MassBank Record: CA000041



 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: CA000041
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] CA000041.jpg

CH$NAME: beta-Cryptoxathin-5,8-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C CH$IUPAC: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36?,40+/m0/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$FOCUSED_ION: BASE_PEAK 488.4774 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4774). set 999 for peak(m/z=568.3804,rel=3270).
PK$SPLASH: splash10-014i-2921120000-c5032d7d063bdf55b4ec PK$NUM_PEAK: 667 PK$PEAK: m/z int. rel.int. 13.0039 0.01 0 14.0307 0.02 1 15.0081 0.06 2 19.0392 0.01 0 22.9928 0.04 1 25.0223 0.02 1 26.0252 0.14 5 27.0364 1.17 38 28.0397 0.17 6 29.0490 1.23 40 30.0288 0.02 1 31.0268 0.08 3 34.7109 0.01 0 36.0240 0.01 0 36.5091 0.01 0 37.0155 0.09 3 37.2403 0.01 0 37.5819 0.01 0 38.0343 0.26 9 38.3895 0.01 0 39.0406 3.09 101 39.4944 0.01 0 40.0482 0.44 14 41.0561 6.84 224 42.0531 0.23 8 43.0461 9.32 305 43.7793 0.01 0 44.0611 0.15 5 44.5175 0.01 0 45.0449 0.15 5 45.3185 0.01 0 46.0926 0.01 0 46.9651 0.01 0 47.9943 0.01 0 48.2962 0.01 0 49.0456 0.05 2 49.4001 0.01 0 50.0273 0.80 26 51.0414 2.06 67 52.0524 0.92 30 53.0568 3.77 123 54.0541 0.16 5 55.0715 9.92 324 55.7185 0.02 1 56.0874 0.28 9 57.0877 5.23 171 57.4924 0.01 0 58.0825 0.08 3 58.3758 0.01 0 59.0727 0.82 27 60.0616 0.02 1 61.0478 0.12 4 62.0374 0.44 14 62.6684 0.02 1 63.0546 1.64 54 64.0429 0.42 14 64.4502 0.02 1 65.0625 2.92 96 66.0779 0.82 27 67.0733 5.38 176 68.0785 0.42 14 69.0874 14.02 459 69.6791 0.01 0 70.0915 0.26 9 70.4864 0.03 1 71.0737 0.77 25 72.0799 0.02 1 72.5361 0.01 0 73.0248 0.05 2 74.0449 0.43 14 74.4856 0.01 0 75.0524 0.67 22 75.6721 0.05 2 76.0644 0.39 13 77.0585 9.53 312 77.5368 0.08 3 78.0642 2.16 71 79.0755 9.87 323 80.0722 1.36 44 81.0868 10.93 358 82.0816 0.40 13 82.5920 0.05 2 83.0905 3.49 114 83.6061 0.04 1 84.0971 0.09 3 85.0873 2.64 86 86.0470 0.28 9 87.0447 0.42 14 88.0347 0.17 6 89.0717 1.14 37 89.3736 0.11 4 90.0768 0.51 17 91.0906 21.38 699 91.7116 0.06 2 92.0977 2.60 85 93.1059 14.81 484 94.1082 1.15 38 94.5283 0.10 3 95.1146 14.15 463 96.0986 0.84 27 96.5582 0.01 0 97.1080 1.29 42 97.7365 0.02 1 98.0699 0.25 8 98.4479 0.01 0 99.0677 0.15 5 99.3615 0.02 1 100.1041 0.10 3 101.0980 0.34 11 101.4218 0.07 2 102.0872 1.07 35 103.0941 3.75 123 104.1054 2.27 74 105.1107 28.46 931 106.1165 3.36 110 107.1217 12.85 420 107.6191 0.06 2 108.1129 1.39 45 109.1218 6.60 216 110.1324 0.49 16 110.7041 0.03 1 111.1180 0.83 27 112.0119 0.11 4 112.5547 0.04 1 113.1140 0.39 13 114.0869 0.48 16 115.0828 10.36 339 116.0922 4.05 132 117.0950 10.97 359 118.0994 2.55 83 119.1052 26.78 876 120.1043 3.26 107 121.1117 11.51 377 122.0947 2.02 66 123.1034 5.95 195 124.0850 0.64 21 125.0747 8.46 277 126.0602 0.72 24 127.0837 3.59 117 128.0772 12.29 402 129.0815 14.41 471 130.0856 5.67 185 131.0937 15.67 513 