MassBank Record: CA000020



 Capsanthone-3,6-epoxide; FAB-EBEB; MS2; m/z: 598.40; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000020
RECORD_TITLE: Capsanthone-3,6-epoxide; FAB-EBEB; MS2; m/z: 598.40; [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.  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] CA000020.jpg

CH$NAME: Capsanthone-3,6-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O4 CH$EXACT_MASS: 598.40221 CH$SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)C)C)=O CH$IUPAC: InChI=1S/C40H54O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,34,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,38-,39+,40+/m0/s1 CH$LINK: NIKKAJI J1.581.157I
AC$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 83.0759 MS$FOCUSED_ION: PRECURSOR_M/Z 598.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0759). set 999 for peak(m/z=598.5135,rel=7057).
PK$SPLASH: splash10-0002-3930050000-b34c5111f8a0858d7f3f PK$NUM_PEAK: 736 PK$PEAK: m/z int. rel.int. 0.1358 0.02 1 15.0232 0.05 4 19.8620 0.04 3 22.9814 0.03 2 26.0001 0.03 2 27.0196 0.35 25 28.0326 0.05 4 29.0301 0.33 23 30.9995 0.03 2 36.9938 0.03 2 38.0181 0.11 8 38.5017 0.01 1 39.0217 1.05 74 39.4975 0.01 1 40.0187 0.15 11 41.0401 2.81 198 42.0310 0.19 13 43.0196 10.41 735 44.0066 0.04 3 45.0435 0.09 6 49.0499 0.01 1 50.0054 0.28 20 51.0286 0.69 49 52.0354 0.22 16 53.0375 1.21 85 54.0415 0.09 6 55.0510 4.80 339 55.7265 0.01 1 56.0598 0.30 21 57.0629 0.58 41 58.0285 0.11 8 59.0572 0.18 13 60.0480 0.01 1 61.0261 0.04 3 62.0143 0.16 11 63.0331 0.43 30 63.9940 0.11 8 64.5872 0.01 1 65.0440 0.99 70 66.0455 0.23 16 66.4319 0.02 1 67.0612 1.42 100 68.0594 0.16 11 69.0487 4.76 336 70.0441 0.40 28 71.0521 0.87 61 71.9982 0.01 1 73.0544 0.08 6 73.6473 0.01 1 74.0044 0.08 6 75.0250 0.16 11 75.1965 0.07 5 75.5489 0.02 1 76.0268 0.11 8 77.0474 2.81 198 78.0465 0.60 42 79.0578 2.84 201 79.6462 0.01 1 80.0497 0.64 45 80.4325 0.02 1 81.0630 2.76 195 82.0435 0.48 34 83.0759 14.15 999 84.0699 0.23 16 84.4544 0.01 1 85.0479 0.47 33 86.0257 0.08 6 87.0504 0.34 24 88.0090 0.04 3 88.6161 0.02 1 89.0362 0.35 25 89.4012 0.02 1 90.0307 0.25 18 90.5295 0.06 4 91.0629 5.64 398 92.0745 0.80 56 93.0817 3.64 257 94.0721 0.34 24 95.0741 3.43 242 96.0818 0.44 31 96.5487 0.02 1 97.0848 1.67 118 98.0445 0.21 15 98.5327 0.01 1 99.0517 0.16 11 99.4566 0.01 1 100.1136 0.02 1 101.0931 0.13 9 102.0691 0.37 26 103.0649 1.11 78 103.5831 0.01 1 104.0780 0.58 41 105.0889 7.10 501 106.0877 0.78 55 107.0939 2.88 203 108.0818 0.77 54 109.1010 2.50 177 110.0825 0.22 16 110.5414 0.01 1 111.0811 1.95 138 111.4478 0.03 2 112.0673 0.06 4 113.1103 0.91 