MassBank Record: CA000040



 beta-Cryptoxathin-5',6'-epoxide; FAB-EBEB; MS2; m/z: 568.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000040
RECORD_TITLE: beta-Cryptoxathin-5',6'-epoxide; FAB-EBEB; MS2; m/z: 568.43; [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, Naoshige Akimoto, Yasuhiro Fujiwara, and Keiji Hashimoto, Structure of New Carotenoids with the 6-Oxo-? End Group from the Fruits of Paprika, Capsicum annuum, J. Nat. Prod., 67, 115-117 (2004).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000040.jpg

CH$NAME: beta-Cryptoxathin-5',6'-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(C(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C)C)=CC(C21C)(C(CCC2)(C)C)O1 CH$IUPAC: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1 CH$LINK: CAS 29291-23-4 CH$LINK: NIKKAJI J819.777F
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$FOCUSED_ION: BASE_PEAK 105.1015 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1015). set 999 for peak(m/z=568.4794,rel=3629).
PK$SPLASH: splash10-014i-2920020000-6a98987a678f9e32f77f PK$NUM_PEAK: 678 PK$PEAK: m/z int. rel.int. 0.1694 0.01 0 13.0214 0.01 0 14.0168 0.01 0 15.0403 0.09 3 19.0085 0.02 1 20.3523 0.01 0 23.0063 0.12 4 25.0214 0.02 1 26.0119 0.12 4 27.0328 1.14 41 28.0480 0.13 5 29.0443 1.24 45 30.0429 0.05 2 31.0297 0.18 7 35.9851 0.02 1 37.0065 0.06 2 38.0272 0.37 13 39.0365 2.85 103 39.6550 0.01 0 40.0471 0.36 13 41.0541 7.56 274 42.0552 0.21 8 43.0429 11.01 400 43.4588 0.02 1 44.0579 0.14 5 45.0406 0.27 10 47.0237 0.01 0 49.0225 0.04 1 50.0262 0.68 25 51.0403 2.01 73 52.0345 0.69 25 53.0534 3.87 140 54.0485 0.25 9 54.3258 0.01 0 55.0693 11.01 400 56.0805 0.45 16 57.0831 3.76 136 58.0709 0.11 4 59.0727 0.65 24 60.0511 0.10 4 60.4369 0.01 0 61.0385 0.10 4 61.4503 0.01 0 62.0339 0.42 15 63.0428 1.37 50 64.0452 0.30 11 64.4858 0.03 1 65.0601 2.97 108 66.0576 0.58 21 67.0709 5.55 201 68.0689 0.29 11 69.0850 15.07 547 70.0746 0.26 9 71.0725 1.70 62 71.7303 0.02 1 72.0251 0.05 2 72.4604 0.02 1 73.0884 0.12 4 74.0351 0.31 11 75.0574 0.82 30 75.5549 0.05 2 76.0323 0.30 11 77.0548 9.84 357 77.4860 0.09 3 78.0680 2.00 73 79.0705 10.50 381 80.0797 1.32 48 81.0893 12.23 444 82.0666 0.35 13 82.4801 0.01 0 83.0931 3.92 142 84.0882 0.15 5 84.4787 0.01 0 85.0860 3.06 111 86.0331 0.22 8 87.0727 1.02 37 87.5974 0.01 0 88.0232 0.11 4 88.3154 0.03 1 89.0692 1.14 41 89.5003 0.15 5 90.0896 0.49 18 91.0829 21.92 796 92.0887 2.23 81 93.0968 15.46 561 94.1017 1.10 40 95.1082 13.10 