132.1058 3.96 130 133.1067 14.66 480 134.1074 1.56 51 134.5773 0.09 3 135.0956 6.25 204 136.0923 3.14 103 137.1094 3.85 126 137.6943 0.04 1 138.0656 0.39 13 139.0738 1.82 60 140.1136 0.74 24 141.0839 10.01 327 142.0870 9.46 309 143.0954 17.27 565 144.0964 5.31 174 145.1096 19.37 634 146.1029 2.48 81 147.1111 8.77 287 148.1035 0.98 32 149.1234 3.85 126 150.1052 0.91 30 151.1004 8.56 280 152.1049 4.88 160 153.1005 5.71 187 154.1069 2.85 93 155.1169 11.67 382 156.1208 7.29 238 157.1367 17.11 560 158.1438 3.65 119 159.1488 10.96 359 160.1533 1.71 56 161.1529 5.14 168 161.6001 0.09 3 162.1506 1.68 55 163.1461 3.99 131 164.1397 1.05 34 165.1326 14.45 473 166.1291 3.37 110 167.1419 7.76 254 168.1440 3.51 115 169.1550 11.07 362 170.1612 4.58 150 171.1624 9.62 315 172.1586 2.17 71 173.1641 5.85 191 174.1646 1.35 44 175.1757 5.23 171 176.1235 1.14 37 177.1716 2.83 93 178.1264 5.23 171 179.1330 8.07 264 180.1461 8.43 276 181.1455 17.94 587 182.1428 3.82 125 183.1506 10.50 343 184.1548 2.44 80 185.1625 6.37 208 186.1550 1.96 64 187.1496 3.60 118 188.1505 1.14 37 189.1463 4.43 145 190.1197 1.73 57 191.1295 3.81 125 192.1155 2.99 98 193.1351 8.81 288 193.6839 0.31 10 194.1380 3.72 122 195.1385 8.97 293 196.1497 3.00 98 197.1543 8.10 265 198.1537 1.96 64 199.1535 3.79 124 200.1597 1.12 37 201.1592 2.75 90 202.1144 1.84 60 203.1351 4.09 134 204.1318 1.17 38 205.1376 3.33 109 206.1454 2.40 79 207.1420 5.91 193 208.1595 2.98 97 209.1586 6.25 204 210.1611 1.46 48 211.1669 3.92 128 212.1877 1.33 44 213.1945 2.31 76 214.1626 0.53 17 215.1543 2.88 94 215.5363 0.13 4 216.1726 1.12 37 217.1622 2.32 76 218.1771 1.02 33 218.6512 0.15 5 219.1793 3.89 127 220.1790 1.60 52 221.1966 11.26 368 222.1957 1.72 56 223.1952 3.66 120 224.2141 1.06 35 225.2057 2.19 72 226.1788 0.98 32 227.2076 1.56 51 228.1844 0.90 29 229.1908 2.21 72 230.1967 1.08 35 231.1987 2.18 71 232.1952 1.53 50 233.1993 3.32 109 234.2024 2.53 83 235.2030 3.24 106 236.1995 1.08 35 237.2169 2.67 87 238.2259 0.74 24 239.2118 2.29 75 240.2010 0.69 23 241.2183 1.59 52 242.2273 0.62 20 243.2219 1.61 53 244.1993 0.70 23 245.2078 1.74 57 246.2166 0.91 30 247.2302 3.43 112 248.2251 0.76 25 249.2158 2.10 69 250.2348 0.79 26 250.5990 0.06 2 251.2586 2.19 72 252.2459 1.05 34 253.2438 1.78 58 254.2215 0.61 20 255.2297 1.29 42 256.2309 0.68 22 257.2221 1.46 48 258.2121 0.57 19 258.6623 0.09 3 259.2436 1.54 50 260.2180 0.70 23 261.2399 1.26 41 262.1456 0.39 13 263.2623 1.27 42 264.2556 0.72 24 265.2521 1.43 47 266.2769 0.70 23 267.2665 1.35 44 268.2550 0.68 22 269.2585 1.14 37 270.2416 0.39 13 271.2545 1.39 45 272.2588 0.74 24 272.6584 0.11 4 273.2689 1.18 39 274.2734 0.74 24 275.2605 0.78 26 276.2759 0.40 13 277.2074 0.83 27 278.2691 0.53 17 279.2912 0.96 31 280.2855 0.31 10 281.2741 0.89 29 281.7840 0.07 2 282.2851 0.55 18 283.2491 0.91 30 283.7962 0.60 20 284.2961 1.02 33 285.2961 1.36 44 286.2918 1.40 46 287.2997 1.82 60 288.2663 