64 113.4938 0.06 4 114.0914 0.24 17 115.0597 3.16 223 116.0751 1.24 88 117.0721 3.14 222 117.5605 0.04 3 118.0863 0.63 44 119.0935 6.34 448 120.0808 0.85 60 121.0838 3.46 244 122.0653 1.11 78 123.0856 2.40 169 124.0900 0.29 20 124.5072 0.03 2 125.0959 6.94 490 126.0656 0.31 22 127.0582 1.44 102 128.0681 3.97 280 129.0749 4.99 352 130.0758 1.62 114 131.0766 4.47 316 132.0887 1.51 107 133.0890 3.83 270 134.1080 0.54 38 135.0816 3.28 232 136.0855 0.91 64 137.0847 1.05 74 138.0487 0.40 28 139.0826 2.36 167 140.0868 0.28 20 141.0643 2.87 203 142.0737 3.14 222 143.0856 5.52 390 144.0780 2.27 160 145.0906 7.27 513 146.0925 0.97 68 147.0895 2.44 172 148.0815 0.47 33 148.3833 0.06 4 149.0938 1.27 90 149.4389 0.09 6 150.0997 0.25 18 151.0754 0.82 58 152.0773 1.38 97 152.5644 0.13 9 153.1024 3.33 235 154.0883 1.14 80 155.1019 4.06 287 156.1209 2.26 160 157.1185 5.69 402 158.1199 1.52 107 159.1178 6.11 431 160.1165 2.90 205 161.1221 2.02 143 162.1359 0.36 25 162.5345 0.04 3 163.1402 0.96 68 164.1438 0.23 16 165.1077 3.21 227 166.1219 1.28 90 167.1233 2.58 182 168.1241 0.99 70 169.1407 3.44 243 170.1521 1.60 113 170.5761 0.05 4 171.1552 3.20 226 172.1289 1.00 71 173.1470 1.96 138 173.6473 0.07 5 174.1387 0.33 23 175.1508 1.03 73 176.1530 0.36 25 177.1423 0.54 38 178.1157 1.67 118 179.1231 3.08 217 180.1175 1.07 76 181.1398 4.32 305 182.1325 1.37 97 183.1350 3.01 213 183.6615 0.04 3 184.1366 0.80 56 184.5724 0.02 1 185.1496 2.35 166 186.1388 0.57 40 187.1439 1.10 78 188.1237 0.33 23 188.4966 0.04 3 189.1163 1.20 85 190.1339 0.51 36 191.1125 1.36 96 192.1131 1.08 76 192.6151 0.05 4 193.1279 1.99 140 194.1236 1.14 80 195.1335 3.45 244 196.1303 0.84 59 197.1460 3.05 215 198.1424 0.90 64 198.5282 0.07 5 199.1439 1.45 102 200.1368 0.41 29 201.1333 0.89 63 202.1135 0.85 60 203.1156 1.16 82 204.0845 0.33 23 204.4962 0.04 3 205.1185 1.10 78 206.1115 0.69 49 206.5405 0.05 4 207.1358 2.00 141 208.1483 1.54 109 208.5546 0.07 5 209.1413 2.55 180 210.1471 0.68 48 211.1642 1.76 124 212.1648 0.35 25 212.5211 0.04 3 213.1536 1.15 81 214.1660 0.27 19 215.1542 1.03 73 216.1228 0.40 28 217.1645 0.74 52 218.1386 0.47 33 219.1673 2.48 175 220.1717 0.54 38 221.1952 4.50 318 222.1804 0.77 54 223.1923 1.62 114 224.1939 0.52 37 225.1928 1.13 80 226.1626 0.40 28 227.1763 0.58 41 227.6748 0.04 3 228.1967 0.42 30 229.1957 0.85 60 229.6837 0.03 2 230.2185 0.32 23 231.1841 0.77 54 231.6663 0.03 2 232.2139 0.66 47 233.1986 1.88 133 234.2376 0.85 60 234.6198 0.08 6 235.1931 1.16 82 236.1925 0.31 22 236.7274 0.14 10 237.2016 0.99 70 238.1940 0.34 24 239.2086 0.78 55 239.6397 0.07 5 240.1971 0.33 23 240.6829 0.07 5 241.2015 