476 96.0973 0.63 23 97.1002 1.27 46 98.0621 0.20 7 99.1160 0.35 13 99.5418 0.04 1 100.0282 0.08 3 100.2362 0.05 2 100.7350 0.06 2 101.0678 0.35 13 101.3838 0.07 3 102.0754 1.22 44 103.0783 3.56 129 104.0883 1.83 66 105.1015 27.52 999 106.1125 3.01 109 107.1177 14.79 537 108.1023 1.61 58 109.1231 8.19 297 110.0819 0.47 17 111.1007 1.15 42 111.4709 0.02 1 111.6574 0.01 0 112.0919 0.11 4 112.2932 0.03 1 113.0499 0.58 21 113.5749 0.07 3 114.0736 0.44 16 115.0747 10.43 379 116.0868 4.27 155 117.0816 11.32 411 117.5977 0.08 3 118.0886 2.52 91 119.0998 26.47 961 120.0976 3.16 115 121.1049 13.22 480 122.0960 1.37 50 123.1021 5.76 209 123.6523 0.05 2 124.0986 0.32 12 124.4758 0.03 1 125.0842 1.40 51 126.0479 0.48 17 127.0810 4.62 168 128.0704 12.11 440 129.0719 15.22 552 130.0774 6.27 228 131.0842 16.96 616 132.0811 3.34 121 133.0971 15.59 566 133.6557 0.12 4 134.0937 2.27 82 135.0997 7.18 261 136.0703 1.18 43 136.4615 0.03 1 137.1067 2.54 92 138.0642 0.41 15 138.5682 0.09 3 139.0766 2.02 73 140.0693 0.95 34 141.0756 10.34 375 142.0801 10.43 379 143.0843 18.18 660 144.0950 6.08 221 145.1054 20.79 755 146.1015 2.49 90 147.1097 7.79 283 148.1091 1.38 50 149.1234 4.11 149 150.0856 0.62 23 151.1116 2.42 88 152.0923 4.59 167 153.0851 6.04 219 154.0956 3.27 119 155.1113 12.87 467 156.1165 7.80 283 157.1241 17.25 626 158.1297 4.69 170 159.1432 13.23 480 160.1505 1.76 64 160.5423 0.09 3 161.1557 5.78 210 162.1364 0.84 30 163.1377 1.95 71 163.5149 0.18 7 164.1241 0.91 33 165.1241 10.65 387 166.1220 3.69 134 167.1306 8.29 301 167.6295 0.11 4 168.1383 3.87 140 169.1494 12.03 437 170.1385 4.37 159 171.1553 10.88 395 172.1529 2.33 85 173.1627 7.15 260 174.1788 1.04 38 175.1743 4.44 161 176.1406 1.34 49 177.1531 2.84 103 178.1107 4.60 167 179.1188 7.85 285 180.1204 4.18 152 181.1270 8.92 324 182.1328 3.65 132 183.1363 10.20 370 184.1519 2.51 91 185.1468 5.92 215 186.1350 1.28 46 187.1525 3.52 128 188.1104 0.81 29 189.1148 3.73 135 190.1355 1.53 56 191.1209 4.52 164 192.1097 3.46 126 193.1135 7.31 265 194.1178 3.86 140 195.1328 9.65 350 196.1253 3.02 110 197.1486 9.00 327 198.1450 1.72 62 198.4763 0.13 5 199.1535 3.57 130 200.1309 1.25 45 201.1505 2.13 77 202.0957 2.53 92 203.1308 3.80 138 204.1130 1.50 54 205.1304 5.22 189 206.1396 2.60 94 207.1348 5.73 208 208.1349 2.48 90 209.1470 6.60 240 210.1495 1.78 65 210.6842 0.12 4 211.1698 3.87 140 211.6511 0.11 4 212.1877 1.03 37 213.1713 2.59 94 214.1698 0.71 26 215.1601 3.02 110 216.1537 1.54 56 216.5039 0.13 5 