0.35 11 289.2701 0.71 23 290.2785 0.28 9 290.6866 0.06 2 291.3108 0.59 19 292.2545 0.32 10 292.7724 0.06 2 293.2636 0.64 21 293.6780 0.08 3 294.2922 0.26 9 295.2677 0.63 21 296.3056 0.56 18 297.2563 1.05 34 298.2992 0.67 22 299.2726 3.02 99 300.2980 0.42 14 301.2852 0.68 22 302.2548 0.28 9 303.2809 0.64 21 304.3177 0.54 18 305.2834 0.56 18 306.2924 0.27 9 307.2719 0.37 12 308.2842 0.19 6 309.2805 0.57 19 310.2724 0.37 12 311.2795 1.15 38 312.2911 1.03 34 312.7116 0.08 3 313.3015 1.06 35 313.6998 0.03 1 314.3939 0.15 5 315.2709 0.41 13 316.2655 0.20 7 317.2812 0.51 17 318.3282 0.31 10 319.3026 0.53 17 320.3084 0.37 12 321.2817 0.62 20 321.8339 0.05 2 322.2745 0.22 7 322.6615 0.09 3 323.3061 0.46 15 324.3216 0.28 9 325.2956 2.19 72 326.2906 0.25 8 327.2857 0.24 8 328.2647 0.15 5 328.6447 0.06 2 329.3287 0.36 12 330.3259 0.30 10 331.2905 0.32 10 332.3430 0.26 9 333.3267 0.70 23 334.3522 0.43 14 334.7437 0.06 2 335.2990 0.49 16 336.2743 0.21 7 337.3078 0.90 29 338.2998 0.17 6 338.5754 0.06 2 339.2800 0.25 8 340.2455 0.11 4 340.5971 0.06 2 341.2841 0.28 9 342.2380 0.20 7 343.3023 0.35 11 344.2863 0.25 8 345.3256 0.73 24 346.3666 0.34 11 347.3257 0.60 20 347.9149 0.05 2 348.3476 0.27 9 349.3115 0.64 21 350.2949 0.25 8 350.5978 0.11 4 351.3083 0.97 32 352.3233 15.01 491 353.2982 0.78 26 354.3136 0.10 3 354.6570 0.04 1 355.3500 0.24 8 356.3433 0.45 15 357.3501 0.71 23 358.3765 0.26 9 359.3711 0.71 23 360.3972 1.19 39 361.3232 0.37 12 362.2674 0.15 5 362.6200 0.05 2 363.3431 0.53 17 364.3249 0.33 11 365.3472 2.53 83 366.3531 0.19 6 367.4205 0.09 3 367.8601 0.05 2 368.1801 0.04 1 368.5045 0.05 2 369.3329 0.23 8 370.3334 0.15 5 371.3939 0.55 18 372.4022 0.72 24 373.3602 0.70 23 374.3912 0.22 7 375.3372 0.27 9 375.7422 0.03 1 376.3684 0.25 8 376.7600 0.05 2 377.3326 0.55 18 377.6465 0.08 3 378.3745 1.02 33 379.3598 0.36 12 380.2690 0.08 3 381.3099 0.10 3 382.3599 0.23 8 383.3457 0.26 9 384.2972 0.16 5 385.4313 0.32 10 386.4025 3.96 130 387.3843 1.55 51 388.4231 12.00 393 389.3273 0.51 17 390.3783 0.36 12 391.3815 1.07 35 392.3698 0.15 5 393.4317 0.09 3 393.6549 0.05 2 394.3199 0.06 2 394.7004 0.03 1 395.3206 0.21 7 395.5199 0.11 4 396.4682 0.13 4 397.4137 0.34 11 398.3383 0.09 3 398.8434 0.04 1 399.2930 0.22 7 399.5088 0.11 4 400.3647 0.13 4 401.3825 0.95 31 402.3570 0.15 5 403.3900 0.30 10 404.3842 0.09 3 405.4959 0.08 3 406.3667 0.08 3 407.3289 0.16 5 408.4093 0.10 3 408.6054 0.05 2 409.4241 0.27 9 410.4614 0.09 3 410.9329 0.04 1 411.3371 0.07 2 411.9449 0.03 1 412.3956 0.25 8 412.7998 0.06 2 413.3703 0.13 4 413.9708 0.04 1 414.4724 0.16 5 415.3456 0.37 12 416.4299 4.12 135 417.3706 0.47 15 417.9009 0.05 2 418.3473 0.33 11 418.6379 0.09 3 419.3961 0.91 30 420.4793 0.10 3 421.3647 0.22 7 422.4319 4.30 141 423.4214 0.22 7 424.3871 0.09 3 424.9186 0.02 1 425.4157 0.20 7 426.0670 0.06 2 426.4639 0.08 3 426.8532 0.03 1 427.4658 0.06 2 428.3824 0.13 4 428.5980 0.07 2 429.3934 