MassBank Record: CA000039



 beta-Cryptoxathin-5,6-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: CA000039
RECORD_TITLE: beta-Cryptoxathin-5,6-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
PUBLICATION: Takashi Maoka, Naoshige Akimoto, Yasuhiro Fujiwara, and Keiji Hashimoto, Structure of New Carotenoids with the 6-Oxo-? End Group from the Fruits of Paprika, Capsicum annuum, J. Nat. Prod., 67, 115-117 (2004).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000039.jpg

CH$NAME: beta-Cryptoxathin-5,6-epoxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C CH$IUPAC: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1 CH$LINK: CAS 188116-19-0 CH$LINK: NIKKAJI J777.869D
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$FOCUSED_ION: BASE_PEAK 105.1147 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1147). set 999 for peak(m/z=568.4164,rel=1642).
PK$SPLASH: splash10-066u-3920010000-20871e227abb413b4eb3 PK$NUM_PEAK: 642 PK$PEAK: m/z int. rel.int. 13.0247 0.01 0 14.0369 0.04 1 15.0403 0.17 3 19.0219 0.01 0 22.9979 0.01 0 23.9817 0.01 0 25.0223 0.02 0 26.0297 0.23 4 27.0391 1.99 33 28.0461 0.20 3 29.0527 2.29 38 30.0382 0.01 0 31.0344 0.22 4 31.4668 0.01 0 36.0490 0.01 0 37.0357 0.18 3 37.3019 0.01 0 38.0322 0.55 9 38.6589 0.03 0 39.0467 5.62 92 39.4194 0.01 0 40.0482 0.58 10 40.5273 0.01 0 41.0603 15.19 250 41.5798 0.04 1 42.0605 0.40 7 42.5545 0.01 0 43.0429 40.40 664 44.0579 0.24 4 44.4822 0.01 0 45.0503 0.37 6 45.5420 0.01 0 45.9642 0.02 0 47.0129 0.02 0 48.0391 0.02 0 48.3334 0.01 0 49.0478 0.11 2 49.3913 0.02 0 50.0339 1.29 21 50.3495 0.01 0 51.0469 3.70 61 52.0535 1.31 22 53.0613 7.39 121 53.4826 0.01 0 54.0598 0.31 5 55.0738 22.81 375 55.7562 0.02 0 56.0817 0.48 8 57.0888 5.75 94 57.4751 0.02 0 58.0582 0.17 3 59.0750 0.91 15 60.0930 0.01 0 60.5711 0.01 0 61.0338 0.21 3 62.0480 0.89 15 63.0534 3.06 50 63.4721 0.04 1 64.0583 0.75 12 65.0648 6.02 99 66.0695 1.08 18 67.0781 11.17 183 67.6402 0.01 0 68.0833 0.56 9 69.0898 35.27 579 69.6815 0.01 0 70.0685 0.59 10 70.3931 0.01 0 71.0725 3.79 62 71.5210 0.01 0 72.0653 0.06 1 72.5715 0.01 0 73.0602 0.18 3 74.0437 0.76 12 75.0623 1.25 21 75.4317 0.11 2 76.0483 0.78 13 77.0684 20.29 333 78.0767 3.83 63 79.0792 20.34 334 80.0835 2.15 35 81.0918 25.06 412 82.0917 0.65 11 83.0981 10.93 180 83.5367 0.08 1 84.0655 0.13 2 84.4345 0.02 0 85.0886 6.20 102 85.6778 0.02 0 86.0724 0.39 6 86.6403 0.02 0 87.0702 9.07 149 88.0602 0.36 6 89.0679 1.95 32 90.0806 0.75 12 91.0957 43.61 716 92.1029 3.80 62 93.1110 30.37 499 94.1133 1.61 26 95.1211 25.46 418 96.1090 0.79 13 96.6024 0.02 0 97.1210 2.88 47 98.0764 0.32 5 98.5901 0.06 1 99.0899 0.67 11 100.0871 0.13 2 101.0875 