MassBank Record: CA000027



 beta-Carotene-5,6-epoxide; FAB-EBEB; MS2; m/z: 552.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000027
RECORD_TITLE: beta-Carotene-5,6-epoxide; FAB-EBEB; MS2; m/z: 552.43; [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] CA000027.jpg

CH$NAME: beta-Carotene-5,6-epoxide CH$NAME: beta-Carotene 5,6-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O CH$EXACT_MASS: 552.43312 CH$SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C)C CH$IUPAC: InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1 CH$LINK: CAS 1923-89-3 CH$LINK: CHEBI 27793 CH$LINK: KEGG C08587 CH$LINK: LIPIDBANK VCA1172 CH$LINK: NIKKAJI J146.766B CH$LINK: PUBCHEM 10780 SP$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 105.0863 MS$FOCUSED_ION: PRECURSOR_M/Z 552.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0863). set 999 for peak(m/z=552.4525,rel=2055).
PK$SPLASH: splash10-1003-2920010000-bbce2871b423e191b948 PK$NUM_PEAK: 626 PK$PEAK: m/z int. rel.int. 11.9925 0.01 0 13.0079 0.02 0 14.0181 0.03 1 15.0178 0.14 3 18.6249 0.01 0 22.7124 0.01 0 22.9747 0.02 0 24.0038 0.01 0 25.0096 0.03 1 26.0130 0.28 6 27.0201 1.99 41 28.0312 0.25 5 29.0344 1.88 39 30.0314 0.01 0 31.0272 0.03 1 36.0141 0.04 1 36.3613 0.01 0 36.5976 0.01 0 37.0038 0.24 5 37.2144 0.01 0 38.0164 0.48 10 39.0195 5.28 109 39.7394 0.01 0 40.0331 0.77 16 41.0358 14.60 300 41.5837 0.01 0 42.0390 0.33 7 42.3231 0.01 0 42.5817 0.04 1 43.0224 20.93 430 43.5542 0.01 0 44.0372 0.08 2 44.3637 0.01 0 45.0262 0.15 3 47.9968 0.01 0 48.6380 0.01 0 49.0093 0.11 2 49.2204 0.03 1 49.4603 0.02 0 50.0170 1.55 32 50.4596 0.01 0 51.0206 3.74 77 52.0277 1.38 28 53.0360 6.88 141 54.0440 0.39 8 55.0483 20.95 431 56.0623 0.53 11 56.4101 0.01 0 57.0619 2.27 47 58.0548 0.14 3 58.5162 0.02 0 59.0407 0.29 6 60.0844 0.01 0 61.0188 0.17 3 61.6346 0.01 0 62.0270 0.89 18 63.0347 2.96 61 63.6967 0.05 1 64.0349 0.84 17 65.0414 5.81 119 65.6484 0.03 1 66.0447 1.35 28 67.0519 9.55 196 68.0582 0.44 9 69.0645 39.21 806 70.0552 0.24 5 70.4892 0.04 1 71.0432 4.13 85 71.5125 0.01 0 72.0092 0.03 1 72.9953 0.05 1 73.4226 0.02 0 74.0125 0.91 19 75.0293 1.42 29 76.0212 0.81 17 76.2871 0.17 3 77.0370 17.73 365 78.0472 4.06 83 79.0467 18.29 376 80.0578 2.49 51 81.0619 19.70 405 82.0587 0.70 14 83.0719 4.96 102 83.6496 0.04 1 84.0753 0.10 2 84.2845 0.04 1 85.0599 1.79 37 85.6732 0.01 0 86.0281 0.29 6 86.5130 0.01 0 87.0352 0.64 13 87.6553 0.02 0 88.0472 0.35 7 89.0529 1.76 36 89.4170 0.20 4 90.0596 0.86 18 91.0636 36.68 754 92.0749 3.47 71 93.0770 25.23 519 94.0793 1.62 33 94.4972 0.10 2 95.0824 24.59 506 96.0824 0.61 13 96.3501 0.08 2 97.1025 1.62 33 98.0433 0.14 3 98.3431 0.01 0 98.6508 0.02 0 99.0519 0.38 8 99.6295 0.02 0 100.0391 0.14 3 101.0567 0.49 10 102.0659 2.02 42 103.0717 6.91 142 103.4605 0.19 4 104.0729 3.07 63 105.0863 48.59 999 106.0945 4.97 