MassBank Record: CA000029



 beta-Carotene-5,6,5'8'-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: CA000029
RECORD_TITLE: beta-Carotene-5,6,5'8'-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] CA000029.jpg

CH$NAME: beta-Carotene-5,6,5'8'-diepoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(=CC(C)=CC=CC=C(C)C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)C=C(C=CC(C21C)(C(CCC2)(C)C)O1)C CH$IUPAC: InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34?,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$FOCUSED_ION: BASE_PEAK 488.4550 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4550). set 999 for peak(m/z=568.4069,rel=3593).
PK$SPLASH: splash10-014i-2931120000-39a4e9444181d1eeac07 PK$NUM_PEAK: 693 PK$PEAK: m/z int. rel.int. 0.1156 0.01 0 6.4021 0.01 0 14.0105 0.02 1 15.0195 0.12 4 22.9800 0.08 3 25.0142 0.01 0 26.0081 0.17 6 27.0181 0.94 34 28.0229 0.15 5 29.0337 1.00 36 30.0883 0.01 0 31.0424 0.02 1 35.0072 0.05 2 35.9195 0.02 1 37.0046 0.07 3 38.0069 0.23 8 38.4874 0.01 0 39.0191 2.39 86 39.4266 0.01 0 40.0285 0.40 14 41.0344 5.79 208 42.0324 0.18 6 43.0157 14.82 533 44.0317 0.11 4 44.3802 0.01 0 45.0272 0.11 4 45.4921 0.01 0 47.7615 0.01 0 48.3540 0.01 0 48.9850 0.04 1 50.0140 0.49 18 51.0147 1.44 52 52.0257 0.66 24 53.0334 2.92 105 53.5247 0.01 0 54.0409 0.17 6 55.0402 8.56 308 56.0503 0.29 10 57.0459 0.95 34 58.0487 0.05 2 59.0388 0.24 9 60.0172 0.05 2 60.5021 0.01 0 61.0326 0.07 3 62.0198 0.33 12 62.3649 0.01 0 63.0250 1.30 47 63.5345 0.01 0 64.0249 0.33 12 64.6551 0.03 1 65.0384 2.57 92 65.4890 0.02 1 66.0489 0.66 24 67.0441 4.17 150 67.5078 0.02 1 68.0395 0.38 14 69.0554 16.66 599 70.0412 0.39 14 70.5027 0.03 1 71.0389 2.28 82 71.5640 0.01 0 72.0206 0.03 1 73.0226 0.04 1 74.0194 0.31 11 74.3495 0.01 0 75.0366 0.63 23 76.0102 0.34 12 77.0275 7.75 279 78.0356 1.72 62 79.0454 8.05 289 80.0595 1.57 56 81.0527 7.31 263 81.7347 0.01 0 82.0386 0.41 15 83.0611 2.68 96 84.0498 0.14 5 85.0500 1.05 38 85.6835 0.01 0 86.0413 0.17 6 87.0249 0.23 8 87.4870 0.01 0 88.0491 0.12 4 89.0478 1.02 37 90.0040 0.38 14 91.0548 17.17 617 92.0644 1.92 69 93.0711 12.49 449 94.0733 1.00 36 95.0656 15.35 552 95.7187 0.02 1 96.0599 0.65 23 97.0693 0.97 35 97.4804 0.02 1 98.0495 0.13 5 98.5527 0.01 0 99.0317 0.22 8 99.3321 0.01 0 99.5686 0.02 1 99.9909 0.05 2 100.4712 0.09 3 101.1000 0.25 9 102.0749 0.86 31 103.0687 3.20 115 104.0603 1.67 60 105.0789 20.58 740 105.6510 0.05 2 106.0860 