393.8645 0.04 1 394.1973 0.04 1 395.2290 0.14 5 396.1520 0.07 2 396.4944 0.03 1 396.8605 0.01 0 397.2613 0.14 5 398.2035 0.07 2 398.7417 0.03 1 399.3178 0.30 10 400.2207 0.12 4 401.3589 0.19 6 402.2747 0.17 6 403.2979 0.14 5 404.3465 0.07 2 405.2989 0.13 4 405.7711 0.04 1 406.4014 0.10 3 407.4283 0.06 2 408.0855 0.05 2 408.6139 0.01 0 409.3170 0.06 2 409.5897 0.03 1 409.9870 0.05 2 410.4095 0.03 1 411.2468 0.25 8 412.0809 0.08 3 412.4357 0.02 1 413.3015 0.30 10 414.3283 0.30 10 415.1880 0.16 5 416.2638 0.18 6 416.6299 0.06 2 417.3256 0.22 7 417.6223 0.06 2 418.3844 0.07 2 418.8957 0.03 1 419.3612 0.05 2 420.3207 0.06 2 420.8558 0.03 1 421.2520 0.03 1 421.9402 0.03 1 422.3316 0.05 2 422.6490 0.03 1 423.1478 0.06 2 423.9120 0.04 1 424.3493 0.06 2 424.9004 0.02 1 425.2760 0.04 1 425.5836 0.02 1 426.2667 0.10 3 427.3190 0.29 10 428.2673 0.90 30 429.2252 1.52 50 430.2952 0.23 8 431.1585 0.13 4 431.8214 0.06 2 432.5207 0.09 3 433.4916 0.07 2 433.9479 0.03 1 434.2447 0.03 1 434.8036 0.06 2 435.2615 0.06 2 435.8931 0.03 1 436.3463 0.05 2 436.6890 0.04 1 437.0664 0.06 2 437.4707 0.06 2 437.7140 0.04 1 438.3173 0.14 5 438.5352 0.08 3 438.9412 0.05 2 439.3550 0.20 7 439.6789 0.09 3 440.1954 0.09 3 440.5145 0.02 1 441.2807 0.24 8 442.2050 0.23 8 442.4862 0.07 2 443.3426 0.11 4 444.2181 0.21 7 444.7364 0.05 2 444.9640 0.02 1 445.3133 0.06 2 445.5471 0.03 1 446.1778 0.04 1 447.0882 0.07 2 447.6920 0.07 2 447.9023 0.02 1 448.3086 0.09 3 448.6010 0.05 2 448.7828 0.02 1 449.7504 0.08 3 450.4682 0.08 3 450.9078 0.06 2 451.7237 0.14 5 452.3388 0.07 2 452.6931 0.07 2 453.0869 0.10 3 455.1208 0.84 28 456.2266 0.41 14 457.3039 2.54 84 458.2832 0.16 5 459.4430 0.20 7 460.1962 0.21 7 460.6985 0.13 4 461.4043 0.12 4 462.0390 0.13 4 462.6865 0.10 3 463.3687 0.12 4 464.1536 0.08 3 464.6668 0.08 3 465.3586 0.11 4 466.1200 0.12 4 466.6397 0.12 4 467.7660 0.19 6 468.3790 0.13 4 469.1500 0.16 5 470.4077 0.25 8 470.7395 0.21 7 471.2973 0.20 7 472.2644 0.41 14 472.7859 0.18 6 474.1167 0.16 5 474.7916 0.11 4 475.3685 0.35 12 476.1905 0.18 6 477.3809 0.07 2 477.6433 0.03 1 477.9421 0.02 1 478.3864 0.03 1 479.3319 0.11 4 479.6355 0.06 2 480.3312 0.09 3 481.0871 0.10 3 481.3923 0.06 2 482.3143 0.12 4 483.3360 0.28 9 484.2154 0.07 2 485.3654 0.08 3 485.7086 0.07 2 486.2038 0.07 2 487.2100 0.08 3 488.1844 0.12 4 489.2373 0.18 6 490.3125 3.44 113 491.0098 0.11 4 491.5411 0.10 3 491.9838 0.04 1 492.4930 0.05 2 493.2062 0.04 1 493.6712 0.04 1 493.9258 0.04 1 494.2690 0.02 1 494.8716 0.03 1 495.3192 0.04 1 496.2224 0.09 3 497.3344 0.16 5 498.3311 0.79 26 499.3800 0.04 1 499.9037 0.03 1 500.4115 0.05 2 501.2786 0.07 2 502.3056 0.32 11 503.3310 0.50 16 503.7267 0.06 2 504.2964 0.03 1 505.2824 0.06 2 505.9392 0.02 1 506.3998 0.01 0 507.3797 0.05 2 507.6772 0.02 1 508.2756 0.06 2 509.3062 0.08 3 509.8334 0.04 1 510.2767 0.05 2 511.3423 0.07 2 511.9186 0.01 0 512.3445 0.06 2 512.8116 0.03 1 513.1901 0.01 0 513.5971 0.03 1 513.9645 0.05 2 514.2321 0.06 2 514.8175 0.02 1 516.0004 0.04 1 516.3748 0.04 1 517.0982 0.02 1 517.4536 0.04 1 518.2292 0.02 1 519.1454 0.02 1 519.4187 0.07 2 520.3934 0.02 1 520.8168 0.02 1 521.2892 0.04 1 521.5104 0.01 0 522.3415 0.05 2 522.6148 0.01 0 523.3922 0.06 2 524.4020 0.12 4 524.6927 0.04 1 525.4670 0.08 3 526.3062 0.18 6 527.2039 0.04 1 527.4600 0.04 1 528.1902 0.01 0 528.7276 0.03 1 528.9868 0.02 1 529.5985 0.03 1 529.9463 0.02 1 530.1960 0.01 0 530.6813 0.05 2 531.5255 0.02 1 532.5057 0.01 0 533.4369 0.04 1 534.4978 0.07 2 535.1841 0.04 1 536.0711 0.06 2 536.4285 0.05 2 536.7985 0.02 1 537.4421 0.11 4 538.2360 0.12 4 538.6488 0.11 4 539.4238 0.35 12 540.3142 0.12 4 541.2000 0.09 3 541.8374 0.06 2 542.6616 0.05 2 543.0602 0.04 1 543.5221 0.08 3 544.1201 0.08 3 544.8684 0.07 2 545.1864 0.08 3 545.6594 0.05 2 546.4837 0.13 4 547.2100 0.15 5 547.8444 0.08 3 549.3889 2.11 70 550.5804 0.13 4 551.4461 0.15 5 551.7690 0.09 3 552.4226 0.33 11 553.5052 0.67 22 554.6638 0.41 14 557.1380 0.47 15 559.2090 0.57 19 564.4393 26.86 885 565.4934 1.48 49 566.4607 1.11 37 567.4532 8.82 291 568.4728 0.41 14 569.8970 0.39 13 570.9783 0.41 14 572.5908 0.56 18 582.3096 99.96 999 584.3538 6.11 201 585.3987 2.70 89 586.8043 1.00 33 588.4376 0.47 15 589.3246 0.23 8 590.4252 0.25 8 590.8585 0.14 5 591.5463 0.13 4 592.1362 0.13 4 //