MassBank Record: CA000043



 beta-Cryptoxathin-5,6,5',6'-diepoxide; FAB-EBEB; MS2; m/z: 584.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000043
RECORD_TITLE: beta-Cryptoxathin-5,6,5',6'-diepoxide; 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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000043.jpg

CH$NAME: beta-Cryptoxathin-5,6,5',6'-diepoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: C(=C(C=CC=C(C=CC(O4)(C4(C)3)C(CC(C3)O)(C)C)C)C)C=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C CH$IUPAC: InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1 CH$LINK: NIKKAJI J819.779B SP$SCIENTIFIC_NAME: Capsicum annuum L. SP$NAME: red paprika SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum SP$LINK: NCBI-TAXONOMY 4072
AC$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 504.4834 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4834). set 999 for peak(m/z=584.4239,rel=2331).
PK$SPLASH: splash10-015d-2921020000-c159df0984f414c9e8c7 PK$NUM_PEAK: 601 PK$PEAK: m/z int. rel.int. 1.0912 0.01 0 13.0092 0.01 0 14.0166 0.05 1 15.0371 0.18 4 19.0301 0.01 0 21.5896 0.01 0 22.9983 0.04 1 24.9844 0.01 0 26.0278 0.18 4 27.0371 1.67 39 28.0453 0.24 6 29.0505 1.90 44 30.0087 0.01 0 31.0346 0.14 3 37.0269 0.16 4 37.4038 0.01 0 37.5625 0.01 0 38.0242 0.46 11 38.5645 0.01 0 39.0431 4.37 102 39.5677 0.01 0 40.0514 0.67 16 41.0589 10.98 256 41.7934 0.01 0 42.0556 0.40 9 43.0412 37.05 864 43.6489 0.01 0 44.0485 0.31 7 45.0518 0.38 9 45.6277 0.01 0 45.9560 0.01 0 47.0044 0.02 0 48.2524 0.01 0 49.0431 0.09 2 49.3187 0.02 0 50.0345 1.01 24 51.0470 2.98 69 51.5724 0.01 0 52.0466 1.34 31 53.0590 5.84 136 53.6330 0.01 0 54.0640 0.42 10 54.5210 0.01 0 55.0732 16.29 380 55.7190 0.01 0 56.0865 0.50 12 57.0893 6.08 142 58.0765 0.20 5 59.0720 1.46 34 59.7854 0.03 1 60.0758 0.03 1 61.0523 0.17 4 61.5655 0.02 0 62.0423 0.59 14 63.0521 2.04 48 63.6508 0.03 1 64.0636 0.50 12 65.0657 4.91 114 65.4984 0.04 1 66.0719 1.21 28 67.0770 8.49 198 67.6439 0.01 0 68.0796 0.49 11 69.0886 22.50 525 69.6611 0.01 0 70.0810 0.50 12 71.0731 4.37 102 72.0572 0.06 1 72.3156 0.03 1 72.5229 0.01 0 73.0638 0.11 3 74.0442 0.53 12 75.0678 0.80 19 76.0611 0.65 15 77.0666 14.08 328 78.0713 2.97 69 79.0778 14.99 350 80.0872 2.85 66 81.0930 13.48 314 81.6023 0.05 1 82.0806 0.85 20 83.1013 7.68 179 84.0612 0.18 4 84.3875 0.02 0 85.0900 5.96 139 86.0696 0.30 7 87.0731 4.30 100 88.0938 0.29 7 89.0728 1.41 33 90.1026 0.61 14 91.0944 30.34 708 92.1047 3.21 75 93.1133 23.50 548 94.1147 1.64 38 95.1122 26.02 607 96.1049 1.29 30 97.1092 2.65 62 98.0746 0.28 7 98.5484 0.02 0 99.1022 0.49 11 99.5276 0.04 1 100.0413 0.05 1 101.0881 0.57 13 102.0819 1.63 38 103.0997 5.15 120 104.1097 2.30 54 105.1148 37.44 873 106.1216 4.29 100 107.1275 20.36 475 107.5741 