2.45 88 107.0874 11.82 425 108.0816 2.48 89 108.5388 0.07 3 109.0893 9.24 332 110.0696 0.31 11 111.0833 1.15 41 111.6855 0.03 1 112.0614 0.06 2 112.2642 0.04 1 113.0557 0.62 22 113.4806 0.11 4 114.0891 0.34 12 115.0544 8.50 306 116.0667 3.03 109 117.0658 8.15 293 118.0583 1.98 71 118.4069 0.15 5 119.0737 17.32 623 120.0853 2.29 82 121.0807 12.15 437 121.6445 0.11 4 122.0707 2.80 101 123.0797 7.05 253 124.0534 0.43 15 125.0610 0.72 26 125.4307 0.10 4 126.0413 0.49 18 127.0501 3.35 120 128.0588 10.10 363 129.0579 11.98 431 130.0582 4.73 170 131.0666 12.06 434 132.0666 2.83 102 133.0705 10.27 369 133.5427 0.16 6 134.0632 1.85 67 135.0667 12.84 462 136.0729 2.19 79 137.0802 1.88 68 137.5546 0.06 2 138.1024 0.26 9 138.4835 0.12 4 139.0650 2.39 86 139.5404 0.09 3 140.0438 0.60 22 140.3135 0.24 9 141.0596 8.54 307 142.0639 7.81 281 143.0652 13.27 477 144.0689 5.00 180 145.0749 15.32 551 145.5950 0.26 9 146.0778 2.41 87 147.0844 7.23 260 148.0698 1.47 53 149.0895 15.41 554 150.0767 1.31 47 150.4972 0.08 3 151.0983 1.55 56 152.0719 3.81 137 153.0758 5.27 189 154.0735 2.54 91 154.4493 0.18 6 155.0848 9.26 333 156.1012 5.95 214 157.1030 13.48 485 158.0972 2.96 106 159.1119 10.26 369 160.1063 1.57 56 161.1213 5.74 206 162.1174 1.33 48 163.1199 4.32 155 164.1246 4.73 170 165.1273 23.63 849 166.1038 3.54 127 167.1122 6.72 242 168.1214 3.00 108 169.1155 8.40 302 170.1301 3.49 125 171.1313 8.60 309 172.1176 2.42 87 173.1259 5.36 193 174.1236 1.29 46 174.6148 0.07 3 175.1418 3.44 124 176.1152 1.26 45 177.1319 9.92 357 178.0882 4.10 147 178.5523 0.15 5 179.1034 6.45 232 179.5308 0.18 6 180.1022 2.49 90 180.5284 0.13 5 181.1031 6.50 234 181.4982 0.20 7 182.1146 3.35 120 183.1153 7.56 272 184.1152 2.45 88 185.1071 5.66 203 185.6405 0.11 4 186.1254 1.85 67 187.1286 3.13 113 188.1066 0.66 24 189.1038 3.65 131 190.0915 1.44 52 191.1243 9.77 351 192.1175 5.16 185 193.1026 5.43 195 194.0897 2.86 103 195.1090 6.18 222 196.1130 2.69 97 197.1161 5.81 209 198.1227 1.76 63 199.1283 4.10 147 200.0999 1.15 41 200.5787 0.13 5 201.1210 2.30 83 201.5553 0.20 7 202.0893 2.04 73 203.1071 4.41 159 204.1182 1.58 57 205.1356 19.81 712 206.1188 3.06 110 207.1126 4.01 144 208.1156 1.67 60 209.1190 4.71 169 210.1200 1.56 56 211.1317 3.99 143 212.1569 1.45 52 213.1535 2.81 101 214.1172 0.71 26 214.4076 0.18 6 215.1322 3.18 114 216.1272 1.22 44 216.5399 0.23 8 217.1460 4.28 154 218.1638 3.69 133 218.6103 0.17 6 219.1587 3.05 110 219.6214 0.08 3 220.1628 