MassBank Record: CA000015



 Capsanthin; FAB-EBEB; MS2; m/z: 584.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000015
RECORD_TITLE: Capsanthin; FAB-EBEB; MS2; m/z: 584.42; [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] CA000015.jpg

CH$NAME: Capsanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H56O3/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/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 CH$LINK: CAS 465-42-9 CH$LINK: KEGG C08584 CH$LINK: LIPIDBANK VCA0045 CH$LINK: NIKKAJI J5.891B CH$LINK: PUBCHEM 10777
AC$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 109.0779 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0779). set 999 for peak(m/z=584.3538,rel=3607).
PK$SPLASH: splash10-053r-3920020000-59dacb164b4d08d24099 PK$NUM_PEAK: 616 PK$PEAK: m/z int. rel.int. 12.0064 0.01 0 13.0276 0.02 1 14.0293 0.03 1 15.0400 0.18 6 18.9989 0.01 0 25.0092 0.01 0 26.0392 0.27 10 27.0424 1.71 62 28.0442 0.14 5 29.0477 1.98 71 30.0238 0.03 1 31.0373 0.22 8 35.1264 0.01 0 36.0281 0.02 1 36.7081 0.01 0 37.0366 0.13 5 37.5428 0.01 0 38.0278 0.38 14 39.0406 3.30 119 40.0459 0.36 13 40.4576 0.01 0 40.6258 0.01 0 41.0479 7.18 259 42.0533 0.17 6 43.0333 6.83 246 44.0315 0.10 4 45.0257 0.16 6 47.0154 0.02 1 49.0138 0.03 1 49.2928 0.01 0 50.0212 0.64 23 51.0254 1.57 57 52.0214 0.51 18 53.0288 2.90 105 54.0277 0.16 6 55.0354 8.48 306 56.0401 0.16 6 57.0462 3.42 123 57.6598 0.01 0 58.0029 0.03 1 59.0223 0.56 20 59.9904 0.01 0 61.0070 0.11 4 61.5311 0.01 0 62.0203 0.37 13 62.4255 0.01 0 63.0142 1.16 42 63.5313 0.01 0 64.0147 0.33 12 64.4929 0.03 1 65.0231 2.43 88 65.6468 0.01 0 66.0218 0.43 16 67.0283 4.53 163 68.0235 0.14 5 69.0249 6.97 251 70.0250 0.13 5 70.6555 0.01 0 71.0185 2.49 90 72.0435 0.03 1 73.0555 0.05 2 73.5680 0.01 0 74.0272 0.42 15 75.0252 0.52 19 76.0134 0.38 14 77.0204 7.02 253 78.0239 1.59 57 79.0331 6.44 232 80.0256 0.89 32 81.0368 6.94 250 81.6897 0.02 1 82.0285 0.34 12 83.0493 25.85 933 84.0464 0.20 7 84.4631 0.02 1 85.0516 6.32 228 85.6131 0.02 1 86.0474 0.17 6 87.0243 0.28 10 87.6007 0.01 0 88.0171 0.14 5 89.0485 0.85 31 90.0341 0.40 14 91.0490 15.60 563 92.0500 1.50 54 93.0533 9.81 354 94.0658 0.68 25 95.0578 5.90 213 95.5150 0.05 2 96.0340 0.30 11 97.0532 1.48 53 98.0458 0.24 9 99.0336 0.79 29 100.0179 0.05 2 101.0551 0.26 9 102.0515 0.92 33 103.0638 2.77 100 104.0488 1.11 40 105.0607 18.44 665 106.0605 1.81 65 107.0676 8.13 293 108.0485 0.69 25 109.0779 27.69 999 110.0547 0.44 16 111.0527 1.22 44 111.4375 0.04 1 112.0187 0.07 3 113.0536 0.29 10 114.0325 0.27 10 115.0510 9.11 329 116.0471 3.21 116 117.0504 8.44 304 118.0439 1.47 53 119.0488 18.27 659 120.0509 1.74 63 121.0502 7.83 282 122.0295 0.66 24 123.0501 1.71 62 124.0622 0.13 5 125.0499 5.93 