MassBank Record: CA000042



 beta-Cryptoxathin-5',8'-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: CA000042
RECORD_TITLE: beta-Cryptoxathin-5',8'-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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000042.jpg

CH$NAME: beta-Cryptoxathin-5',8'-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: CC(C=CC=C(C)C(C=3)OC(C32)(CCCC(C)(C)2)C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t34-,36?,40-/m1/s1 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$FOCUSED_ION: BASE_PEAK 488.4504 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4504). set 999 for peak(m/z=568.2918,rel=1543).
PK$SPLASH: splash10-014r-2921120000-cc388403e737a66996ea PK$NUM_PEAK: 552 PK$PEAK: m/z int. rel.int. 12.9998 0.01 0 14.0182 0.02 0 15.0317 0.11 2 22.9970 0.02 0 25.0074 0.02 0 26.0288 0.20 3 27.0346 1.43 22 28.0379 0.16 2 29.0452 1.76 27 30.0297 0.02 0 31.0193 0.14 2 36.2908 0.01 0 37.0266 0.15 2 37.4504 0.01 0 38.0272 0.40 6 39.0395 3.96 61 40.0440 0.53 8 40.3554 0.01 0 40.5719 0.02 0 41.0551 9.05 140 42.0521 0.24 4 43.0439 12.28 190 44.0547 0.14 2 45.0546 0.24 4 47.8065 0.01 0 47.9878 0.01 0 48.1922 0.01 0 49.0357 0.08 1 49.3649 0.01 0 50.0306 0.92 14 51.0392 2.32 36 52.0446 1.11 17 53.0534 4.61 71 54.0609 0.26 4 54.4278 0.01 0 55.0681 13.34 206 56.0725 0.37 6 57.0831 3.98 61 57.4820 0.02 0 58.0721 0.06 1 58.5805 0.01 0 59.0669 0.69 11 60.0499 0.02 0 61.0361 0.10 2 62.0304 0.61 9 63.0475 1.93 30 63.6575 0.03 0 64.0559 0.47 7 65.0577 4.15 64 66.0707 0.90 14 67.0733 6.55 101 68.0689 0.30 5 69.0850 15.04 232 70.0818 0.33 5 71.0737 1.54 24 72.0507 0.03 0 72.2738 0.01 0 72.6387 0.01 0 73.0590 0.07 1 74.0388 0.58 9 75.0647 0.83 13 76.0434 0.51 8 77.0560 12.15 188 78.0680 2.59 40 79.0705 12.92 199 80.0747 2.42 37 81.0856 12.37 191 82.0816 0.45 7 83.0931 5.08 78 83.7638 0.02 0 84.0794 0.14 2 85.0860 3.75 58 85.5992 0.01 0 86.0597 0.23 4 86.5792 0.01 0 87.0562 0.40 6 88.0627 0.22 3 89.0705 1.36 21 90.0614 0.53 8 91.0841 27.29 421 92.0861 2.73 42 93.1020 20.70 320 94.1056 1.40 22 95.1017 22.06 341 96.0960 0.66 10 96.6361 0.02 0 97.1080 1.15 18 98.0608 0.17 3 98.4284 0.02 0 99.0768 0.24 4 99.5811 0.01 0 100.0766 0.06 1 101.1006 0.43 7 102.0754 1.38 21 103.0888 4.62 71 104.1001 2.24 35 105.1028 34.08 526 106.1112 3.87 60 107.1164 17.64 272 108.1010 4.10 63 109.1138 11.12 172 110.1031 0.43 7 110.6296 0.02 0 111.1153 1.05 16 112.1105 0.11 2 113.1033 0.36 6 114.0695 0.43 7 115.0720 13.06 202 