0.91 15 101.4940 0.19 3 102.1003 2.26 37 103.1046 8.24 135 104.1120 3.63 60 105.1147 60.82 999 106.1205 5.59 92 107.1269 30.77 505 108.1182 1.97 32 109.1311 15.59 256 110.1005 0.48 8 111.1167 2.23 37 112.0732 0.15 2 112.2772 0.07 1 113.1060 1.74 29 114.1257 0.83 14 115.0894 21.94 360 116.0948 8.65 142 117.0991 23.02 378 118.0980 4.40 72 119.1119 54.80 900 120.1165 4.98 82 121.1211 23.18 381 122.1041 2.03 33 123.1129 14.11 232 124.1108 0.30 5 125.1032 4.53 74 126.0751 1.08 18 127.0810 8.20 135 128.0854 26.07 428 129.0897 32.26 530 130.0925 12.58 207 131.0978 32.12 528 132.1003 6.22 102 133.1108 32.47 533 134.1116 2.50 41 135.1121 8.59 141 136.0964 1.74 29 137.1232 4.30 71 138.1304 0.36 6 139.0807 3.96 65 140.1011 1.35 22 141.0880 22.91 376 142.0953 21.55 354 143.1009 38.38 630 144.1089 12.02 197 145.1151 42.88 704 146.1182 4.30 71 147.1278 15.19 250 148.1203 1.22 20 149.1332 4.32 71 150.1066 0.89 15 151.1088 4.34 71 152.1035 8.65 142 153.1047 13.38 220 154.1153 6.79 112 155.1225 27.34 449 156.1320 16.45 270 157.1382 38.29 629 158.1522 6.98 115 159.1530 27.31 449 160.1603 3.37 55 161.1656 9.95 163 162.1618 0.91 15 163.1504 3.28 54 164.1567 1.45 24 165.1340 20.38 335 166.1376 6.79 112 167.1504 17.38 285 168.1525 7.40 122 169.1635 24.65 405 170.1697 9.67 159 171.1709 22.80 375 172.1671 3.84 63 173.1811 13.21 217 174.1887 1.34 22 175.1899 8.16 134 176.1363 1.63 27 177.1701 4.54 75 178.1335 10.08 166 179.1345 16.15 265 180.1447 8.04 132 181.1470 20.05 329 182.1499 7.62 125 183.1535 22.59 371 184.1677 5.02 82 185.1668 13.21 217 186.1722 2.48 41 187.1740 7.28 120 188.1663 1.44 24 189.1434 5.91 97 190.1498 2.46 40 191.1281 8.01 132 192.1284 6.56 108 193.1336 16.84 277 194.1394 7.08 116 195.1501 20.33 334 196.1584 5.46 90 197.1586 17.59 289 198.1666 2.63 43 199.1737 8.25 136 200.1597 1.44 24 201.1851 4.86 80 202.1332 4.91 81 203.1568 7.02 115 204.1433 2.75 45 205.1390 6.83 112 206.1425 4.97 82 207.1551 12.46 205 208.1653 5.37 88 209.1716 13.15 216 210.1741 2.96 49 211.1828 8.30 136 212.1979 1.44 24 213.1960 3.86 63 214.2032 0.84 14 215.1644 5.64 93 216.1653 2.41 40 217.1637 5.08 83 218.1742 2.57 42 219.1793 7.19 118 220.1979 3.97 65 221.1995 9.96 164 222.2176 2.45 40 223.2098 7.86 129 224.2200 1.46 24 225.2189 4.26 70 226.2021 1.59 26 227.2237 2.99 49 228.1844 1.70 28 229.1937 3.92 64 230.1996 1.90 31 231.1987 5.16 85 232.1937 2.13 35 233.2096 6.08 100 234.2141 2.32 38 235.2220 5.80 95 236.2156 1.81 30 237.2300 4.82 79 238.2288 0.84 14 239.2293 4.11 68 240.2551 0.97 16 241.2286 3.18 52 242.1921 1.17 19 243.2351 3.94 65 244.2184 1.46 24 244.6537 0.12 2 245.2122 3.90 64 245.6418 0.17 3 246.2474 1.84 30 247.2332 4.53 74 248.2383 