217.1550 3.66 133 218.1509 1.68 61 219.1589 3.66 133 220.1805 1.98 72 221.1733 4.86 176 222.1928 1.29 47 223.1967 4.39 159 223.6179 0.11 4 224.1966 1.03 37 225.1795 2.86 104 226.1627 0.91 33 227.1974 1.82 66 228.1639 1.04 38 229.1631 2.10 76 230.1865 1.12 41 231.1826 2.62 95 232.1879 1.22 44 233.1891 3.10 113 234.2170 1.79 65 235.2015 2.58 94 236.1718 1.00 36 237.2037 2.22 81 238.2083 0.90 33 239.1884 1.89 69 240.2127 0.50 18 241.2301 1.63 59 242.1877 0.94 34 243.1911 1.72 62 244.1905 1.26 46 245.1873 1.80 65 246.1756 1.26 46 247.2200 2.63 95 247.7203 0.08 3 248.2060 0.62 23 249.2085 2.44 89 250.1937 0.92 33 251.2351 2.05 74 252.2062 1.06 38 253.2159 1.84 67 254.2318 0.53 19 254.6021 0.08 3 255.2268 1.76 64 256.2235 0.91 33 257.2147 1.36 49 258.2003 0.95 34 258.5490 0.08 3 259.2318 1.86 68 260.2239 0.65 24 261.2251 1.21 44 262.2311 0.62 23 263.2285 1.27 46 263.8105 0.09 3 264.2232 0.54 20 265.2329 1.13 41 266.1795 0.59 21 267.2415 1.87 68 268.2417 0.64 23 269.2334 1.35 49 270.2431 1.10 40 271.2516 1.44 52 271.6046 0.15 5 272.2646 0.71 26 272.6642 0.09 3 273.2792 1.06 38 274.2557 0.51 19 275.2399 1.12 41 276.2612 0.46 17 276.6273 0.08 3 277.2635 1.08 39 278.2529 0.65 24 279.2307 0.95 34 280.2471 0.64 23 281.2534 1.07 39 282.2896 0.98 36 283.2535 1.53 56 284.2858 0.67 24 285.2694 1.00 36 285.7695 0.11 4 286.2593 0.58 21 287.2641 0.98 36 287.7126 0.04 1 288.2278 0.51 19 289.2509 0.64 23 290.2193 0.33 12 290.6541 0.05 2 291.2738 0.73 26 292.2249 0.39 14 293.2651 0.62 23 294.2685 0.32 12 295.2736 0.87 32 296.2641 0.42 15 297.2830 1.10 40 298.2829 1.03 37 299.2637 1.13 41 300.2580 0.25 9 301.2348 0.67 24 302.2296 0.33 12 302.5780 0.08 3 303.2616 0.62 23 304.2079 0.38 14 305.3057 0.72 26 306.2494 0.42 15 307.2674 0.63 23 308.1655 0.19 7 308.4772 0.06 2 309.2656 0.68 25 310.2769 0.30 11 311.2631 0.83 30 312.2867 0.37 13 312.5110 0.15 5 313.2317 0.45 16 313.5824 0.06 2 314.2928 0.31 11 315.2620 0.48 17 315.7377 0.04 1 316.2789 0.21 8 316.6060 0.08 3 317.2946 0.68 25 318.2836 0.37 13 318.7105 0.02 1 319.2625 0.44 16 320.3352 0.33 12 321.2430 0.67 24 322.2551 0.40 15 323.2868 0.33 12 324.2561 0.19 7 324.7296 0.02 1 325.1720 0.31 11 326.1699 0.20 7 327.2708 0.31 11 327.6299 0.04 1 328.3153 0.20 7 329.2691 0.33 12 329.5941 0.06 2 330.2872 0.40 15 331.2860 0.68 25 332.3073 0.23 8 332.8340 0.04 1 333.2984 0.74 27 334.3224 0.58 21 334.7422 0.07 3 335.3005 0.73 26 335.7666 0.08 3 336.3011 2.58 94 336.7315 0.06 2 337.3272 0.56 20 338.2983 0.30 11 339.2994 