MassBank Record: CA000028



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

ACCESSION: CA000028
RECORD_TITLE: beta-Carotene-5,6,5'6'-diepoxide; 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] CA000028.jpg

CH$NAME: beta-Carotene-5,6,5'6'-diepoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(C(=CC=CC(=CC=CC=C(C=CC=C(C=CC(C43C)(C(CCC4)(C)C)O3)C)C)C)C)=CC(C21C)(C(CCC2)(C)C)O1 CH$IUPAC: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,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$FOCUSED_ION: BASE_PEAK 105.0736 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0736). set 999 for peak(m/z=568.3694,rel=3085).
PK$SPLASH: splash10-014i-2920010000-434016784a73b8847241 PK$NUM_PEAK: 649 PK$PEAK: m/z int. rel.int. 0.5352 0.01 0 9.2470 0.02 1 11.9535 0.02 1 13.0086 0.02 1 14.0161 0.05 2 15.0231 0.19 6 22.9833 0.04 1 24.9766 0.02 1 26.0134 0.30 9 27.0199 2.02 62 28.0312 0.20 6 29.0347 1.53 47 29.9712 0.01 0 31.0102 0.02 1 33.7851 0.01 0 36.0102 0.02 1 36.5695 0.01 0 37.0026 0.17 5 37.3243 0.01 0 38.0090 0.57 18 38.5068 0.01 0 39.0160 4.05 125 39.4472 0.01 0 39.6808 0.01 0 40.0275 0.50 15 40.3481 0.01 0 41.0323 10.39 321 41.6825 0.01 0 42.0271 0.31 10 43.0136 29.76 918 44.0083 0.10 3 44.3632 0.01 0 45.0240 0.31 10 46.7001 0.01 0 49.0004 0.08 2 49.2436 0.01 0 50.0118 1.14 35 51.0159 2.63 81 51.5686 0.01 0 52.0235 1.04 32 52.4638 0.01 0 53.0289 4.75 147 54.0466 0.24 7 54.5541 0.01 0 55.0402 12.68 391 55.5298 0.02 1 56.0537 0.31 10 57.0459 1.52 47 57.4540 0.01 0 58.0383 0.16 5 59.0423 0.45 14 59.3590 0.01 0 60.0218 0.02 1 60.4555 0.01 0 61.0162 0.16 5 62.0104 0.59 18 62.4730 0.01 0 63.0202 2.18 67 63.4955 0.02 1 64.0202 0.53 16 64.2746 0.03 1 64.5507 0.01 0 65.0313 3.89 120 65.4545 0.04 1 66.0429 0.78 24 67.0417 6.60 204 68.0587 0.27 8 68.4916 0.03 1 69.0554 29.92 923 70.0449 0.36 11 70.5354 0.02 1 71.0353 6.22 192 71.6881 0.01 0 72.0438 0.06 2 73.0214 0.10 3 73.1951 0.04 1 74.0108 0.62 19 75.0403 0.90 28 76.0102 0.52 16 77.0275 11.89 367 78.0331 2.43 75 79.0380 12.22 377 80.0445 1.48 46 80.4669 0.02 1 81.0477 11.72 362 82.0335 0.60 19 82.5086 0.02 1 83.0510 3.15 97 83.5842 0.01 0 84.0460 0.12 4 84.3315 0.02 1 85.0474 3.12 96 86.0286 0.24 7 87.0210 0.65 20 87.4972 0.01 0 88.0376 0.20 6 89.0388 1.42 44 90.0629 0.64 20 91.0497 25.55 789 92.0618 2.53 78 93.0659 16.58 512 94.0720 0.96 30 95.0681 15.36 474 96.0430 0.44 14 96.3468 0.02 1 97.0732 1.46 45 97.6210 0.03 1 98.0521 0.30 9 98.5932 0.02 1 99.0565 0.36 11 99.5411 0.01 0 100.0393 0.11 3 101.0266 0.53 16 101.3426 0.10 3 102.0592 1.52 47 103.0634 4.90 151 104.0630 2.22 69 105.0736 32.37 999 106.0768 3.16 98 107.0821 15.79 487 108.0749 1.88 58 109.0907 17.49 540 109.5872 0.08 2 110.0749 0.43 13 111.0953 2.17 67 112.0881 0.07 2 113.0771 1.95 60 113.5475 0.17 5 114.0529 0.57 18 115.0544 15.39 475 116.0533 5.49 169 117.0644 12.94 399 118.0529 2.69 83 119.0724 