116.0828 4.95 76 117.0897 14.02 216 118.0886 2.94 45 119.1025 32.00 494 120.1016 4.01 62 121.1036 18.38 284 122.0893 3.13 48 123.1007 8.67 134 124.0945 0.35 5 125.0964 0.73 11 126.0602 0.68 10 127.0714 4.69 72 128.0690 15.02 232 129.0746 18.17 281 130.0801 6.94 107 131.0855 19.95 308 132.0907 4.46 69 133.0999 17.24 266 134.0965 2.37 37 135.0942 16.91 261 136.0868 2.40 37 137.1012 2.50 39 138.0614 0.39 6 139.0614 1.93 30 140.0776 0.89 14 141.0742 12.73 197 142.0843 12.26 189 143.0884 22.52 348 144.0978 7.36 114 145.1040 25.05 387 146.1085 3.04 47 147.1111 11.19 173 148.1021 1.87 29 149.1150 21.38 330 150.1052 1.24 19 151.1116 1.99 31 152.0867 5.26 81 153.0921 7.28 112 154.1041 3.87 60 155.1099 14.79 228 156.1208 9.38 145 157.1283 22.86 353 158.1367 4.70 73 159.1404 13.71 212 160.1392 2.32 36 161.1416 6.38 99 162.1421 1.49 23 163.1518 4.95 76 164.1581 6.98 108 165.1524 35.17 543 166.1333 4.76 73 167.1376 9.65 149 168.1440 4.39 68 169.1494 14.59 225 170.1555 5.73 88 171.1553 13.15 203 172.1558 3.06 47 173.1627 8.94 138 174.1603 1.50 23 175.1686 6.00 93 176.1207 1.30 20 177.1630 11.87 183 178.1178 6.03 93 179.1216 9.46 146 180.1290 4.25 66 181.1256 11.71 181 182.1371 4.72 73 183.1392 13.57 210 184.1448 3.49 54 185.1468 7.89 122 186.1407 1.92 30 187.1453 4.30 66 188.1362 0.83 13 189.1234 4.40 68 190.1254 1.78 27 191.1424 11.96 185 192.1356 6.19 96 193.1250 8.74 135 194.1308 4.35 67 195.1328 11.45 177 196.1469 3.48 54 197.1457 10.29 159 198.1306 2.12 33 199.1507 5.38 83 200.1467 1.24 19 201.1505 3.30 51 202.1072 2.84 44 203.1380 5.41 84 204.1433 1.82 28 205.1679 27.11 419 206.1381 3.65 56 207.1377 6.88 106 208.1522 2.99 46 209.1484 7.85 121 210.1509 2.10 32 211.1611 5.40 83 212.1645 1.62 25 213.1640 3.03 47 214.1655 0.86 13 215.1514 3.98 61 216.1493 1.73 27 217.1652 4.80 74 218.1887 3.77 58 219.1604 4.54 70 220.1732 2.29 35 221.1762 5.06 78 222.1870 1.82 28 223.1879 5.03 78 224.1966 1.43 22 225.2043 3.23 50 226.1802 1.29 20 227.2003 2.26 35 228.1727 1.31 20 229.1747 2.89 45 230.1821 1.25 19 231.2045 4.93 76 232.1922 1.48 23 233.1906 3.44 53 234.2083 1.53 24 235.2074 3.78 58 236.2097 1.19 18 237.2008 3.10 48 238.2142 1.15 18 239.2045 2.39 37 240.2098 0.92 14 241.2052 3.09 48 242.1848 1.07 17 243.2102 3.22 50 244.2081 0.92 14 245.2005 2.18 34 246.2005 0.97 15 247.2082 2.75 42 248.2427 0.94 15 249.2188 2.49 38 250.2275 0.77 12 251.2277 2.06 32 252.2180 1.13 17 253.2188 2.04 31 254.1921 0.74 11 255.2297 3.57 55 256.2338 1.43 22 257.2324 