0.30 11 340.3110 0.12 4 340.6642 0.06 2 341.2931 0.29 11 341.7104 0.05 2 342.3230 0.26 9 343.2800 0.36 13 343.8853 0.09 3 344.3191 0.32 12 345.3077 0.55 20 346.3233 0.66 24 347.3525 1.28 46 348.2820 0.50 18 349.3174 1.34 49 350.3158 0.30 11 351.3053 0.68 25 351.7411 0.04 1 352.3069 1.38 50 353.2699 0.31 11 354.2897 0.20 7 355.3052 0.21 8 356.2581 0.21 8 356.4658 0.10 4 357.3142 0.33 12 358.2719 0.30 11 359.3278 0.54 20 360.2851 0.33 12 361.2934 0.73 26 362.3122 0.83 30 363.3446 1.40 51 363.9050 0.09 3 364.3383 0.27 10 364.8256 0.05 2 365.3412 0.64 23 366.3471 0.24 9 367.2606 0.14 5 368.2787 0.16 6 368.8335 0.02 1 369.3494 0.21 8 370.3604 0.18 7 370.6999 0.07 3 371.2817 0.33 12 371.7709 0.03 1 372.3513 0.22 8 372.7924 0.04 1 373.3452 0.52 19 374.3882 0.29 11 375.3387 0.74 27 375.7661 0.04 1 376.3340 0.33 12 376.8109 0.08 3 377.3236 0.26 9 378.3087 0.40 15 378.8335 0.09 3 379.3853 0.23 8 380.3214 0.18 7 381.3727 0.21 8 382.3763 0.13 5 383.3502 0.24 9 384.3331 0.20 7 384.6952 0.04 1 385.3011 0.32 12 385.7710 0.05 2 386.4130 0.33 12 387.3364 0.49 18 387.7166 0.09 3 388.3977 1.19 43 389.3213 0.37 13 390.3603 0.20 7 391.3141 0.48 17 392.2770 0.25 9 393.3928 0.30 11 393.8002 0.04 1 394.3948 0.68 25 395.3191 0.08 3 396.4053 0.24 9 396.7679 0.09 3 397.3523 0.35 13 398.3563 0.17 6 399.4039 0.24 9 400.2747 0.18 7 400.4905 0.10 4 400.8069 0.09 3 401.3945 0.67 24 402.3974 0.98 36 402.8637 0.10 4 403.4065 0.56 20 403.7334 0.12 4 404.3947 0.84 30 405.0486 0.14 5 405.4181 0.17 6 406.3682 0.13 5 407.4007 0.17 6 407.7209 0.07 3 408.4512 0.09 3 408.9975 0.05 2 409.3507 0.11 4 409.5214 0.06 2 410.3671 0.13 5 411.2638 0.20 7 411.5407 0.07 3 412.3926 0.37 13 413.3823 0.42 15 414.3557 0.31 11 415.3815 0.98 36 416.3640 0.52 19 416.9107 0.06 2 417.3916 0.27 10 418.3698 0.37 13 419.3406 0.35 13 419.9250 0.04 1 420.3265 0.20 7 420.5603 0.13 5 420.9888 0.08 3 421.5099 0.10 4 421.8287 0.04 1 422.4229 0.87 32 423.0771 0.10 4 423.4588 0.17 6 423.8391 0.10 4 424.4919 0.12 4 425.4037 0.36 13 426.3321 0.20 7 427.3310 0.21 8 427.8087 0.06 2 428.3539 0.49 18 428.7808 0.11 4 429.3904 0.52 19 430.3626 0.37 13 431.3753 0.51 19 431.8053 0.08 3 432.3641 0.43 16 433.3905 0.28 10 434.3646 0.23 8 435.3687 0.18 7 435.6684 0.09 3 436.4643 0.18 7 437.1778 0.13 5 437.4971 0.21 8 437.8733 0.10 4 438.2346 0.18 7 439.2720 0.29 11 439.9107 0.05 2 440.5645 0.41 15 441.4791 0.24 9 442.1089 0.11 4 442.4344 0.17 6 443.3087 0.14 5 443.8996 0.08 3 444.3496 0.36 13 444.6436 0.07 3 445.4041 0.52 