MassBank Record: CA000044



 beta-Cryptoxathin-5,6,5',8'-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: CA000044
RECORD_TITLE: beta-Cryptoxathin-5,6,5',8'-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] CA000044.jpg

CH$NAME: beta-Cryptoxathin-5,6,5',8'-diepoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: CC(C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C CH$IUPAC: InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,38+,39+,40-/m0/s1 CH$LINK: NIKKAJI J2.394.389A SP$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 504.4738 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4738). set 999 for peak(m/z=584.3764,rel=2114).
PK$SPLASH: splash10-067l-2931020000-f5e73839eba8457cf479 PK$NUM_PEAK: 583 PK$PEAK: m/z int. rel.int. 1.6868 0.01 0 12.0079 0.01 0 13.0155 0.02 0 13.9912 0.04 1 15.0356 0.20 4 19.0161 0.02 0 22.5204 0.01 0 23.0160 0.08 2 24.0682 0.01 0 25.0284 0.02 0 26.0315 0.20 4 27.0361 1.65 35 28.0395 0.22 5 29.0476 1.50 32 30.0479 0.03 1 31.0287 0.14 3 37.0153 0.14 3 38.0305 0.40 8 39.0409 4.01 85 40.0395 0.56 12 41.0556 9.04 191 42.0435 0.37 8 43.0368 30.17 638 44.0407 0.32 7 45.0428 0.34 7 47.0055 0.01 0 48.2753 0.01 0 49.0350 0.10 2 50.0299 0.84 18 51.0365 2.35 50 52.0502 0.90 19 53.0520 5.04 107 54.0640 0.26 5 55.0649 12.95 274 56.0769 0.39 8 57.0821 4.52 96 58.0608 0.15 3 58.3658 0.01 0 59.0684 0.97 21 60.0612 0.07 1 61.0462 0.14 3 62.0350 0.70 15 63.0496 1.98 42 64.0463 0.51 11 64.3753 0.02 0 65.0607 4.11 87 66.0668 1.08 23 67.0707 6.42 136 67.5898 0.01 0 68.0721 0.43 9 69.0772 17.51 370 70.0696 0.42 9 71.0642 2.97 63 72.0214 0.06 1 72.4128 0.02 0 73.0997 0.09 2 74.0378 0.53 11 74.3662 0.02 0 75.0678 0.93 20 76.0352 0.44 9 76.3488 0.05 1 77.0575 12.89 273 78.0570 2.69 57 79.0673 13.01 275 80.0689 2.56 54 81.0838 11.52 244 82.0687 0.61 13 82.5820 0.02 0 83.0854 6.87 145 83.7153 0.02 0 84.0731 0.21 4 85.0794 4.29 91 86.0390 0.25 5 87.0597 4.31 91 88.0630 0.26 5 89.0728 1.34 28 90.0420 0.56 12 91.0836 27.58 583 92.0912 3.17 67 93.0984 21.08 446 94.1025 1.70 36 95.0959 23.93 506 96.0981 1.12 24 97.0983 2.28 48 97.7147 0.03 1 98.0691 0.34 7 98.5854 0.01 0 99.1008 0.32 7 100.0935 0.08 2 101.0826 0.59 12 101.5551 0.11 2 102.0846 1.55 33 103.0872 4.97 105 104.0945 2.54 54 105.1023 33.91 717 106.1036 3.71 78 107.1164 18.72 396 108.1013 4.09 86 109.1070 14.54 307 110.1103 0.57 12 111.0971 1.87 40 112.0617 0.20 4 113.0867 1.09 23 114.0853 0.67 14 115.0812 14.65 310 116.0829 5.22 110 117.0876 14.11 298 118.0895 3.17 67 119.0986 29.92 633 120.0979 4.06 86 121.1014 21.13 447 122.0850 4.59 97 123.0956 13.14 278 124.0933 0.89 19 125.0781 5.90 125 