1.41 51 221.1542 3.16 114 222.1737 1.20 43 223.1601 3.10 111 224.1747 1.06 38 225.1823 2.25 81 226.1700 0.92 33 227.1828 2.02 73 228.1654 1.21 43 229.1834 2.24 81 230.1804 1.01 36 231.1822 5.05 182 232.1610 0.91 33 232.5681 0.08 3 233.1839 2.22 80 234.1767 0.90 32 235.1551 1.96 70 236.1573 0.80 29 237.1672 2.08 75 238.1833 0.98 35 239.1719 2.18 78 240.2209 1.63 59 241.1781 2.75 99 241.6158 0.22 8 242.1751 0.70 25 243.1798 1.92 69 244.1717 0.86 31 245.1610 1.59 57 246.1872 0.91 33 247.1742 1.72 62 248.1703 0.98 35 249.1829 1.73 62 250.1592 0.54 19 251.1945 1.82 65 252.2051 1.09 39 253.2043 1.64 59 254.1333 0.39 14 255.2135 3.11 112 256.2133 1.23 44 257.1985 1.77 64 258.2239 1.77 64 259.1950 1.03 37 260.1739 0.54 19 260.6067 0.03 1 261.1869 0.93 33 261.5241 0.19 7 262.2149 0.38 14 263.2004 1.06 38 264.2010 0.62 22 264.6373 0.06 2 265.2108 1.36 49 266.2223 0.70 25 267.2134 1.75 63 267.7519 0.07 3 268.2034 1.11 40 268.6342 0.12 4 269.2334 2.35 84 270.2224 1.55 56 271.2427 3.71 133 272.2484 0.45 16 272.6245 0.09 3 273.2070 0.61 22 274.1657 0.23 8 274.6098 0.06 2 275.2384 0.85 31 275.7520 0.03 1 276.2302 0.55 20 277.2340 1.39 50 278.2115 0.33 12 278.6369 0.05 2 279.2469 1.03 37 280.2160 0.43 15 281.2519 1.96 70 282.2526 1.38 50 283.2624 4.76 171 284.2621 0.90 32 285.2532 0.73 26 286.2312 0.25 9 286.6159 0.07 3 287.2168 0.77 28 287.7082 0.02 1 288.2322 0.16 6 289.2716 0.63 23 290.2713 0.25 9 291.2445 1.11 40 292.2490 0.33 12 293.2434 0.92 33 294.2440 0.36 13 294.6185 0.11 4 295.2491 1.96 70 295.7052 0.09 3 296.2723 1.30 47 297.2676 1.41 51 298.2661 0.31 11 299.2070 0.46 17 300.1822 0.17 6 300.4786 0.07 3 301.2421 0.64 23 302.2014 0.20 7 303.2513 0.78 28 304.2036 0.38 14 304.6294 0.02 1 305.2347 0.83 30 306.1978 0.38 14 307.2501 0.87 31 308.2388 0.51 18 309.2381 3.38 122 310.2287 0.42 15 311.2477 0.70 25 312.1956 0.15 5 312.8836 0.11 4 313.2298 0.26 9 314.0265 0.09 3 315.2663 0.43 15 315.7539 0.04 1 316.2387 0.18 6 317.2723 0.55 20 318.2763 0.46 17 319.2835 1.02 37 320.2716 0.59 21 321.2509 1.60 58 322.2795 0.35 13 323.2398 0.47 17 324.2985 1.18 42 325.3113 0.24 9 325.6465 0.08 3 326.1574 0.15 5 326.6953 0.01 0 327.2391 0.31 11 327.9022 0.03 1 328.2941 0.14 5 329.2093 0.31 11 330.2632 0.33 12 330.6523 0.06 2 331.2785 0.54 19 332.2314 0.27 10 332.5410 0.07 3 333.2643 0.76 27 334.2930 0.54 19 335.2876 1.86 67 336.2942 17.40 625 337.2891 1.16 42 338.2678 0.23 8 338.6864 0.04 1 339.3077 0.28 10 340.3076 0.07 3 