19 446.3311 0.42 15 447.3273 0.46 17 447.9634 0.19 7 448.4946 0.18 7 449.4159 0.18 7 450.4828 0.13 5 450.9886 0.07 3 451.3547 0.10 4 452.4308 0.14 5 453.0973 0.09 3 453.4440 0.10 4 453.7382 0.11 4 454.4888 0.36 13 457.3917 0.38 14 458.3152 0.43 16 460.4161 1.26 46 461.4644 0.38 14 462.3867 0.27 10 462.9912 0.08 3 463.5012 0.06 2 463.7427 0.08 3 464.0847 0.12 4 464.3997 0.11 4 464.9023 0.13 5 465.4603 0.19 7 465.9359 0.12 4 466.4235 0.07 3 467.0987 0.09 3 468.3981 0.31 11 469.2399 0.25 9 469.8372 0.08 3 470.4750 0.27 10 471.4956 0.36 13 472.3557 0.42 15 473.2743 0.56 20 474.3506 0.41 15 475.4586 1.07 39 476.4420 7.94 288 477.0366 0.17 6 477.7588 0.16 6 478.1087 0.12 4 478.5111 0.14 5 478.8775 0.07 3 479.3116 0.16 6 479.6269 0.11 4 480.2892 0.16 6 480.9050 0.06 2 481.4232 0.19 7 481.7341 0.04 1 482.4746 0.21 8 483.3188 0.19 7 483.5963 0.10 4 483.9893 0.10 4 484.4602 0.30 11 485.0182 0.09 3 485.5056 0.13 5 485.8492 0.07 3 486.4897 0.91 33 487.3553 0.22 8 487.6568 0.16 6 488.4714 6.47 235 489.4107 0.46 17 490.0033 0.11 4 490.4865 0.09 3 490.7731 0.07 3 491.1512 0.11 4 491.7365 0.11 4 492.4207 0.09 3 492.7464 0.01 0 493.4338 0.20 7 494.4483 0.28 10 495.5470 0.17 6 496.4207 0.31 11 497.4294 0.28 10 498.3932 0.15 5 498.7926 0.08 3 499.2715 0.02 1 499.6934 0.02 1 500.2594 0.14 5 500.6363 0.10 4 501.1994 0.08 3 501.9381 0.04 1 502.5523 0.12 4 502.9458 0.07 3 503.5390 0.05 2 503.8769 0.10 4 504.1607 0.10 4 504.5031 0.11 4 505.3067 0.11 4 505.7197 0.05 2 505.9540 0.03 1 506.3641 0.15 5 506.8087 0.11 4 507.4456 0.23 8 507.7400 0.12 4 508.4160 0.18 7 508.9944 0.07 3 509.5006 0.35 13 510.5108 0.50 18 511.5223 0.25 9 512.9475 0.24 9 514.0042 0.15 5 514.3144 0.23 8 514.7356 0.27 10 515.3367 0.23 8 516.3094 0.38 14 517.0995 0.33 12 517.7816 0.34 12 518.5026 0.32 12 518.8879 0.28 10 519.4322 0.30 11 520.0964 0.29 11 520.6271 0.30 11 521.2959 0.27 10 521.7292 0.25 9 522.4775 0.38 14 522.7774 0.23 8 523.4297 0.49 18 524.5050 1.73 63 525.4693 6.68 242 526.2147 0.36 13 526.5807 0.27 10 526.9302 0.12 4 527.6367 0.13 5 528.0267 0.08 3 528.8892 0.20 7 529.5372 0.30 11 530.3143 0.26 9 531.5430 0.29 11 532.3907 0.41 15 533.2520 0.38 14 535.1682 1.26 46 536.4647 0.71 26 537.3862 0.86 31 539.3043 7.17 260 540.4435 2.24 81 541.6654 0.38 14 543.0916 0.40 15 545.4576 0.53 19 550.4370 16.60 603 551.4658 2.02 73 552.5096 1.58 57 553.5032 12.15 441 556.5372 0.68 25 568.4794 99.96 999 570.2833 11.73 426 571.0638 5.72 208 571.8127 2.45 89 572.8004 1.29 47 574.6797 0.54 20 //