126.0599 0.85 18 127.0788 5.43 115 128.0674 16.88 357 129.0732 19.09 404 130.0830 7.96 168 131.0884 20.22 428 132.0806 4.75 100 133.0942 17.41 368 134.0873 2.76 58 135.0831 19.71 417 136.0800 4.50 95 137.0918 3.92 83 138.0655 0.45 10 139.0737 2.79 59 140.0874 1.07 23 141.0702 13.98 296 142.0817 13.83 292 143.0855 23.68 501 144.0976 7.99 169 145.0977 26.51 561 146.0943 3.88 82 147.0949 13.61 288 148.0936 2.69 57 149.1005 23.15 490 150.1011 1.70 36 151.0879 6.47 137 152.0815 6.26 132 153.0938 8.15 172 154.1010 4.30 91 155.1077 16.18 342 156.1109 10.14 214 157.1193 24.14 510 158.1243 5.10 108 159.1330 16.71 353 160.1263 2.92 62 161.1338 9.25 196 162.1406 2.95 62 163.1379 7.92 167 164.1449 7.13 151 165.1422 38.18 807 166.1270 5.65 119 167.1304 10.97 232 168.1315 4.49 95 169.1509 15.58 329 170.1504 6.07 128 171.1520 14.47 306 172.1530 3.30 70 173.1561 9.33 197 174.1495 1.95 41 175.1526 7.13 151 176.1369 1.73 37 177.1593 15.37 325 178.1225 7.09 150 179.1193 11.08 234 180.1288 6.94 147 181.1345 17.09 361 182.1393 5.25 111 183.1433 13.95 295 184.1479 4.21 89 185.1426 9.55 202 186.1395 2.85 60 187.1399 5.46 115 188.1259 1.62 34 189.1276 6.46 137 190.1345 2.83 60 191.1343 15.59 330 192.1393 8.10 171 193.1252 13.14 278 194.1208 4.29 91 195.1290 11.59 245 196.1333 4.10 87 197.1351 11.56 244 198.1374 2.91 62 199.1373 6.89 146 200.1240 1.89 40 201.1417 3.93 83 202.1112 3.17 67 203.1315 6.47 137 204.1355 2.34 49 205.1583 27.78 587 206.1359 4.22 89 207.1339 8.21 174 208.1460 3.95 84 209.1389 8.67 183 210.1566 2.91 62 211.1550 7.12 151 212.1554 2.42 51 213.1471 4.67 99 214.1775 1.20 25 215.1563 5.40 114 216.1601 2.06 44 217.1690 5.87 124 218.1752 5.24 111 219.1620 4.86 103 220.1599 2.80 59 221.1721 10.26 217 222.1740 2.25 48 223.1855 5.75 122 224.1944 2.13 45 225.1945 4.55 96 226.1827 1.73 37 227.1867 3.01 64 228.1818 1.66 35 229.1774 3.83 81 230.1888 1.51 32 231.2024 6.85 145 232.1893 2.06 44 233.1904 4.40 93 234.1934 2.73 58 235.1938 4.41 93 236.2099 1.42 30 237.2094 3.79 80 238.2140 1.78 38 239.2004 3.21 68 240.2335 3.78 80 241.2207 4.00 85 242.2097 1.23 26 243.2084 3.93 83 244.1997 1.26 27 245.2037 2.61 55 246.2065 1.39 29 247.2128 4.16 88 248.2039 1.15 24 249.2155 3.29 70 250.2181 1.17 25 251.2195 2.69 57 252.2321 1.33 28 253.2156 2.76 58 254.2258 1.03 22 255.2285 3.94 83 256.2269 1.84 39 257.2315 3.24 69 258.2579 2.42 51 259.2226 2.34 49 260.2480 0.80 17 261.2273 2.06 44 262.2037 0.65 14 263.2332 2.34 49 264.2242 1.20 25 265.2357 2.41 51 266.2646 0.83 18 267.2409 2.28 48 268.2501 1.72 36 269.2628 3.85 81 270.2493 2.49 53 271.2703 5.16 109 272.2527 1.04 22 273.2524 1.73 37 274.2572 1.12 24 275.2457 