0.14 3 108.1152 4.26 99 109.1238 15.43 360 110.1089 0.63 15 111.1237 2.20 51 112.0799 0.28 7 113.1161 1.61 38 114.0698 0.56 13 115.0882 15.13 353 116.0970 5.66 132 117.0989 15.16 354 118.1093 3.55 83 119.1114 32.44 756 120.1135 4.30 100 121.1142 20.69 482 122.0992 4.33 101 123.1084 13.38 312 124.1133 0.72 17 125.0895 7.95 185 126.0628 0.90 21 127.0831 5.24 122 128.0775 16.80 392 129.0861 20.91 488 130.0960 8.34 194 131.1013 20.97 489 132.0979 4.86 113 133.1086 19.56 456 134.1003 3.01 70 135.1004 19.86 463 136.0974 4.36 102 137.0962 3.91 91 138.1091 0.55 13 139.0810 3.30 77 140.0976 0.94 22 141.0775 14.45 337 142.0904 13.78 321 143.0986 24.69 576 144.1064 8.02 187 145.1123 28.65 668 146.1119 4.00 93 147.1125 14.40 336 148.1097 2.80 65 149.1137 21.48 501 150.1085 1.92 45 151.1115 7.96 186 152.1007 6.28 146 153.0982 8.43 197 154.1084 4.53 106 155.1239 17.69 413 156.1271 10.79 252 157.1341 25.55 596 158.1420 5.42 126 159.1449 17.70 413 160.1471 2.94 69 161.1427 9.27 216 162.1510 2.75 64 163.1557 8.21 191 164.1746 6.19 144 165.1571 35.11 819 166.1463 5.22 122 167.1453 11.12 259 168.1599 5.06 118 169.1584 15.91 371 170.1653 6.59 154 171.1744 15.35 358 172.1634 4.06 95 173.1710 9.41 219 174.1689 1.99 46 175.1690 7.63 178 175.6087 0.18 4 176.1488 1.55 36 176.4691 0.21 5 177.1698 13.97 326 178.1255 7.17 167 179.1358 11.87 277 180.1513 8.51 198 181.1510 18.98 443 182.1513 5.51 128 183.1553 14.57 340 184.1554 4.04 94 185.1577 9.61 224 186.1606 2.94 69 187.1641 5.83 136 188.1652 1.50 35 189.1397 6.40 149 190.1435 2.60 61 191.1585 13.81 322 192.1514 8.65 202 193.1404 12.94 302 194.1359 5.19 121 195.1502 12.71 296 196.1530 4.16 97 197.1609 12.25 286 198.1572 3.11 73 199.1586 7.17 167 200.1559 1.95 45 201.1599 3.82 89 202.1143 3.22 75 203.1467 6.53 152 204.1431 2.19 51 205.1766 24.74 577 206.1512 4.55 106 207.1476 9.73 227 208.1628 4.34 101 209.1648 8.80 205 210.1627 2.85 66 211.1703 8.15 190 212.1798 2.57 60 213.1685 4.81 112 214.2096 1.47 34 215.1594 5.28 123 216.1509 1.85 43 217.1781 5.63 131 218.2089 4.91 114 219.1681 5.67 132 220.1844 2.56 60 221.1936 11.62 271 222.2000 2.84 66 223.2008 5.97 139 224.2020 2.02 47 225.2098 4.89 114 226.2011 1.40 33 227.1990 3.16 74 228.2142 1.71 40 229.2021 3.75 87 230.2073 1.63 38 231.2239 7.70 180 232.2077 1.84 43 233.2150 4.95 115 234.2150 2.88 67 235.2122 3.96 92 235.6787 0.17 4 236.2314 1.38 32 237.2233 3.84 90 238.2541 1.72 40 239.2128 3.32 77 240.2520 3.99 93 241.2160 3.53 82 242.2128 1.28 30 243.2177 3.44 80 244.2074 1.19 28 245.2114 2.84 66 246.2235 1.66 39 247.2251 4.81 112 248.2116 1.18 28 249.2155 3.10 72 250.2305 1.00 23 251.2335 2.69 63 252.2352 1.58 37 253.2373 2.86 67 254.2397 0.97 23 255.2487 4.32 101 256.2440 1.69 39 257.2455 3.31 77 258.2672 2.63 61 259.2350 2.76 64 260.2496 0.90 21 