102 107.1003 24.67 507 108.0842 2.64 54 109.1012 15.64 322 110.0673 0.38 8 111.1021 1.51 31 112.0131 0.10 2 113.0895 1.44 30 114.0815 0.72 15 115.0657 20.39 419 116.0646 7.10 146 117.0730 19.82 407 118.0788 4.37 90 119.0834 44.34 912 120.0801 4.59 94 121.0941 19.21 395 122.0922 2.38 49 123.0929 9.37 193 124.0519 0.24 5 125.0955 0.61 13 126.0529 0.97 20 127.0615 7.87 162 128.0550 22.84 470 129.0633 27.09 557 130.0714 10.80 222 131.0753 27.76 571 132.0872 5.50 113 133.0867 25.26 519 134.0900 2.56 53 135.0811 11.36 234 136.0704 1.13 23 136.4960 0.09 2 137.1059 3.02 62 138.0633 0.38 8 139.0723 4.95 102 140.0946 1.39 29 141.0673 19.78 407 142.0725 17.08 351 143.0801 32.86 676 144.0846 10.12 208 145.0928 33.24 683 146.0883 3.80 78 146.4906 0.21 4 147.1067 11.87 244 148.1026 1.43 29 149.1050 9.50 195 150.0792 0.91 19 151.1097 2.61 54 152.0857 8.35 172 153.0833 11.81 243 154.0887 5.95 122 155.0964 22.06 454 156.1091 14.25 293 157.1171 31.48 647 158.1190 6.28 129 159.1314 21.71 446 160.1447 2.51 52 161.1420 8.78 181 162.1331 1.08 22 163.1320 3.24 67 164.1372 3.65 75 165.1264 26.92 553 166.1178 6.67 137 167.1268 15.98 329 168.1221 6.73 138 169.1307 20.74 426 170.1386 8.03 165 171.1431 19.73 406 172.1482 3.45 71 173.1498 12.02 247 174.1339 1.29 27 175.1579 6.92 142 176.1123 1.59 33 177.1433 9.14 188 178.1018 9.61 198 179.1074 14.64 301 180.1136 6.33 130 181.1119 17.03 350 182.1180 6.73 138 183.1232 19.07 392 184.1277 4.28 88 185.1285 11.57 238 186.1369 2.14 44 187.1432 6.13 126 188.1245 1.19 24 189.1050 6.19 127 190.0973 2.40 49 191.1143 10.02 206 192.1135 7.36 151 193.1103 13.70 282 194.1063 6.03 124 195.1184 17.03 350 196.1183 5.55 114 197.1301 15.05 309 198.1125 2.75 57 199.1410 7.00 144 200.1387 1.78 37 201.1611 5.31 109 202.1041 4.41 91 203.1290 7.73 159 204.1215 2.76 57 205.1445 16.70 343 206.1223 4.83 99 207.1276 10.69 220 208.1363 5.00 103 209.1412 11.64 239 210.1580 2.84 58 211.1696 8.07 166 212.1716 1.56 32 213.1740 3.76 77 214.1654 0.82 17 214.5170 0.25 5 215.1428 5.46 112 216.1250 2.21 45 217.1492 6.51 134 218.1668 3.15 65 219.1574 6.76 139 220.1499 3.06 63 221.1686 7.80 160 222.1677 2.60 53 223.1945 7.22 148 224.1901 1.70 35 225.2062 4.39 90 226.1996 1.73 36 227.1816 3.38 69 228.1705 1.66 34 229.1583 3.94 81 230.1566 1.64 34 231.1870 5.62 116 232.1659 2.28 47 233.1740 5.24 108 233.6602 0.30 6 234.1839 1.86 38 235.1869 5.02 103 236.1976 1.50 31 237.1898 4.15 85 238.2040 1.22 25 239.1868 4.12 85 240.1916 1.31 27 241.1852 3.94 81 242.1935 1.48 30 243.2008 3.90 80 244.1838 1.53 31 245.1903 3.22 66 246.1942 1.85 38 247.1927 4.27 88 248.1827 1.12 23 249.2079 3.64 75 250.2088 1.02 21 251.2041 3.19 66 252.2025 1.63 34 253.2227 3.73 77 254.2360 1.05 22 255.2176 3.39 70 256.2082 1.47 30 257.1991 3.03 62 258.2441 1.57 32 259.2094 2.84 58 260.2492 1.03 21 261.2078 2.84 58 262.2016 0.82 17 262.6906 0.11 