2.33 36 258.2518 1.77 27 259.2230 1.84 28 260.2224 0.58 9 261.2237 1.88 29 262.2252 0.52 8 263.2343 1.59 25 264.2541 0.86 13 265.2314 1.68 26 266.2370 0.65 10 267.2444 2.17 34 268.2698 0.80 12 269.2615 3.28 51 270.2697 1.92 30 271.2826 3.58 55 272.2705 0.73 11 273.2497 1.20 19 274.2513 0.45 7 275.2399 1.36 21 276.2184 0.64 10 277.2015 1.27 20 278.2676 0.35 5 279.2735 1.20 19 280.2500 0.52 8 281.2726 2.51 39 282.2837 1.28 20 283.2831 5.72 88 284.2887 1.54 24 285.2887 1.41 22 286.2682 0.37 6 287.2715 0.82 13 288.2781 0.31 5 289.2701 1.05 16 290.2666 0.31 5 291.2753 1.04 16 292.2723 0.35 5 293.2695 1.41 22 294.2937 0.52 8 295.2780 2.49 38 296.2878 1.70 26 297.2815 1.52 23 298.2784 0.40 6 299.2444 0.56 9 300.2462 0.20 3 301.2393 0.58 9 302.2533 0.31 5 303.2557 0.72 11 304.2791 0.77 12 305.2626 0.77 12 306.2523 0.26 4 307.2615 1.48 23 308.2798 0.61 9 309.2864 4.23 65 310.2769 0.47 7 311.2824 0.53 8 312.2837 0.54 8 313.2659 0.45 7 314.3255 0.23 4 315.2650 0.65 10 316.2269 0.30 5 317.2544 0.66 10 318.2926 0.30 5 319.2714 1.08 17 320.2831 0.51 8 321.2787 2.05 32 322.2908 0.46 7 323.3136 0.50 8 324.3395 0.16 2 325.2658 0.29 4 325.6292 0.05 1 326.3352 0.08 1 327.2664 0.34 5 328.3362 0.16 2 329.2945 0.47 7 330.3021 0.18 3 331.2651 0.66 10 332.2834 0.30 5 333.3029 1.22 19 334.3091 0.56 9 335.3154 2.07 32 336.3116 30.91 477 337.3153 1.46 23 338.3281 0.28 4 339.2070 0.22 3 339.6793 0.04 1 340.3409 0.12 2 340.6165 0.06 1 341.2901 0.26 4 342.2857 0.15 2 343.2755 0.46 7 344.3266 0.17 3 345.3107 0.74 11 346.3412 0.43 7 347.3063 1.40 22 348.3133 0.99 15 349.3264 5.27 81 350.3486 0.59 9 351.3292 0.37 6 352.2875 0.35 5 353.2908 0.20 3 353.8402 0.03 0 354.3942 0.07 1 355.3112 0.22 3 355.7368 0.04 1 356.3731 0.49 8 357.3068 0.35 5 358.3332 0.25 4 359.3039 0.69 11 360.3255 0.50 8 361.3277 1.64 25 362.3376 1.89 29 363.3491 1.04 16 364.3309 0.18 3 365.3068 0.16 2 367.4116 0.13 2 368.2757 0.05 1 369.3643 0.29 4 370.3125 0.21 3 371.3116 0.40 6 372.3663 0.26 4 373.3452 1.58 24 374.3598 0.60 9 375.3566 2.51 39 376.3654 2.37 37 377.3520 0.34 5 378.2953 0.08 1 379.3299 0.10 2 380.3004 0.06 1 381.3578 0.13 2 382.3688 0.40 6 383.3382 0.19 3 384.2583 0.16 2 385.3116 0.25 4 386.3921 0.58 9 387.3619 0.74 11 388.3797 1.30 20 389.3482 0.90 14 390.3903 0.21 3 391.3770 0.14 2 392.3159 0.07 1 393.3808 0.10 2 394.3379 0.07 1 395.3671 0.29 4 396.4218 0.24 4 397.4392 0.12 2 398.3863 0.09 1 399.3529 0.25 4 400.3766 0.18 3 401.3900 1.00 15 402.3974 4.99 77 403.4170 3.20 49 