261.2428 2.32 54 262.2410 0.82 19 263.2456 2.04 48 264.2382 1.06 25 265.2528 2.02 47 266.2303 0.71 17 267.2502 2.85 66 268.2750 1.76 41 269.2737 3.93 92 270.2788 2.23 52 271.2936 5.83 136 272.2823 1.09 25 273.2758 2.28 53 274.2868 1.44 34 275.2581 1.58 37 276.2864 0.58 14 277.2698 2.08 49 278.2690 0.57 13 279.2809 2.02 47 280.2635 0.61 14 281.2853 2.51 59 282.2981 1.67 39 283.3110 6.21 145 284.3071 1.33 31 285.2895 1.93 45 286.2845 1.15 27 287.2969 2.31 54 288.2956 0.52 12 289.2960 1.26 29 290.2764 0.40 9 291.3021 1.42 33 292.3095 0.61 14 292.6558 0.11 3 293.2844 1.65 38 294.2845 0.64 15 295.2895 2.71 63 296.3166 1.84 43 297.2987 2.14 50 298.2966 0.76 18 299.2963 2.83 66 300.2899 0.70 16 301.2697 0.90 21 302.2842 0.42 10 303.2425 1.10 26 304.3168 0.46 11 305.2740 1.25 29 306.2940 0.45 10 306.7353 0.11 3 307.2876 1.57 37 308.2955 0.75 17 309.3005 4.64 108 310.2963 0.66 15 311.2845 1.48 35 312.3011 1.08 25 313.2960 1.24 29 314.2628 0.33 8 315.2330 0.61 14 316.2958 0.43 10 316.6752 0.11 3 317.3040 0.98 23 318.3061 0.46 11 319.2818 1.56 36 320.3204 0.84 20 321.2995 2.19 51 322.3323 0.52 12 323.2867 0.77 18 324.3182 1.70 40 325.3060 1.74 41 325.7426 0.12 3 326.3473 0.38 9 327.2868 0.82 19 327.8100 0.08 2 328.3191 0.23 5 329.2934 0.44 10 330.3056 0.32 7 331.2976 0.96 22 332.2804 0.36 8 333.3057 1.00 23 334.3140 0.72 17 335.3356 2.38 55 336.3422 21.55 503 337.3347 2.12 49 338.3196 0.41 10 339.2858 0.45 10 340.3354 1.16 27 341.2910 0.30 7 342.2152 0.13 3 343.3031 0.46 11 343.7496 0.04 1 344.3251 0.26 6 345.3096 0.67 16 346.3430 0.57 13 347.3434 1.33 31 348.3457 0.78 18 349.3418 4.54 106 350.3648 0.88 21 351.3487 1.20 28 352.3326 7.59 177 353.3278 0.96 22 354.3042 0.14 3 355.3170 0.27 6 356.3630 0.15 3 357.3446 0.27 6 358.2380 0.24 6 358.6478 0.12 3 359.3160 1.01 24 359.7243 0.10 2 360.3848 0.93 22 361.3654 1.87 44 362.3554 1.30 30 363.3735 1.97 46 364.3397 0.59 14 365.3328 1.44 34 366.3528 0.65 15 367.3777 0.35 8 368.3382 0.22 5 369.3255 0.18 4 369.8035 0.06 1 370.4739 0.08 2 371.3795 1.06 25 371.8560 0.04 1 372.3341 0.38 9 372.5472 0.15 3 373.3757 0.86 20 374.3542 0.91 21 375.3756 2.32 54 376.3749 1.51 35 377.3921 1.16 27 378.3555 0.23 5 379.3459 0.90 21 380.3837 0.13 3 381.4516 0.15 3 381.7072 0.07 2 382.3257 0.12 3 383.4270 0.37 9 384.3423 0.69 16 385.3744 0.35 8 386.4193 0.49 11 387.3933 1.05 24 388.3706 0.82 19 389.3891 1.62 38 390.3666 0.59 14 391.3633 1.16 27 391.8276 0.09 2 392.3805 0.88 21 393.3394 0.16 4 393.8260 0.07 2 394.4517 0.14 3 395.3967 0.26 6 395.7412 0.10 2 396.3228 0.15 3 397.3959 0.51 12 398.3586 0.16 4 399.3688 0.29 7 400.3791 0.25 6 401.3800 1.13 26 402.4190 1.87 44 403.4265 5.44 127 404.4215 2.39 56 405.4039 1.03 24 406.4117 0.19 4 406.7203 0.07 2 407.4229 0.14 3 407.7346 0.07 2 408.3913 0.12 3 409.3412 0.34 8 