2 263.2234 2.69 55 263.6499 0.18 4 264.2396 0.92 19 265.2342 2.94 60 266.2408 1.15 24 267.2491 3.65 75 268.2212 1.17 24 269.2242 3.17 65 270.2407 1.60 33 271.2439 3.09 64 272.2284 0.77 16 273.2292 1.81 37 274.2667 0.51 10 274.6237 0.12 2 275.2374 2.18 45 275.6820 0.39 8 276.2506 1.51 31 277.2626 1.89 39 278.2662 0.74 15 279.2641 1.68 35 280.2477 0.90 19 281.2621 3.03 62 282.2784 1.52 31 283.2539 3.58 74 284.2355 0.85 17 285.2451 1.35 28 286.2741 0.47 10 287.2491 1.11 23 288.2374 0.33 7 289.2581 1.55 32 290.2293 0.42 9 291.2768 1.71 35 292.2616 0.47 10 293.2540 1.59 33 294.2320 0.67 14 295.2438 1.87 38 296.2587 1.32 27 297.2534 1.15 24 298.2483 0.33 7 299.2581 0.71 15 300.2007 0.34 7 301.2562 0.97 20 302.2314 0.44 9 303.2332 1.24 25 304.2338 0.44 9 305.2565 1.13 23 306.2442 0.35 7 307.2409 1.30 27 308.2599 0.51 10 309.2599 2.61 54 310.1824 0.33 7 311.2240 0.45 9 312.2818 0.26 5 313.2797 0.69 14 313.7230 0.08 2 314.2176 0.39 8 315.2364 0.80 16 316.2481 0.30 6 317.2834 1.19 24 318.2867 0.29 6 319.3004 1.51 31 320.2790 0.52 11 321.2549 1.81 37 322.2970 0.89 18 323.2923 0.46 9 324.2701 0.16 3 325.2849 0.40 8 326.2837 0.16 3 326.6588 0.04 1 327.3062 0.55 11 327.6461 0.10 2 328.3092 0.30 6 329.2770 0.89 18 330.2450 0.31 6 331.2896 0.95 20 332.3079 0.53 11 333.3175 1.35 28 334.3302 0.79 16 335.3181 2.19 45 336.2974 12.64 260 337.2694 0.72 15 337.8224 0.05 1 338.3313 0.21 4 338.8035 0.05 1 339.2581 0.31 6 340.2997 0.25 5 340.6278 0.06 1 341.2885 0.45 9 342.2510 0.24 5 343.2976 0.69 14 344.2766 0.38 8 345.3205 1.11 23 346.3189 0.52 11 347.3131 1.49 31 348.3192 0.63 13 349.3224 3.26 67 350.3318 0.13 3 350.5691 0.06 1 351.2941 0.35 7 351.8070 0.06 1 352.3111 0.08 2 353.2678 0.36 7 353.7986 0.05 1 354.3795 0.18 4 354.6699 0.09 2 355.3079 0.42 9 356.2936 0.21 4 357.3267 0.87 18 358.3333 0.52 11 359.3135 0.85 17 360.3588 1.50 31 361.3275 1.25 26 362.3288 1.38 28 362.7182 0.09 2 363.3495 0.49 10 364.3230 0.16 3 365.3409 0.30 6 366.3929 0.36 7 367.3447 0.46 9 367.7107 0.10 2 368.2996 0.15 3 368.6273 0.10 2 369.3746 0.38 8 370.3741 0.16 3 371.3029 0.68 14 372.3557 0.91 19 373.3098 1.33 27 374.4086 0.43 9 375.3409 1.46 30 376.3190 0.36 7 376.8058 0.05 1 377.3886 0.23 5 377.7118 0.02 0 378.3803 0.06 1 378.6267 0.05 1 379.3410 0.26 5 380.4436 0.29 6 381.3573 0.36 7 381.7928 0.03 1 382.3538 0.23 5 383.3387 0.35 7 383.8835 0.07 1 384.3886 0.13 3 385.3722 0.47 10 386.3810 2.08 43 387.3825 1.55 32 388.3930 6.97 143 389.4140 0.23 5 389.8336 0.10 2 390.4912 0.21 4 391.3720 0.43 9 391.7888 0.05 1 392.3741 0.16 3 392.7230 0.02 0 393.4133 0.37 8 394.3831 0.26 5 395.3752 0.25 5 396.4073 0.15 3 397.3538 0.38 8 397.9084 0.09 2 398.4216 0.28 6 398.6967 0.11 2 399.3564 0.56 12 400.3882 0.25 5 401.3905 0.93 19 402.4047 0.39 8 403.4043 0.48 10 404.3788 0.16 3 405.4746 0.31 6 406.4169 3.64 75 407.3711 0.31 6 408.4967 0.18 4 409.3876 