0.24 8 429.8008 0.03 1 430.4270 0.27 9 431.3843 0.72 24 432.4211 0.20 7 433.3800 0.06 2 433.8476 0.03 1 434.3346 0.06 2 434.8381 0.01 0 435.3762 0.15 5 435.7823 0.04 1 436.4013 0.09 3 436.8555 0.02 1 437.5585 0.07 2 438.3755 0.08 3 439.1956 0.04 1 439.6888 0.05 2 440.2001 0.10 3 440.5840 0.12 4 441.0593 0.04 1 441.3652 0.09 3 441.9170 0.03 1 442.2214 0.03 1 442.6203 0.11 4 443.4542 0.20 7 443.8891 0.01 0 444.4381 0.19 6 445.4116 0.37 12 445.9921 0.04 1 446.4737 0.16 5 447.2808 0.13 4 448.4496 0.61 20 449.4819 0.32 10 450.4003 0.07 2 450.7784 0.05 2 451.5453 0.15 5 452.4969 0.11 4 452.8121 0.03 1 453.3870 0.07 2 454.4558 0.09 3 456.6990 0.21 7 458.4727 0.43 14 459.4174 0.35 11 460.3471 0.26 9 460.7850 0.10 3 461.4568 0.44 14 461.8393 0.07 2 462.4632 0.25 8 463.3407 0.12 4 464.2812 0.10 3 464.5377 0.02 1 465.0223 0.04 1 465.5338 0.11 4 466.3620 0.07 2 467.3972 0.19 6 472.9591 1.30 43 474.4782 1.23 40 475.4736 4.75 155 476.4570 2.84 93 477.6222 0.15 5 477.9825 0.07 2 478.3595 0.07 2 478.6102 0.06 2 478.8775 0.01 0 479.3836 0.08 3 479.7546 0.06 2 480.0925 0.02 1 480.5310 0.13 4 481.4562 0.12 4 482.2538 0.08 3 482.8516 0.07 2 483.3743 0.10 3 484.4122 0.20 7 485.5657 0.15 5 486.4357 0.41 13 488.4774 30.54 999 489.4782 0.73 24 489.9793 0.11 4 490.6185 0.10 3 491.1137 0.06 2 491.5369 0.09 3 491.7755 0.04 1 492.0846 0.04 1 492.5708 0.07 2 492.8365 0.02 1 493.5238 0.09 3 494.4393 0.11 4 495.4030 0.09 3 496.4972 0.14 5 497.3108 0.16 5 497.6981 0.03 1 497.9203 0.03 1 498.4247 0.08 3 498.7400 0.06 2 499.5552 0.10 3 500.1859 0.04 1 500.5057 0.11 4 501.0042 0.05 2 501.3871 0.03 1 501.5658 0.02 1 502.1304 0.01 0 502.6680 0.03 1 502.9203 0.05 2 503.2852 0.05 2 503.8769 0.03 1 504.5572 0.02 1 504.7449 0.01 0 505.0709 0.04 1 505.2856 0.02 1 505.8068 0.05 2 506.3475 0.02 1 506.6284 0.03 1 506.9379 0.03 1 507.4636 0.11 4 508.4100 0.17 6 509.4751 0.14 5 509.9998 0.10 3 510.5423 1.18 39 511.4714 0.14 5 512.0259 0.06 2 512.4755 0.19 6 512.7288 0.07 2 512.9685 0.04 1 513.4751 0.12 4 513.7254 0.05 2 514.5078 0.11 4 515.1493 0.04 1 515.4955 0.02 1 515.9047 0.02 1 516.6407 0.06 2 517.0560 0.07 2 517.2839 0.03 1 517.9869 0.04 1 518.2943 0.02 1 518.6046 0.04 1 518.7905 0.02 1 519.4247 0.09 3 520.2493 0.06 2 521.1534 0.07 2 522.4850 0.18 6 523.4957 0.65 21 524.5215 0.83 27 525.5023 0.20 7 526.4757 0.17 6 527.5616 0.06 2 527.9427 0.04 1 528.3042 0.06 2 528.7287 0.09 3 529.1997 0.08 3 529.6873 0.02 1 530.1463 0.02 1 530.5829 0.05 2 531.0735 0.05 2 531.3855 0.07 2 531.6736 0.04 1 531.9722 0.03 1 532.4463 0.17 6 532.7823 0.03 1 533.5566 0.10 3 534.1118 0.11 4 534.6129 0.10 3 535.4053 0.19 6 536.4347 0.14 5 537.4417 0.45 15 538.4863 0.50 16 539.4814 0.52 17 540.5366 0.13 4 541.2722 0.16 5 541.8185 0.19 6 542.4775 0.19 6 542.8934 0.12 4 544.6439 0.30 10 550.5496 4.22 138 551.5138 1.20 39 552.5321 2.09 68 553.5347 16.19 530 568.3804 99.96 999 571.8143 2.28 75 573.1621 0.75 25 574.1153 0.36 12 //