410.3960 0.17 4 411.3940 1.03 24 412.4222 0.42 10 413.4062 0.46 11 414.3983 0.22 5 415.4173 0.39 9 416.4175 0.24 6 417.4257 1.48 35 418.4261 2.11 49 419.4360 3.55 83 420.4287 3.19 74 421.4531 0.13 3 422.5203 0.15 3 423.3994 0.41 10 424.4194 0.97 23 425.4284 0.50 12 426.4429 1.70 40 427.0560 0.10 2 427.4494 0.36 8 428.4591 0.29 7 428.8195 0.10 2 429.4310 0.69 16 430.3872 0.17 4 431.4384 0.45 10 432.4026 1.98 46 433.4018 0.76 18 433.9536 0.07 2 434.3773 0.09 2 434.9197 0.03 1 435.4193 0.18 4 436.3271 0.06 1 436.8948 0.10 2 437.4436 0.55 13 438.4258 6.59 154 439.4160 0.32 7 439.9476 0.10 2 440.4317 0.20 5 441.4379 0.32 7 442.3698 0.13 3 443.3177 0.06 1 444.3669 0.28 7 445.4764 0.38 9 446.4815 0.18 4 447.4138 0.38 9 448.4254 2.37 55 449.4482 0.21 5 449.8726 0.08 2 450.4141 0.19 4 450.9176 0.06 1 451.4243 0.27 6 452.3761 0.10 2 453.4198 0.16 4 454.2593 0.15 3 455.4156 0.39 9 456.5373 0.16 4 457.4435 0.90 21 458.3434 0.20 5 459.4653 0.23 5 460.4114 0.19 4 461.3695 0.42 10 462.2652 0.14 3 463.3666 0.35 8 463.9475 0.11 3 464.4967 0.71 17 465.4607 1.86 43 467.2289 0.27 6 469.9934 0.41 10 471.3885 0.62 14 473.3904 0.46 11 474.9791 0.73 17 476.4793 0.48 11 477.4664 0.89 21 478.4471 0.77 18 479.5088 0.25 6 480.5610 0.16 4 481.4977 0.23 5 482.3615 0.13 3 483.4488 0.51 12 484.4252 0.36 8 488.3872 2.17 51 490.5062 1.93 45 491.4753 6.34 148 492.4872 4.25 99 493.2917 0.38 9 493.9014 0.22 5 495.0291 0.13 3 495.4932 0.17 4 495.7578 0.05 1 496.3502 0.10 2 497.0519 0.11 3 497.5319 0.29 7 498.4888 0.55 13 499.4838 0.61 14 500.4408 0.16 4 501.4581 0.16 4 502.5166 0.34 8 504.4834 42.84 999 505.4946 1.35 31 506.4916 0.17 4 507.1415 0.11 3 507.9706 0.06 1 508.5445 0.06 1 509.4624 0.18 4 510.4597 0.51 12 511.4554 0.32 7 512.4576 0.16 4 513.4709 0.27 6 514.5445 0.09 2 515.3596 0.18 4 515.6523 0.09 2 516.0192 0.04 1 516.4875 0.14 3 516.7485 0.06 1 517.0538 0.02 0 517.6360 0.07 2 518.1233 0.08 2 518.5884 0.06 1 518.8779 0.01 0 519.5741 0.05 1 520.1168 0.03 1 520.3937 0.02 0 521.3684 0.12 3 521.5900 0.07 2 522.0821 0.03 1 522.4192 0.05 1 523.4431 0.16 4 524.5604 0.18 4 525.4673 0.44 10 526.5151 0.69 16 527.4522 0.39 9 528.4400 0.24 6 529.0906 0.11 3 529.5735 0.15 3 530.6168 0.11 3 531.2802 0.06 1 531.7932 0.07 2 532.2936 0.08 2 533.5144 0.13 3 535.1170 0.18 4 537.0571 0.17 4 538.4430 0.18 4 539.5233 0.77 18 540.5134 0.78 18 541.4338 1.44 34 542.4683 0.59 14 542.8628 0.17 4 543.5457 0.15 3 544.5153 0.15 3 545.4058 0.13 3 546.4485 0.18 4 547.5038 0.29 7 548.3581 0.23 5 549.5435 0.20 5 551.3837 1.68 39 552.4758 0.34 8 553.4650 0.98 23 554.4907 0.97 23 555.5497 1.31 31 556.5612 1.62 38 558.1769 0.62 14 559.2044 0.51 12 566.5297 23.09 538 567.5733 6.67 156 568.5505 3.93 92 569.5421 40.94 955 584.4239 99.96 999 587.9570 4.80 112 589.0240 1.96 46 590.7925 0.70 16 //