27.43 847 120.0664 2.54 78 121.0712 13.54 418 122.0599 2.25 69 123.0689 8.22 254 124.0493 0.26 8 124.5394 0.03 1 125.0868 1.29 40 126.0427 0.92 28 127.0501 6.34 196 128.0520 17.58 543 129.0525 19.16 591 130.0596 7.57 234 131.0598 18.65 576 132.0584 3.58 110 133.0705 16.89 521 134.0660 1.76 54 135.0667 12.47 385 136.0577 1.45 45 137.0637 1.97 61 137.6098 0.04 1 138.0624 0.39 12 139.0636 5.32 164 140.0908 1.12 35 141.0512 14.58 450 142.0570 14.63 452 143.0624 22.82 704 144.0675 7.84 242 145.0777 24.35 751 146.0764 2.92 90 147.0817 8.62 266 148.0726 1.23 38 149.0881 8.27 255 150.0878 1.09 34 151.0689 2.10 65 152.0649 6.22 192 153.0744 8.54 264 154.0876 4.56 141 155.0834 14.72 454 156.0899 9.55 295 157.0959 25.02 772 158.1056 4.69 145 159.1091 16.48 509 160.1148 1.61 50 161.1143 6.74 208 162.0934 0.96 30 163.1171 3.96 122 164.1317 3.11 96 165.1117 21.26 656 166.1010 4.93 152 167.1094 10.05 310 168.1256 4.76 147 169.1169 15.08 465 170.1230 6.09 188 171.1284 14.71 454 172.1247 2.46 76 173.1316 7.43 229 174.1250 1.23 38 174.5339 0.12 4 175.1304 3.51 108 176.0825 1.61 50 177.1319 7.32 226 178.0939 7.02 217 179.0991 10.81 334 180.0993 4.56 141 181.1031 11.47 354 182.1031 4.40 136 183.1067 12.48 385 184.1138 2.99 92 185.1171 8.64 267 186.1126 1.85 57 187.1086 4.03 124 188.0823 1.00 31 189.1009 4.60 142 190.0844 2.10 65 191.1013 8.44 260 192.0988 5.51 170 193.0969 9.33 288 194.1012 4.48 138 195.1033 11.04 341 196.1087 3.35 103 197.1089 9.76 301 198.1069 1.87 58 199.1226 5.71 176 199.6025 0.24 7 200.1172 1.23 38 201.1167 2.61 81 202.0835 3.47 107 203.1027 4.74 146 204.1138 1.85 57 205.1197 12.84 396 206.1087 3.30 102 207.1140 7.26 224 208.1156 3.01 93 209.1234 8.27 255 210.1229 1.73 53 211.1288 6.17 190 212.1598 1.23 38 213.1404 3.51 108 214.1274 0.85 26 215.1191 4.82 149 216.1229 1.78 55 217.1416 6.00 185 218.1390 2.99 92 219.1340 4.62 143 220.1439 2.40 74 221.1498 5.13 158 222.1533 1.78 55 223.1616 4.43 137 224.1630 0.96 30 224.5946 0.18 6 225.1750 3.34 103 226.1335 1.45 45 227.1580 2.16 67 228.1405 1.37 42 229.1600 3.02 93 230.1789 1.62 50 231.1822 4.23 131 232.1624 1.64 51 233.1650 3.66 113 234.1650 1.30 40 235.1668 3.55 110 236.1748 1.10 34 237.1818 2.86 88 238.1789 0.93 29 239.1719 2.56 79 240.1829 1.23 38 241.1723 2.43 75 242.1605 0.97 30 242.6408 0.08 2 243.1769 2.78 86 244.1702 1.15 35 245.1668 2.09 65 246.1916 1.08 33 247.1654 2.54 78 248.2012 0.80 25 249.2006 2.51 77 250.1797 0.90 28 251.1886 1.94 60 252.1786 0.88 27 253.1984 2.22 69 254.1847 0.72 22 254.5316 0.08 2 255.1900 2.66 82 256.1809 0.97 30 257.2000 2.18 67 258.2018 1.47 45 259.1921 1.87 58 260.1886 0.82 25 261.2060 1.99 61 262.2075 0.46 14 262.6479 0.07 2 263.2063 1.91 59 264.2276 0.66 20 265.2137 1.99 61 266.1486 0.48 15 267.1825 1.55 48 268.1960 0.71 22 269.2216 2.14 66 270.2210 1.61 50 271.2295 3.05 94 272.2086 0.52 16 272.5994 0.14 4 273.1907 1.26 39 274.2130 0.42 