214 126.0303 0.47 17 127.0492 5.45 197 128.0351 10.07 363 129.0366 11.39 411 130.0364 4.32 156 131.0419 11.01 397 132.0327 2.10 76 133.0506 8.93 322 134.0554 0.89 32 135.0425 4.87 176 136.0076 0.26 9 137.0270 1.03 37 138.0228 0.14 5 139.0357 1.51 54 140.0527 0.51 18 141.0372 8.28 299 142.0389 7.85 283 143.0460 13.30 480 144.0512 4.18 151 145.0531 15.74 568 146.0515 1.52 55 147.0554 5.08 183 148.0471 0.59 21 149.0662 1.97 71 150.0480 0.38 14 151.0646 1.43 52 152.0718 3.52 127 153.0712 4.96 179 154.0803 2.72 98 155.0726 8.43 304 156.0776 5.35 193 157.0820 12.42 448 158.0932 3.18 115 159.0772 16.28 587 160.1064 0.95 34 161.0965 2.75 99 162.1007 0.34 12 163.1221 1.11 40 164.0878 0.65 23 165.0960 8.16 294 166.1005 2.61 94 167.1028 5.80 209 168.1043 2.32 84 169.1167 7.87 284 170.1222 2.94 106 171.1254 6.43 232 172.1115 1.61 58 173.1207 4.69 169 174.1186 0.48 17 175.1502 2.41 87 176.1196 0.83 30 177.1227 1.22 44 178.0979 4.06 146 179.0963 5.81 210 180.1059 2.55 92 181.0981 6.70 242 182.1075 2.84 102 183.1086 6.79 245 184.1148 1.70 61 185.1066 4.16 150 186.1095 0.69 25 187.1176 2.00 72 188.0751 0.44 16 189.0904 2.43 88 190.0867 0.95 34 191.0957 3.37 122 192.0993 2.66 96 193.0898 5.18 187 194.0870 2.57 93 195.0983 6.81 246 196.1087 2.01 73 197.1121 5.74 207 198.1070 0.96 35 199.1069 2.32 84 200.1028 0.54 19 201.1206 1.22 44 202.0917 1.84 66 203.0953 2.42 87 204.0994 1.11 40 205.0979 2.55 92 206.0818 1.68 61 207.1026 4.57 165 208.1012 1.92 69 209.1093 5.41 195 210.1058 1.25 45 211.1164 2.68 97 212.1169 0.56 20 213.1209 1.12 40 214.1728 0.36 13 215.1104 2.24 81 216.1021 0.92 33 217.1232 2.41 87 218.1403 1.01 36 219.1256 2.62 95 220.1343 1.32 48 221.1359 4.76 172 222.1240 1.17 42 223.1448 2.82 102 224.1446 0.64 23 225.1586 1.69 61 226.1438 0.63 23 227.1571 0.86 31 228.1662 0.77 28 229.1065 1.60 58 230.1472 0.78 28 231.1288 1.66 60 232.1637 0.92 33 233.1559 2.15 78 234.1470 0.74 27 235.1631 2.21 80 236.1595 0.73 26 237.1887 1.89 68 238.1843 0.38 14 239.1680 1.23 44 240.1397 0.38 14 241.1658 0.92 33 242.1413 0.48 17 243.1573 1.40 51 244.1597 0.70 25 245.1594 1.42 51 246.1750 0.71 26 247.1707 1.68 61 248.1792 0.49 18 249.1819 1.61 58 250.1926 0.53 19 251.2006 0.99 36 252.1841 0.53 19 253.1881 0.86 31 254.1614 0.30 11 255.1877 0.96 35 256.2004 0.48 17 257.1878 1.05 38 258.1685 0.58 21 259.1960 1.58 57 260.2099 0.41 15 261.2086 1.40 51 262.2154 0.32 12 263.2054 1.07 39 264.2376 0.21 8 265.2096 0.78 28 266.2051 0.41 15 267.1979 0.70 25 268.2080 0.31 11 269.2090 0.88 32 270.2104 0.41 15 271.2105 0.90 32 272.2000 0.38 14 273.1881 0.80 29 274.2295 0.45 16 275.2147 0.79 29 276.2291 0.31 11 277.2080 0.56 20 278.2198 0.23 8 279.2179 0.42 15 279.6322 0.06 2 280.2397 0.18 6 281.2336 0.48 17 282.2387 0.34 12 