341.2718 0.20 7 341.7160 0.06 2 342.2869 0.15 5 343.3051 0.36 13 344.3146 0.24 9 345.2735 0.42 15 346.3026 0.43 15 347.3289 1.09 39 348.2689 0.74 27 349.2940 3.40 122 350.2686 0.63 23 351.2776 0.32 12 352.2390 0.18 6 353.2887 0.16 6 354.2056 0.12 4 354.6447 0.08 3 355.3123 0.62 22 356.2220 0.15 5 356.6552 0.05 2 357.3306 0.38 14 358.3391 0.23 8 359.3322 0.57 20 360.3133 0.36 13 361.3229 1.42 51 362.3223 0.76 27 362.7525 0.07 3 363.3023 1.52 55 363.8506 0.05 2 364.3527 0.12 4 364.7517 0.06 2 365.2418 0.11 4 365.7813 0.02 1 366.2387 0.13 5 366.6677 0.07 3 367.3448 0.23 8 368.2807 0.37 13 369.0806 0.15 5 369.6653 0.04 1 370.3965 0.15 5 371.3447 0.32 12 372.3364 0.19 7 372.7192 0.03 1 373.3228 0.60 22 373.8113 0.05 2 374.3313 0.73 26 375.3250 1.62 58 376.3352 1.37 49 377.3814 0.24 9 378.1602 0.13 5 378.7791 0.07 3 379.3996 0.22 8 380.2877 0.16 6 380.8754 0.05 2 381.3450 0.15 5 382.2094 0.14 5 382.4547 0.07 3 383.2968 0.19 7 383.8622 0.04 1 384.3619 0.16 6 384.8990 0.05 2 385.4196 0.25 9 386.3234 0.23 8 386.7439 0.06 2 387.3904 0.81 29 388.4096 0.47 17 389.3437 1.63 59 390.2464 0.15 5 390.5952 0.10 4 391.4202 0.19 7 392.1134 0.10 4 392.4129 0.05 2 393.4462 0.32 12 393.8192 0.08 3 394.2939 0.15 5 394.6624 0.08 3 395.3889 0.57 20 396.3641 0.16 6 397.3185 0.24 9 397.6616 0.05 2 398.3119 0.14 5 398.6551 0.03 1 399.3849 0.24 9 400.3485 0.17 6 401.3618 0.74 27 402.3691 1.86 67 403.3796 4.18 150 404.3902 2.77 100 404.9409 0.13 5 405.8192 0.05 2 406.1484 0.08 3 406.4926 0.07 3 407.4054 0.20 7 408.3917 0.54 19 408.9261 0.04 1 409.4110 0.11 4 410.4050 0.94 34 411.3123 0.11 4 412.4143 0.07 3 413.3846 0.32 12 414.1169 0.10 4 414.4808 0.18 6 414.7594 0.06 2 415.3885 0.32 12 415.8528 0.03 1 416.3321 0.25 9 416.5883 0.12 4 417.3672 0.79 28 418.3321 0.16 6 419.2655 0.15 5 419.5652 0.09 3 420.4793 0.08 3 421.4156 0.34 12 422.3796 4.04 145 423.3976 0.13 5 424.3364 0.10 4 425.3052 0.23 8 425.9297 0.06 2 426.4494 0.17 6 427.3585 0.28 10 428.3620 0.23 8 428.7874 0.04 1 429.3357 0.41 15 430.3214 0.21 8 430.5177 0.12 4 431.3732 0.61 22 432.3561 1.92 69 433.3316 0.18 6 433.8052 0.04 1 434.3372 0.16 6 434.6640 0.05 2 435.3684 0.19 7 436.1194 0.09 3 437.2286 0.13 5 437.6334 0.04 1 438.2915 0.19 7 440.3412 0.24 9 441.3159 0.33 12 442.2922 0.13 5 442.9041 0.02 1 443.3331 0.12 4 443.8371 0.04 1 444.4236 0.15 5 445.3642 0.49 18 446.3933 0.14 5 447.3311 0.25 9 447.8397 0.06 2 448.4294 0.44 16 449.3883 1.23 44 449.9060 0.09 3 450.4883 0.09 3 