13 275.2236 1.22 38 276.1977 0.54 17 276.6376 0.11 3 277.2281 1.66 51 278.1790 0.45 14 279.2336 1.14 35 280.2515 0.63 19 281.2327 1.68 52 282.2467 0.82 25 283.2328 3.95 122 284.2251 0.83 26 285.2369 1.33 41 286.2652 0.38 12 287.2345 0.85 26 288.2544 0.28 9 289.2303 1.01 31 290.2077 0.35 11 291.2445 1.06 33 292.2135 0.29 9 293.2508 1.15 35 294.2277 0.41 13 295.2225 1.40 43 295.7185 0.09 3 296.2427 0.89 27 297.2173 1.79 55 298.2439 0.51 16 298.5862 0.11 3 299.2115 0.62 19 300.2311 0.24 7 301.2361 0.70 22 301.7002 0.06 2 302.2236 0.29 9 303.2261 0.86 27 304.2051 0.20 6 304.5834 0.04 1 305.2466 0.90 28 305.6680 0.05 2 306.2141 0.30 9 307.2575 0.98 30 308.2447 0.35 11 309.2366 1.97 61 310.2287 0.35 11 311.2016 0.48 15 311.7171 0.06 2 312.2624 0.19 6 313.2269 0.42 13 314.2256 0.15 5 314.6196 0.07 2 315.2276 0.46 14 316.3116 0.20 6 317.2544 0.63 19 318.2391 0.34 10 318.7583 0.09 3 319.2776 0.85 26 320.2537 0.37 11 321.2494 0.77 24 322.2452 0.35 11 323.2413 0.44 14 324.2985 0.34 10 324.6381 0.05 2 325.2339 0.28 9 325.8118 0.03 1 326.3124 0.23 7 327.2808 0.35 11 328.2405 0.11 3 329.2436 0.44 14 330.2304 0.15 5 330.6985 0.02 1 331.2890 0.55 17 332.2731 0.26 8 333.2495 0.56 17 334.2885 0.36 11 334.5699 0.13 4 335.2667 1.12 35 336.2808 7.99 247 337.2727 0.90 28 338.2871 0.28 9 339.2794 0.18 6 339.6891 0.05 2 340.3344 0.14 4 341.2912 0.22 7 341.6847 0.05 2 342.2630 0.15 5 343.2440 0.37 11 344.2594 0.12 4 345.3003 0.50 15 345.6806 0.03 1 346.3160 0.23 7 347.3080 0.63 19 347.7497 0.05 2 348.2808 0.33 10 349.2761 2.09 65 350.2955 0.38 12 351.3194 1.43 44 352.1047 0.08 2 352.5317 0.07 2 353.2977 0.18 6 354.1339 0.07 2 354.5103 0.05 2 355.2914 0.20 6 355.9023 0.09 3 356.3654 0.16 5 356.7195 0.03 1 357.2439 0.20 6 357.8296 0.03 1 358.3900 0.11 3 359.2784 0.38 12 359.6398 0.05 2 360.2700 0.42 13 361.3050 1.53 47 362.3282 0.75 23 363.3172 1.33 41 364.3437 0.12 4 365.3151 0.25 8 366.3493 0.09 3 366.6781 0.05 2 367.2791 0.18 6 367.7843 0.13 4 368.2852 0.13 4 369.3228 0.23 7 370.3083 0.18 6 371.3342 0.31 10 372.2751 0.12 4 373.3123 0.73 23 374.3343 0.40 12 375.3250 0.95 29 376.2635 0.34 10 376.7268 0.04 1 377.3590 0.43 13 378.2843 0.25 8 379.2665 0.20 6 379.6911 0.04 1 380.3176 0.09 3 380.9038 0.02 1 381.3240 0.15 5 382.4038 0.07 2 383.3776 0.33 10 383.8607 0.06 2 384.3065 0.10 3 385.3164 0.21 6 386.3294 0.14 4 387.3665 0.31 10 388.3258 0.15 5 389.3347 0.74 23 389.9440 0.10 3 390.2643 0.15 5 391.2420 0.28 9 391.7047 0.03 1 392.3994 0.17 5 393.2665 0.11 3 393.9390 0.05 2 394.4062 0.13 4 395.3095 0.17 5 396.3162 0.23 7 396.7297 0.04 1 397.3724 0.21 6 398.2505 0.06 2 398.6341 0.03 1 399.3219 0.27 8 399.6157 0.08 2 400.3441 0.21 6 401.3333 0.36 11 401.8295 0.05 2 402.3617 0.77 24 403.3646 1.32 41 404.3842 1.14 35 405.3374 0.27 8 406.0586 0.12 4 406.2561 0.06 2 407.3770 0.13 4 408.3723 0.24 7 409.3991 0.27 8 410.3601 0.44 14 411.3242 0.23 7 412.4397 