0.47 10 410.3908 0.25 5 411.2641 0.26 5 412.4168 0.78 16 412.8986 0.13 3 413.4514 0.78 16 414.4269 0.30 6 415.3907 0.96 20 416.4123 1.86 38 417.3648 0.30 6 418.1860 0.07 1 419.3351 0.41 8 419.6719 0.11 2 420.0796 0.05 1 420.4016 0.12 2 420.8980 0.08 2 421.3663 0.16 3 421.7445 0.07 1 422.3207 0.16 3 423.3476 0.20 4 424.3318 0.31 6 424.8505 0.10 2 425.3914 0.77 16 426.4467 0.24 5 426.8251 0.11 2 427.4178 0.36 7 428.3477 0.21 4 429.4180 0.67 14 430.3569 0.50 10 431.2870 0.28 6 432.4108 0.60 12 432.8146 0.06 1 433.3854 0.31 6 434.1678 0.11 2 435.1648 0.17 3 435.8364 0.13 3 436.6234 0.14 3 437.3882 0.33 7 438.3736 0.18 4 439.4390 1.12 23 440.3284 0.36 7 441.4590 0.67 14 442.7260 0.63 13 443.7133 0.42 9 445.4424 0.99 20 446.4136 0.37 8 446.9274 0.06 1 447.4205 0.10 2 447.8781 0.08 2 448.2853 0.06 1 448.8820 0.08 2 449.4078 0.29 6 449.9943 0.11 2 450.4637 0.07 1 450.8975 0.06 1 451.4284 0.23 5 452.5034 0.25 5 453.4750 0.52 11 457.3948 1.51 31 458.4615 1.35 28 459.4365 4.61 95 460.4560 8.98 185 461.3587 0.35 7 462.0468 0.17 3 463.1716 0.06 1 463.7695 0.04 1 464.4829 0.08 2 465.4717 0.28 6 465.7560 0.11 2 466.4828 0.27 6 466.7493 0.11 2 467.4643 1.11 23 468.4045 0.27 6 468.9804 0.11 2 469.2381 0.09 2 470.4804 0.40 8 471.5659 0.60 12 472.4634 26.38 542 473.4838 0.86 18 474.0230 0.22 5 474.4999 0.07 1 474.8865 0.11 2 475.5013 0.05 1 476.5071 0.10 2 477.5234 0.11 2 477.9618 0.10 2 478.4944 0.07 1 478.9619 0.04 1 479.5167 0.22 5 480.5199 0.10 2 481.5172 0.26 5 482.4657 0.44 9 483.5016 0.22 5 483.9649 0.08 2 484.5051 0.14 3 484.9461 0.03 1 485.4094 0.04 1 485.7158 0.02 0 485.9866 0.02 0 486.2353 0.04 1 486.4322 0.02 0 486.9962 0.03 1 487.3307 0.05 1 487.7348 0.05 1 488.3003 0.04 1 488.7859 0.09 2 489.4566 0.09 2 489.9111 0.05 1 490.4248 0.08 2 491.2644 0.07 1 491.5368 0.04 1 492.5259 0.16 3 492.9080 0.05 1 493.5344 0.27 6 494.4556 0.61 13 494.9073 0.05 1 495.4923 0.26 5 495.8196 0.06 1 496.4683 0.25 5 497.4400 0.22 5 498.4177 0.11 2 499.0399 0.09 2 499.7050 0.10 2 500.7747 0.12 2 501.6444 0.14 3 502.2800 0.09 2 503.1409 0.14 3 503.7084 0.14 3 504.4314 0.25 5 505.4218 0.20 4 506.4005 0.16 3 507.5167 0.51 10 508.5487 1.02 21 509.5068 1.29 27 510.4768 0.80 16 511.2739 0.10 2 511.6924 0.15 3 512.0251 0.09 2 512.7231 0.10 2 513.2541 0.14 3 513.8886 0.16 3 515.4890 0.19 4 516.5969 0.22 5 518.1975 0.26 5 518.9091 0.39 8 519.4847 0.76 16 520.0691 0.38 8 520.7600 0.31 6 521.5206 0.85 17 522.4572 1.10 23 523.5316 1.76 36 524.4949 4.68 96 525.3296 0.20 4 526.1540 0.11 2 527.1426 0.16 3 528.0722 0.12 2 529.3837 0.49 10 534.5743 6.83 140 535.4435 1.54 32 536.4919 3.37 69 537.5449 29.95 616 538.5726 0.72 15 552.4525 99.96 999 555.1271 9.45 194 556.1731 3.80 78 558.0329 1.35 28 558.9237 0.81 17 560.2111 0.43 9 561.5074 0.24 5 563.7229 0.19 4 564.3845 0.20 4 565.0357 0.15 3 565.4161 0.10 2 566.4819 0.17 3 567.4529 0.11 2 //