0.52 37 241.6096 0.08 6 242.1969 0.27 19 243.1802 0.61 43 244.1779 0.27 19 245.1807 0.96 68 246.2150 1.69 119 247.2216 1.72 121 248.2239 0.41 29 249.2047 0.93 66 250.1452 0.24 17 251.2063 0.73 52 252.2381 0.23 16 253.1998 0.41 29 254.2151 0.22 16 255.2041 0.34 24 256.1512 0.16 11 257.2207 0.40 28 257.6875 0.04 3 258.2154 0.57 40 259.2118 0.74 52 260.1879 0.21 15 261.2270 0.93 66 262.2383 0.26 18 262.7134 0.07 5 263.2294 0.72 51 264.2397 0.19 13 265.2346 0.42 30 266.2455 0.20 14 267.2097 0.21 15 268.1615 0.22 16 268.7176 0.03 2 269.2408 0.30 21 270.2325 0.24 17 270.7308 0.17 12 271.2386 1.18 83 271.7638 0.03 2 272.2592 0.37 26 272.6697 0.05 4 273.2360 0.71 50 274.2383 0.39 28 274.6395 0.03 2 275.2471 0.62 44 276.2121 0.28 20 277.2541 0.67 47 277.7870 0.09 6 278.2791 0.12 8 278.6062 0.04 3 279.2714 0.22 16 280.2325 0.16 11 281.2710 0.33 23 282.2703 0.13 9 282.6953 0.05 4 283.2542 0.28 20 284.3045 0.27 19 285.2826 1.02 72 286.2752 3.60 254 287.2695 1.16 82 287.8133 0.02 1 288.2626 0.10 7 289.2606 0.47 33 290.2258 0.24 17 291.2369 0.54 38 292.2120 1.28 90 293.3073 0.24 17 293.8136 0.03 2 294.2818 0.17 12 295.3019 0.27 19 295.6362 0.02 1 296.3302 0.11 8 297.2845 0.53 37 297.5969 0.04 3 298.2849 1.14 80 299.2807 1.80 127 300.2878 0.43 30 301.3189 0.29 20 302.2333 0.15 11 303.2190 0.18 13 303.7277 0.02 1 304.2475 0.14 10 304.7975 0.02 1 305.2273 0.25 18 306.1852 0.08 6 306.4508 0.04 3 306.7765 0.01 1 307.2682 0.21 15 308.3610 0.09 6 309.2214 0.33 23 310.2513 0.36 25 311.2736 0.92 65 311.7578 0.04 3 312.2849 0.59 42 313.2538 0.37 26 313.8570 0.03 2 314.2893 0.04 3 315.2491 0.20 14 316.2613 0.13 9 316.5734 0.02 1 317.2594 0.15 11 318.2641 0.14 10 319.3324 0.13 9 320.2583 0.09 6 321.1827 0.15 11 322.2199 0.15 11 323.2843 0.29 20 323.6270 0.03 2 324.2997 0.28 20 325.3010 0.45 32 326.2613 0.08 6 327.2614 0.07 5 328.1363 0.05 4 329.2209 0.07 5 329.9166 0.01 1 330.3105 0.06 4 330.6187 0.02 1 331.2717 0.11 8 332.2410 0.11 8 332.7813 0.02 1 333.2565 0.08 6 334.3183 0.08 6 335.2436 0.20 14 336.2549 0.07 5 336.8831 0.03 2 337.3316 0.20 14 338.2993 0.09 6 339.3202 0.07 5 340.4223 0.04 3 340.6319 0.02 1 341.3292 0.02 1 341.9535 0.04 3 342.3380 0.06 4 343.3040 0.15 11 343.8092 0.02 1 344.3766 0.04 3 344.7930 0.03 2 345.2730 0.18 13 345.8579 0.01 1 346.3396 0.09 6 347.3094 0.17 12 348.2238 0.07 5 349.3641 0.21 15 350.3392 0.14 10 350.6669 0.02 1 351.3287 0.81 57 352.3168 0.37 26 353.2844 0.22 16 354.5530 0.03 2 354.8045 0.02 1 355.4095 0.05 4 356.1721 0.05 4 357.3282 0.06 4 358.4208 0.02 1 358.7028 0.03 2 359.2746 0.17 12 359.7621 0.01 1 360.3787 0.10 7 361.2630 0.22 16 361.7889 0.01 1 362.3085 