283.2269 0.78 28 284.2076 0.41 15 285.1948 0.76 27 286.2009 0.19 7 287.2244 0.72 26 288.2545 0.16 6 289.2379 0.57 21 290.2060 0.25 9 291.2242 0.40 14 292.2567 0.22 8 293.2115 0.40 14 294.1682 0.20 7 295.2467 0.57 21 296.2600 0.32 12 297.2219 0.54 19 298.2388 0.26 9 299.2105 0.68 25 300.1731 0.16 6 301.2125 0.55 20 302.2193 0.23 8 303.1904 0.36 13 304.1898 0.12 4 305.2301 0.25 9 306.2503 0.16 6 307.2082 0.35 13 308.2053 0.16 6 309.2074 0.30 11 310.2143 0.29 10 311.1635 0.38 14 312.1866 0.18 6 313.2145 0.39 14 314.2411 0.15 5 315.2256 0.29 10 316.2667 0.12 4 317.2344 0.29 10 318.2838 0.11 4 319.2470 0.28 10 320.1588 0.09 3 321.2841 0.25 9 322.2919 0.13 5 323.2261 0.20 7 324.2029 0.10 4 324.6081 0.02 1 325.1830 0.30 11 326.2104 0.16 6 327.2301 0.23 8 328.2234 0.10 4 329.2529 0.32 12 330.2245 0.11 4 331.2560 0.11 4 332.2546 0.09 3 333.2613 0.31 11 333.6688 0.04 1 334.2997 0.14 5 335.2935 0.33 12 336.3052 0.16 6 337.2936 0.41 15 338.2947 0.16 6 339.2346 0.20 7 340.3194 0.08 3 341.2424 0.22 8 342.2520 0.07 3 343.2901 0.18 6 343.5119 0.07 3 343.8801 0.03 1 344.3332 0.12 4 345.2646 0.15 5 346.4449 0.11 4 347.3263 0.24 9 348.2362 0.34 12 349.2706 0.38 14 350.2343 0.16 6 351.2910 0.24 9 352.3039 0.18 6 353.2633 0.33 12 354.3143 0.11 4 355.3181 0.16 6 356.3190 0.08 3 357.2916 0.14 5 358.2659 0.12 4 359.2862 0.15 5 359.7451 0.02 1 360.2876 0.15 5 361.3365 0.24 9 362.3018 0.22 8 363.3085 0.28 10 364.3342 0.14 5 365.2624 0.39 14 366.2805 0.14 5 367.2957 0.24 9 368.2463 0.10 4 369.3295 0.12 4 369.6921 0.05 2 370.3056 0.05 2 371.3544 0.10 4 372.1021 0.05 2 372.6573 0.04 1 373.3010 0.23 8 374.2556 0.16 6 375.2971 0.31 11 376.2850 0.32 12 377.2627 0.23 8 378.3016 0.32 12 379.2744 0.20 7 380.3199 0.14 5 381.2882 0.35 13 382.3340 0.06 2 383.3420 0.14 5 384.3881 0.04 1 385.3727 0.11 4 386.2596 0.03 1 387.3960 0.09 3 388.3415 0.08 3 389.1340 0.06 2 389.5350 0.04 1 390.2913 0.04 1 391.2798 0.32 12 392.2732 0.11 4 393.3345 0.09 3 394.3503 0.04 1 395.3930 0.10 4 396.2572 0.03 1 397.3144 0.12 4 398.2832 0.09 3 399.2726 0.15 5 400.2416 0.09 3 401.3119 0.22 8 402.1942 0.09 3 403.2505 0.16 6 404.3369 0.07 3 404.7039 0.01 0 405.3350 0.04 1 406.2271 0.04 1 407.2981 0.09 3 408.1557 0.06 2 409.1850 0.09 3 410.2354 0.04 1 411.2986 0.19 7 412.3967 0.04 1 413.3637 0.32 12 414.2692 0.34 12 415.3613 0.21 8 416.2907 0.13 5 417.3293 0.16 6 418.2621 0.13 5 419.2803 0.22 8 419.6819 0.03 1 420.2417 0.05 2 420.7620 0.02 1 421.0403 0.03 1 421.4563 0.06 2 422.1174 0.05 2 422.5840 0.05 2 423.1313 0.07 3 423.5093 0.04 1 424.3113 0.04 1 424.7163 0.04 1 425.1672 0.08 3 425.4283 0.05 2 426.3578 0.11 4 427.3171 0.23 8 428.2971 0.91 33 429.3261 1.76 63 430.3000 0.14 5 431.2865 0.32 12 432.3127 0.10 4 433.0813 0.03 1 433.5272 0.06 2 434.1140 0.02 