404.4112 14.71 227 405.2939 0.25 4 406.3517 0.16 2 407.3573 0.31 5 408.4048 0.14 2 409.4196 0.36 6 410.3865 0.21 3 411.3117 0.09 1 413.3000 0.37 6 414.4185 0.24 4 415.3815 0.93 14 416.4194 0.44 7 417.3751 0.54 8 418.4267 0.18 3 418.7458 0.05 1 419.4260 0.11 2 420.3460 0.07 1 421.4619 0.24 4 422.4065 8.89 137 423.3885 0.29 4 424.3391 0.09 1 424.9246 0.04 1 425.4142 0.18 3 426.3995 0.07 1 427.3714 0.14 2 428.4392 0.33 5 429.4218 0.49 8 430.3820 0.18 3 431.4128 0.43 7 432.3911 5.75 89 433.3995 0.19 3 433.7337 0.08 1 434.4335 0.11 2 435.3612 0.39 6 436.0641 0.06 1 436.4253 0.08 1 436.8660 0.02 0 437.5300 0.05 1 438.3170 0.09 1 438.7458 0.03 0 439.3455 0.07 1 439.6049 0.05 1 440.3110 0.14 2 441.3982 0.21 3 442.1689 0.07 1 443.2967 0.10 2 443.9806 0.03 0 444.4456 0.17 3 445.3726 0.33 5 446.3701 0.14 2 447.3678 0.16 2 448.4225 1.10 17 449.4129 0.91 14 450.2847 0.07 1 451.2707 0.09 1 451.8230 0.07 1 453.2714 0.25 4 458.6976 0.63 10 460.3276 0.44 7 461.4239 0.85 13 462.4377 0.30 5 463.4367 0.13 2 464.4867 0.07 1 465.3973 0.09 1 466.4625 0.09 1 467.5518 0.13 2 472.4487 2.26 35 474.4212 1.94 30 475.4510 9.41 145 476.4450 3.96 61 476.9690 0.33 5 477.8745 0.17 3 479.5789 0.07 1 480.4439 0.10 2 481.3916 0.15 2 483.3923 0.17 3 483.8318 0.06 1 486.4477 0.76 12 488.4504 64.70 999 489.4422 0.91 14 490.3650 0.18 3 491.3388 0.09 1 492.1056 0.07 1 492.4913 0.05 1 493.4098 0.10 2 493.9876 0.06 1 494.4393 0.05 1 495.4285 0.10 2 495.9388 0.03 0 496.5062 0.06 1 497.3438 0.12 2 498.4833 0.10 2 498.8076 0.05 1 499.5282 0.07 1 500.5162 0.07 1 501.6033 0.05 1 502.2775 0.02 0 503.1891 0.04 1 504.0195 0.02 0 504.5016 0.05 1 504.8080 0.02 0 505.4914 0.07 1 506.4467 0.05 1 506.6344 0.02 0 507.4621 0.08 1 508.4445 0.11 2 509.4510 0.22 3 510.4704 0.15 2 510.7581 0.06 1 511.4489 0.18 3 512.0168 0.03 0 512.5534 0.16 2 513.4856 0.12 2 513.9142 0.05 1 514.4763 0.16 2 514.9244 0.03 0 515.4625 0.04 1 516.0771 0.04 1 516.7502 0.05 1 517.4907 0.05 1 519.4022 0.11 2 519.9180 0.08 1 520.4323 0.09 1 521.3738 0.11 2 521.7277 0.05 1 522.3890 0.11 2 522.7159 0.05 1 523.4867 0.29 4 524.4975 1.02 16 525.4588 0.31 5 526.4487 1.05 16 527.3636 0.14 2 527.9787 0.09 1 528.3192 0.06 1 528.7227 0.05 1 529.0962 0.02 0 529.7638 0.06 1 531.2010 0.08 1 532.5033 0.15 2 533.3000 0.11 2 535.2507 0.81 13 536.4332 0.18 3 537.4507 1.00 15 538.4833 0.74 11 539.4709 0.70 11 540.4060 0.30 5 550.4775 22.92 354 551.5018 3.39 52 552.5216 3.43 53 553.5062 34.66 535 568.2918 99.96 999 573.7010 0.79 12 //