0.09 6 363.3015 0.39 28 364.3456 0.69 49 365.3740 0.92 65 366.3266 0.14 10 367.0164 0.03 2 367.3813 0.06 4 368.3916 0.01 1 369.3430 0.03 2 370.3185 0.04 3 371.2415 0.04 3 372.2762 0.06 4 372.6653 0.04 3 373.2999 0.07 5 374.3987 0.13 9 375.3207 0.16 11 375.7354 0.03 2 376.3193 0.18 13 377.3213 0.71 50 378.3824 1.36 96 379.3575 0.45 32 379.9129 0.01 1 380.4963 0.03 2 380.8184 0.03 2 381.1500 0.02 1 381.4146 0.01 1 382.2086 0.03 2 382.6424 0.01 1 383.1734 0.03 2 384.1558 0.03 2 384.4492 0.02 1 384.9405 0.01 1 385.4414 0.06 4 385.8370 0.01 1 386.3906 0.07 5 387.3176 0.16 11 388.4106 0.10 7 389.3553 0.33 23 390.3338 0.53 37 391.3777 0.64 45 391.7944 0.03 2 392.3037 0.18 13 393.3591 0.05 4 393.9020 0.02 1 394.2789 0.02 1 395.2083 0.05 4 396.3903 0.02 1 397.2881 0.07 5 398.4991 0.02 1 399.0791 0.04 3 399.4770 0.03 2 400.4135 0.05 4 400.7187 0.02 1 401.3308 0.13 9 402.3986 0.06 4 403.3450 0.14 10 403.8949 0.01 1 404.3506 0.03 2 404.9022 0.03 2 405.3627 0.05 4 406.2695 0.05 4 406.9060 0.04 3 407.2738 0.03 2 407.5042 0.02 1 408.0959 0.05 4 408.8078 0.02 1 409.4861 0.04 3 411.4333 0.07 5 412.4814 0.13 9 413.4108 0.12 8 414.2460 0.07 5 414.5398 0.04 3 415.3687 0.33 23 416.4182 0.14 10 416.8559 0.01 1 417.4550 0.52 37 418.4135 0.24 17 419.4154 0.17 12 420.2879 0.02 1 421.0134 0.03 2 421.6335 0.05 4 422.1338 0.02 1 423.3231 0.06 4 423.8938 0.02 1 424.5141 0.01 1 425.3119 0.06 4 426.3177 0.05 4 427.3539 0.13 9 428.3951 0.13 9 429.3899 0.53 37 430.4159 1.51 107 431.3954 0.40 28 432.2008 0.03 2 432.5172 0.06 4 432.8528 0.03 2 433.3563 0.06 4 434.3521 0.05 4 435.0682 0.01 1 435.5030 0.03 2 436.3647 0.05 4 437.3080 0.04 3 438.2594 0.03 2 438.8127 0.03 2 439.3772 0.10 7 440.3848 0.34 24 441.3557 0.11 8 442.4882 0.10 7 443.3712 0.41 29 444.3647 0.52 37 445.3424 2.49 176 446.3857 0.13 9 446.8546 0.02 1 447.3923 0.05 4 447.6372 0.02 1 447.8997 0.02 1 448.4630 0.06 4 449.2826 0.06 4 449.6539 0.01 1 450.4607 0.04 3 450.8017 0.01 1 451.4309 0.06 4 452.4267 0.38 27 453.4243 0.18 13 453.9735 0.01 1 454.3531 0.06 4 454.6765 0.02 1 455.4100 0.23 16 456.4095 0.13 9 456.8563 0.02 1 457.4073 0.25 18 458.3541 0.06 4 459.3233 0.08 6 460.2686 0.04 3 461.2443 0.09 6 462.3981 0.03 2 463.3981 0.10 7 463.5808 0.04 3 464.3100 0.02 1 464.7091 0.02 1 465.3260 0.09 6 466.2686 0.06 4 466.6398 0.04 3 467.1696 0.01 1 467.7521 0.03 2 468.4036 0.02 1 468.6997 0.01 1 469.0198 0.01 1 469.6569 0.05 4 470.4013 0.07 5 470.8079 0.05 4 471.4147 0.21 15 472.4057 0.71 50 473.4161 1.39 98 474.4954 0.11 8 475.2000 0.08 6 475.5827 0.10 7 477.0851 0.05 4 478.3376 0.16 11 478.8391 0.03 2 479.4462 0.13 9 480.6445 0.03 2 480.9586 0.02 1 