1.36 29 276.2786 0.53 11 277.2667 1.91 40 278.2877 0.68 14 279.2794 1.93 41 280.2573 0.63 13 281.2760 2.91 62 282.2700 1.84 39 283.2861 6.84 145 284.2931 1.27 27 285.2629 1.52 32 286.2845 1.14 24 287.2751 2.26 48 288.2737 0.47 10 289.2601 1.33 28 290.2686 0.62 13 291.2646 1.60 34 292.2892 0.82 17 293.2735 2.20 47 294.2783 0.73 15 295.2880 2.71 57 296.2917 1.79 38 297.2893 2.37 50 298.2669 0.88 19 299.2775 2.49 53 299.8306 0.08 2 300.2774 0.48 10 301.2807 0.76 16 301.7121 0.07 1 302.2826 0.38 8 303.2394 1.21 26 303.7648 0.06 1 304.2887 0.56 12 305.2772 1.22 26 306.2924 0.46 10 307.2689 1.49 32 308.2908 1.02 22 309.2817 4.86 103 310.2384 0.72 15 311.2595 1.16 25 312.2995 0.59 12 313.2630 0.89 19 313.8036 0.11 2 314.2832 0.30 6 315.2502 0.62 13 316.3162 0.28 6 317.2930 1.04 22 318.2732 0.51 11 319.2802 1.51 32 320.2890 0.99 21 321.2838 2.51 53 322.3072 0.86 18 323.2851 0.93 20 324.3120 1.58 33 325.2730 1.24 26 326.2908 0.33 7 327.2726 0.76 16 328.3018 0.16 3 329.3154 0.62 13 330.2868 0.30 6 331.2662 0.85 18 332.2929 0.38 8 333.2947 1.31 28 334.3029 0.96 20 335.3137 2.33 49 336.3186 28.41 601 337.3175 2.43 51 338.3620 0.41 9 339.3109 0.38 8 340.3119 1.01 21 341.3083 0.36 8 342.2969 0.11 2 343.2936 0.63 13 344.2921 0.20 4 345.2671 0.65 14 346.3272 0.54 11 347.2837 1.44 30 348.3599 1.09 23 349.3261 5.50 116 350.3255 0.94 20 351.3361 0.94 20 352.3169 4.49 95 353.3042 0.75 16 354.3341 0.14 3 355.3107 0.25 5 357.0137 0.31 7 358.2900 0.24 5 359.3334 0.83 18 360.3422 0.71 15 361.3370 1.72 36 362.3350 1.04 22 363.3372 1.81 38 363.8006 0.18 4 364.3428 0.42 9 365.3138 0.96 20 366.3260 0.42 9 366.7580 0.05 1 367.3494 0.21 4 368.3792 0.19 4 369.3255 0.28 6 369.7830 0.06 1 370.3635 0.19 4 371.3401 0.64 14 372.3625 0.16 3 373.3473 1.11 23 374.3337 0.97 21 375.3503 2.20 47 376.3449 0.91 19 377.3527 1.09 23 378.3382 0.35 7 379.3664 0.89 19 380.2701 0.10 2 380.5194 0.04 1 381.2276 0.19 4 382.3493 0.10 2 382.8447 0.08 2 383.4396 0.29 6 384.3280 0.61 13 385.2986 0.44 9 386.3546 0.49 10 387.3807 1.01 21 388.3375 0.63 13 389.3749 1.40 30 390.3335 0.46 10 391.3743 0.89 19 392.3489 1.18 25 393.3679 0.23 5 393.6665 0.08 2 394.4075 0.11 2 395.3350 0.42 9 396.3559 0.11 2 397.3643 0.44 9 398.3539 0.24 5 399.3435 0.40 8 400.4297 0.27 6 401.3784 1.06 22 402.3779 1.34 28 403.3917 4.37 92 404.4326 2.04 43 405.3754 1.39 29 405.7947 0.15 3 406.3706 0.16 3 407.4023 0.10 2 408.4024 0.09 2 409.3948 0.36 8 410.3770 0.20 4 411.3924 0.75 16 411.8662 0.06 1 412.4032 0.51 11 413.3794 0.43 9 414.3541 0.16 3 414.5421 0.07 1 415.3842 0.48 10 416.3464 0.20 4 417.3719 0.92 19 418.3913 2.50 53 419.4107 2.44 52 420.4002 3.72 79 