450.9431 0.06 2 451.4924 0.11 4 452.3976 0.16 6 453.2697 0.16 6 454.2425 0.18 6 455.3835 0.60 22 456.2627 0.21 8 457.3735 0.84 30 459.4409 0.79 28 460.2252 0.41 15 461.4518 0.53 19 462.3965 0.60 22 462.8690 0.07 3 463.4389 0.14 5 464.1273 0.08 3 464.5848 0.09 3 465.4383 0.09 3 466.1718 0.13 5 466.4899 0.17 6 467.4335 0.13 5 468.5092 0.26 9 472.7576 2.20 79 475.2718 4.51 162 476.4307 3.38 122 476.9967 0.33 12 477.7834 0.19 7 478.4081 0.09 3 478.9846 0.05 2 479.5733 0.05 2 480.3932 0.06 2 480.8857 0.06 2 481.4564 0.16 6 482.0436 0.03 1 482.5228 0.21 8 483.4673 0.32 12 483.9188 0.09 3 484.4527 0.14 5 485.0047 0.06 2 485.2507 0.02 1 486.4027 0.56 20 487.4708 0.59 21 488.4550 27.79 999 489.4437 0.66 24 490.1939 0.08 3 490.6620 0.12 4 491.1077 0.08 3 491.3583 0.10 4 491.7079 0.05 2 492.0681 0.01 0 492.5648 0.02 1 493.3077 0.06 2 493.5869 0.05 2 494.1046 0.08 3 494.4273 0.06 2 494.9226 0.05 2 495.4120 0.24 9 496.3756 0.10 4 496.6909 0.07 3 497.5120 0.17 6 498.4022 0.26 9 499.3210 0.15 5 499.5042 0.08 3 499.9156 0.06 2 500.4982 0.16 6 501.3075 0.07 3 501.8451 0.03 1 502.2130 0.04 1 502.4532 0.01 0 503.1230 0.04 1 503.4428 0.06 2 503.8453 0.02 1 504.4311 0.02 1 504.8711 0.05 2 505.2992 0.06 2 505.5425 0.03 1 506.2079 0.02 1 507.3314 0.17 6 507.5492 0.07 3 507.7505 0.03 1 508.2943 0.06 2 508.5136 0.08 3 509.5021 0.25 9 510.4660 0.27 10 511.4597 0.22 8 512.3560 0.15 5 512.6482 0.11 4 513.2388 0.13 5 513.5026 0.09 3 513.7469 0.07 3 514.6313 0.15 5 515.2760 0.15 5 515.6852 0.05 2 516.2100 0.10 4 516.8021 0.07 3 517.2639 0.04 1 518.0091 0.04 1 518.4874 0.05 2 518.9642 0.04 1 519.2836 0.08 3 519.6255 0.13 5 520.0604 0.05 2 520.5447 0.14 5 521.1041 0.03 1 521.5854 0.06 2 522.3638 0.06 2 522.9007 0.09 3 523.5576 0.38 14 524.4260 0.52 19 525.4745 0.99 36 526.4421 0.61 22 526.8111 0.15 5 527.4276 0.19 7 527.6091 0.09 3 528.0712 0.04 1 528.4838 0.09 3 529.1454 0.13 5 529.4605 0.03 1 529.7366 0.02 1 530.2332 0.06 2 530.4448 0.03 1 530.6938 0.03 1 530.9234 0.02 1 531.5896 0.10 4 532.4539 0.09 3 532.9791 0.06 2 533.4608 0.08 3 534.0461 0.16 6 534.5504 0.17 6 535.5229 0.63 23 535.9026 0.17 6 536.4730 0.23 8 537.4711 0.70 25 538.4152 0.74 27 538.7079 0.36 13 539.5081 1.25 45 540.5484 0.63 23 541.3816 0.16 6 541.6909 0.14 5 541.9851 0.09 3 542.3275 0.19 7 544.2989 0.35 13 550.5628 7.86 283 551.5977 2.52 91 552.4764 2.44 88 553.5377 24.53 882 554.6188 0.44 16 568.4069 99.96 999 571.5823 4.12 148 572.6478 1.77 64 573.2617 0.97 35 //