481.3383 0.10 7 482.3141 0.03 2 482.6057 0.02 1 483.2819 0.05 4 483.8701 0.02 1 484.5111 0.05 4 485.4887 0.07 5 486.4568 0.18 13 486.7934 0.05 4 487.4201 0.11 8 487.8033 0.03 2 488.4316 0.03 2 488.7186 0.03 2 489.4432 0.07 5 490.4164 0.15 11 491.4458 0.31 22 491.8755 0.02 1 492.4592 0.50 35 493.0573 0.05 4 493.5909 0.06 4 494.1370 0.01 1 494.6270 0.01 1 495.5270 0.08 6 495.9915 0.04 3 496.5168 0.05 4 497.5082 0.13 9 498.4757 0.26 18 499.4320 0.15 11 500.5406 0.12 8 500.9026 0.06 4 501.5451 0.04 3 502.4520 0.13 9 503.3749 0.21 15 504.4517 0.76 54 505.4821 0.24 17 506.4566 0.89 63 506.9903 0.03 2 507.5080 0.04 3 507.7580 0.05 4 508.1459 0.04 3 509.2744 0.01 1 509.7489 0.01 1 510.3965 0.04 3 510.6322 0.03 2 511.3905 0.06 4 512.0558 0.05 4 512.4952 0.09 6 512.9024 0.02 1 513.4427 0.17 12 514.4626 0.71 50 515.5114 0.19 13 515.9267 0.01 1 516.6371 0.05 4 517.5112 0.22 16 518.4784 1.70 120 519.0125 0.06 4 519.5130 0.25 18 519.9669 0.03 2 520.7165 0.02 1 521.3885 0.04 3 522.5359 0.07 5 523.0512 0.02 1 523.7122 0.03 2 524.5027 0.14 10 525.3590 0.10 7 525.6391 0.04 3 526.1625 0.06 4 526.6555 0.08 6 527.4319 0.08 6 528.1186 0.04 3 528.5701 0.04 3 529.4698 0.07 5 529.7820 0.03 2 530.3183 0.06 4 530.8787 0.02 1 531.4086 0.01 1 531.7513 0.01 1 532.2380 0.06 4 532.7312 0.01 1 533.4022 0.02 1 534.1276 0.02 1 534.9875 0.03 2 535.6970 0.04 3 536.2512 0.02 1 536.7509 0.02 1 537.0071 0.01 1 537.4172 0.04 3 538.3911 0.03 2 539.5251 0.10 7 540.4671 0.38 27 541.4507 0.37 26 541.8561 0.07 5 542.4537 0.14 10 543.4294 0.06 4 543.8508 0.02 1 544.4789 0.12 8 544.7578 0.03 2 545.2802 0.01 1 545.8954 0.03 2 546.3698 0.01 1 547.2095 0.05 4 547.6022 0.05 4 547.9259 0.02 1 549.1888 0.04 3 549.8171 0.03 2 550.2820 0.02 1 551.2357 0.10 7 551.6140 0.03 2 552.2536 0.08 6 552.5341 0.02 1 553.2924 0.11 8 554.5108 0.39 28 555.5032 2.72 192 556.4829 0.29 20 557.3904 0.06 4 557.9132 0.05 4 558.4424 0.04 3 558.8047 0.01 1 559.2522 0.01 1 559.6499 0.01 1 560.1887 0.01 1 560.9120 0.04 3 561.2745 0.05 4 561.6177 0.02 1 562.4645 0.12 8 562.8527 0.07 5 563.4445 0.04 3 564.1503 0.08 6 564.7823 0.05 4 565.4036 0.16 11 565.6838 0.06 4 566.5150 0.08 6 566.7552 0.05 4 567.3797 0.05 4 567.7881 0.01 1 568.5104 0.15 11 568.7122 0.07 5 569.5226 0.24 17 570.4932 0.34 24 570.9368 0.07 5 571.6224 0.05 4 572.9103 0.07 5 573.4149 0.07 5 573.8121 0.05 4 574.4625 0.08 6 574.9143 0.11 8 575.7426 0.19 13 576.5100 0.11 8 577.6556 0.15 11 579.2419 0.21 15 580.5062 3.08 217 581.5607 0.76 54 582.5607 0.63 44 583.5255 5.06 357 584.6747 0.27 19 598.5135 99.96 999 600.4069 4.72 333 601.1437 2.20 155 602.2283 1.10 78 603.0181 0.48 34 603.9249 0.26 18 //