1 434.4508 0.02 1 434.7166 0.02 1 435.2543 0.05 2 436.0009 0.03 1 437.0102 0.04 1 437.7838 0.02 1 438.2299 0.06 2 439.3660 0.18 6 440.2838 0.15 5 441.3725 0.13 5 442.2414 0.11 4 443.3367 0.24 9 444.3007 0.24 9 445.2743 0.10 4 446.3493 0.07 3 446.5647 0.03 1 447.2709 0.09 3 448.2954 0.05 2 449.1173 0.04 1 449.9044 0.04 1 450.3622 0.02 1 451.2111 0.05 2 452.5623 0.11 4 453.1437 0.07 3 453.8709 0.08 3 455.2827 0.15 5 457.1922 3.46 125 458.0511 0.34 12 458.6534 0.15 5 459.8533 0.07 3 460.4478 0.11 4 461.2382 0.08 3 462.4315 0.12 4 463.5569 0.12 4 464.3182 0.07 3 465.1636 0.08 3 466.1087 0.05 2 467.2296 0.05 2 468.0989 0.07 3 468.6072 0.12 4 469.1789 0.13 5 470.4584 0.15 5 471.2931 0.11 4 472.3083 0.41 15 472.9514 0.12 4 474.2092 0.20 7 475.8125 0.08 3 477.3320 0.23 8 478.3097 0.17 6 479.2162 0.08 3 479.7360 0.03 1 480.0577 0.02 1 480.3525 0.03 1 481.0990 0.06 2 481.6680 0.01 0 482.2751 0.02 1 482.6587 0.03 1 483.4624 0.10 4 484.2773 0.14 5 485.4172 0.05 2 486.0752 0.06 2 486.3765 0.08 3 486.6016 0.02 1 487.0313 0.04 1 487.3945 0.06 2 488.2302 0.05 2 488.9687 0.02 1 489.5274 0.07 3 490.3949 0.13 5 492.3343 5.31 192 493.3112 0.11 4 493.8859 0.06 2 494.2723 0.04 1 495.2335 0.04 1 496.4006 0.07 3 497.2131 0.06 2 498.3043 0.53 19 499.3640 0.23 8 500.2051 0.08 3 500.4253 0.04 1 501.2111 0.04 1 501.4186 0.02 1 502.4008 0.03 1 503.3673 0.05 2 504.3449 0.50 18 505.3432 0.42 15 505.9771 0.02 1 506.6411 0.02 1 507.4446 0.02 1 508.2164 0.03 1 509.3893 0.04 1 509.6128 0.02 1 510.3419 0.07 3 511.2106 0.06 2 511.5657 0.05 2 512.4139 0.17 6 512.9814 0.02 1 513.3920 0.06 2 514.3417 0.02 1 514.9189 0.01 0 515.2217 0.02 1 515.6539 0.01 0 516.2109 0.02 1 516.5306 0.02 1 517.2158 0.02 1 517.9422 0.02 1 518.4138 0.01 0 519.3428 0.02 1 519.5612 0.01 0 520.1595 0.02 1 520.6597 0.01 0 521.4005 0.01 0 522.1872 0.03 1 523.1782 0.04 1 524.4083 0.06 2 525.3107 0.06 2 526.3209 0.11 4 527.2946 0.10 4 528.2051 0.09 3 528.5298 0.04 1 529.4546 0.04 1 530.1594 0.01 0 530.6994 0.01 0 532.1423 0.02 1 532.7331 0.01 0 533.5140 0.01 0 534.1397 0.01 0 535.0886 0.01 0 535.5099 0.03 1 535.8379 0.01 0 536.2640 0.03 1 537.1924 0.06 2 537.5268 0.03 1 538.0972 0.04 1 539.2950 0.10 4 540.3741 0.11 4 541.3186 0.32 12 542.2695 0.04 1 542.9921 0.08 3 543.3884 0.08 3 543.9954 0.09 3 544.6373 0.03 1 545.3506 0.06 2 545.8879 0.06 2 546.2969 0.05 2 546.7217 0.05 2 547.2068 0.03 1 547.5159 0.02 1 548.3909 0.07 3 549.0600 0.06 2 549.5530 0.03 1 550.1920 0.08 3 551.4588 0.30 11 551.9868 0.07 3 552.3674 0.04 1 553.5709 0.08 3 554.4098 0.16 6 555.3582 0.40 14 556.3748 0.12 4 566.4238 7.31 264 567.3616 0.79 29 568.2266 0.64 23 569.3800 3.00 108 584.3538 99.97 999 586.5120 8.28 299 587.5104 3.65 132 588.5834 1.86 67 589.8810 0.83 30 591.5903 0.43 16 //