421.4578 0.18 4 422.4049 0.15 3 423.3789 0.40 8 423.8596 0.05 1 424.4162 0.71 15 425.3699 0.19 4 426.4003 1.92 41 427.4731 0.26 5 428.4560 0.32 7 429.3979 0.63 13 430.3604 0.21 4 431.3783 0.47 10 432.3963 1.47 31 433.3733 0.67 14 433.8208 0.07 1 434.4137 0.09 2 434.9149 0.04 1 435.4178 0.15 3 436.3840 0.13 3 437.4420 0.44 9 438.3847 7.67 162 439.4034 0.51 11 439.9318 0.08 2 440.4190 0.26 5 441.4411 0.33 7 442.4822 0.12 3 443.4158 0.18 4 444.3416 0.23 5 445.3672 0.25 5 446.3976 0.29 6 447.4154 0.24 5 448.3890 1.91 40 449.3722 0.25 5 450.5233 0.18 4 450.9683 0.05 1 451.4734 0.17 4 451.8963 0.03 1 452.4094 0.29 6 453.3628 0.17 4 454.3591 0.22 5 455.4220 0.35 7 456.3646 0.28 6 457.4197 0.63 13 458.3815 0.24 5 459.4115 0.22 5 460.5144 0.11 2 461.4518 0.51 11 462.4377 0.18 4 463.3809 0.24 5 464.4476 0.67 14 465.4353 2.05 43 466.4231 0.14 3 467.3429 0.22 5 468.4480 0.41 9 469.3932 0.65 14 469.9364 0.31 7 471.3394 0.52 11 474.7114 0.65 14 476.3890 0.40 8 476.7614 0.14 3 477.4410 1.01 21 478.4377 0.86 18 479.3377 0.18 4 480.6039 0.15 3 481.3423 0.17 4 482.0255 0.14 3 483.2110 0.40 8 488.7455 3.17 67 491.4531 7.03 149 492.4555 4.45 94 493.2901 0.41 9 494.2182 0.24 5 495.4758 0.17 4 496.2060 0.13 3 496.5767 0.06 1 496.8460 0.03 1 497.3925 0.28 6 498.4793 0.41 9 499.4584 0.55 12 499.6818 0.27 6 500.4820 0.22 5 500.7165 0.13 3 501.6229 0.16 3 502.4992 0.32 7 503.4564 1.16 25 504.4738 47.24 999 505.4660 1.39 29 506.2411 0.11 2 507.2414 0.11 2 508.1450 0.05 1 508.5635 0.07 1 509.5163 0.19 4 510.5025 0.37 8 511.4411 0.29 6 512.0770 0.09 2 512.4528 0.13 3 512.7462 0.05 1 513.0380 0.03 1 513.5629 0.09 2 514.0069 0.07 1 514.5192 0.11 2 515.5368 0.19 4 515.9813 0.03 1 516.5286 0.07 1 517.1835 0.06 1 517.7720 0.09 2 518.3337 0.06 1 518.8099 0.06 1 519.9238 0.12 3 520.5361 0.06 1 521.2371 0.02 0 521.9381 0.08 2 522.3115 0.05 1 523.3702 0.16 3 524.5303 0.18 4 525.4515 0.34 7 526.4645 0.41 9 527.4522 0.31 7 527.8021 0.13 3 528.4352 0.21 4 529.4073 0.14 3 530.4094 0.19 4 530.8274 0.07 1 531.2723 0.07 1 531.6238 0.05 1 532.0355 0.09 2 533.0615 0.17 4 533.9594 0.11 2 534.7322 0.09 2 535.6586 0.09 2 536.4600 0.10 2 537.4024 0.17 4 538.4794 0.16 3 539.4932 0.64 14 540.5086 0.75 16 541.4370 1.34 28 542.4477 0.60 13 543.1971 0.16 3 544.4899 0.20 4 545.3076 0.15 3 545.9160 0.18 4 546.5229 0.18 4 547.2725 0.20 4 548.3707 0.34 7 549.2377 0.18 4 549.9699 0.23 5 551.3742 1.31 28 552.4219 0.25 5 553.4745 0.83 18 554.5398 1.03 22 555.5101 1.12 24 556.5073 0.84 18 566.5186 21.26 450 567.5258 5.99 127 568.4919 3.72 79 569.5310 41.86 885 584.3764 99.96 999 588.5095 3.27 69 589.6541 1.25 26 590.9872 0.62 13 591.5034 0.39 8 //