0.17 5 413.4011 0.28 9 414.2861 0.23 7 415.3390 0.19 6 416.3441 0.31 10 416.7096 0.06 2 417.3613 0.35 11 417.8527 0.04 1 418.2827 0.22 7 418.5718 0.06 2 419.3434 0.49 15 419.8619 0.06 2 420.2995 0.08 2 420.5857 0.06 2 421.3827 0.21 6 422.3452 1.48 46 423.3587 0.22 7 424.4951 0.10 3 425.4550 0.28 9 426.2307 0.11 3 426.4853 0.13 4 427.3689 0.29 9 428.3425 0.37 11 429.3132 0.55 17 430.3184 0.15 5 430.6930 0.07 2 431.3207 0.27 8 432.3726 0.62 19 433.3257 0.11 3 433.6134 0.03 1 434.1469 0.04 1 434.5740 0.10 3 435.3879 0.11 3 435.8885 0.02 1 436.6035 0.11 3 437.3321 0.08 2 437.6964 0.05 2 438.4699 0.15 5 439.3456 0.24 7 440.4237 0.21 6 441.3249 0.72 22 441.9098 0.06 2 442.3447 0.15 5 442.6267 0.05 2 442.9507 0.09 3 443.3286 0.13 4 443.9301 0.09 3 444.3321 0.25 8 445.4152 1.08 33 446.4113 0.10 3 446.8329 0.07 2 447.3881 0.17 5 447.7542 0.03 1 448.3544 0.19 6 449.3403 0.29 9 450.1957 0.07 2 451.2238 0.13 4 451.9142 0.08 2 452.4921 0.11 3 453.2216 0.18 6 454.4166 0.23 7 454.7664 0.22 7 455.3820 1.79 55 456.4021 0.30 9 457.3810 0.56 17 458.3300 0.26 8 458.9297 0.18 6 459.4455 0.34 10 459.8398 0.14 4 460.5100 0.17 5 461.2913 0.22 7 462.3515 0.39 12 463.3894 0.11 3 464.5443 0.14 4 465.4533 0.18 6 466.3714 0.13 4 466.9684 0.15 5 467.4980 0.30 9 468.4252 0.28 9 471.8916 0.76 23 473.5876 0.74 23 475.4159 1.54 48 476.4202 1.74 54 477.3961 0.10 3 477.9681 0.08 2 478.5898 0.05 2 479.2744 0.13 4 479.8991 0.03 1 480.3361 0.05 2 481.3633 0.22 7 481.5811 0.10 3 482.3636 0.32 10 482.8336 0.05 2 483.4328 1.74 54 484.3327 0.20 6 484.7272 0.10 3 485.5551 0.12 4 487.4243 0.30 9 488.4234 13.18 407 489.3806 0.49 15 490.1474 0.08 2 490.5240 0.06 2 491.5984 0.05 2 492.2362 0.04 1 492.6444 0.03 1 493.3287 0.11 3 494.1452 0.08 2 494.5954 0.11 3 495.4179 0.18 6 495.7032 0.11 3 496.3681 0.11 3 497.3333 0.26 8 497.6141 0.11 3 497.9338 0.05 2 498.4127 0.27 8 498.9052 0.03 1 499.4246 0.12 4 499.9531 0.04 1 500.4561 0.11 3 501.0927 0.07 2 501.4787 0.04 1 501.8376 0.01 0 502.3061 0.02 1 502.8226 0.04 1 503.4308 0.12 4 504.2643 0.01 0 504.6398 0.01 0 505.3833 0.05 2 506.3716 0.05 2 506.8537 0.02 1 507.4351 0.14 4 508.5647 0.10 3 509.5006 0.37 11 510.4570 0.59 18 511.4941 0.26 8 512.4009 0.32 10 512.7052 0.16 5 513.4517 0.18 6 514.1862 0.15 5 515.4753 0.11 3 516.2459 0.12 4 517.5698 0.16 5 518.6223 0.17 5 519.3751 0.14 4 519.9974 0.10 3 520.5567 0.14 4 521.4310 0.16 5 521.7219 0.09 3 522.4268 0.13 4 523.4121 0.26 8 524.4711 0.74 23 525.4430 3.61 111 526.4000 0.34 10 527.2731 0.16 5 528.3503 0.15 5 529.5535 0.25 8 530.5182 0.23 7 532.3714 0.27 8 533.5179 0.21 6 534.2982 0.29 9 535.4359 1.14 35 537.1919 0.64 20 538.4302 1.02 31 539.5081 2.64 81 540.5123 3.09 95 541.8260 0.23 7 543.9445 0.31 10 546.2480 0.51 16 550.4742 7.78 240 551.5331 1.48 46 552.4764 1.16 36 553.5302 17.83 550 554.7523 0.43 13 568.3694 99.96 999 571.7999 3.49 108 573.0995 1.10 34 574.7040 0.55 17 //