1.15 19 249.2496 3.75 62 250.2422 1.01 17 251.2468 3.43 56 252.2371 1.43 23 253.2497 3.63 60 253.6834 0.15 2 254.2553 1.09 18 255.2459 2.32 38 256.2441 1.11 18 257.2177 1.98 33 258.2165 1.07 18 259.2392 2.62 43 260.2637 1.07 18 261.2502 3.07 50 262.2384 0.85 14 263.2594 2.96 49 264.2777 0.71 12 265.2801 2.33 38 266.2518 0.91 15 267.2813 2.81 46 268.2550 0.72 12 268.7464 0.08 1 269.2792 2.07 34 270.2372 0.57 9 271.2737 1.92 32 272.2292 0.83 14 273.2689 2.17 36 273.7970 0.12 2 274.2971 0.64 11 275.2900 1.88 31 276.2715 0.91 15 277.3093 1.64 27 278.3178 0.68 11 278.6590 0.07 1 279.3104 1.49 24 280.3106 0.83 14 281.3243 1.81 30 282.3250 0.99 16 283.2654 1.15 19 284.3035 0.39 6 284.7621 0.13 2 285.3050 1.61 26 286.3022 0.82 13 287.2967 1.56 26 288.2974 0.39 6 289.3115 1.60 26 290.2814 0.46 8 291.3137 1.34 22 292.3108 0.46 8 293.3258 0.98 16 294.2951 0.43 7 294.6089 0.10 2 295.2810 0.92 15 296.2849 0.46 8 297.2741 0.71 12 298.3006 0.56 9 299.2992 1.65 27 300.2521 0.31 5 301.3015 1.28 21 302.2755 0.30 5 303.2972 1.34 22 304.3132 0.33 5 305.3042 0.91 15 306.2864 0.43 7 307.3016 0.77 13 308.3021 0.26 4 309.2924 0.64 11 310.2635 0.24 4 311.2735 0.75 12 312.2882 0.41 7 313.2956 0.69 11 314.2378 0.30 5 315.3021 0.72 12 315.6783 0.06 1 316.3280 0.35 6 317.3080 0.86 14 318.3193 0.40 7 319.3160 0.87 14 320.3069 0.46 8 321.3353 0.87 14 322.3340 0.49 8 322.7568 0.06 1 323.2838 0.44 7 324.2903 0.14 2 325.2926 0.94 15 326.3561 0.20 3 327.3155 0.49 8 327.6985 0.08 1 328.3153 0.15 2 328.5940 0.06 1 329.3168 0.81 13 330.2887 0.26 4 330.7552 0.07 1 331.3397 0.78 13 332.3712 0.51 8 333.3594 1.07 18 334.3924 0.37 6 335.3765 1.36 22 336.3934 0.19 3 336.8178 0.05 1 337.3123 0.43 7 338.3117 0.18 3 339.3039 0.37 6 339.9102 0.03 0 340.4034 0.11 2 340.7894 0.07 1 341.3571 0.31 5 342.3155 0.21 3 343.3828 0.57 9 344.3251 0.20 3 345.3689 0.72 12 346.3591 0.48 8 347.3585 0.79 13 347.7911 0.10 2 348.3983 0.27 4 349.3428 0.29 5 350.3501 0.09 1 351.3381 0.30 5 352.3353 2.09 34 353.3609 0.40 7 353.7641 0.08 1 354.5406 0.05 1 355.3814 0.36 6 356.4209 0.15 2 357.3725 0.49 8 358.4004 0.28 5 359.4055 0.80 13 359.8475 0.05 1 360.3897 0.46 8 361.3247 0.28 5 362.3705 0.11 2 363.3506 0.28 5 363.7570 0.05 1 364.3787 0.26 4 365.3606 0.83 14 366.3770 0.16 3 366.6536 0.07 1 367.3488 0.32 5 367.9109 0.05 1 368.4028 0.21 3 369.3748 0.29 5 369.9281 0.05 1 370.4591 0.07 1 371.3730 0.42 7 372.4082 0.57 9 372.6938 0.10 2 373.4244 0.31 5 373.9549 0.04 1 374.4450 0.21 3 374.9052 0.04 1 375.4373 0.30 5 376.3579 0.32 5 377.3460 0.35 6 377.7990 0.05 1 378.3910 0.40 7 379.4137 0.27 4 380.3079 0.13 2 381.3338 0.17 3 381.8259 0.06 1 382.4466 0.14 2 383.4055 0.39 6 383.8199 0.04 1 384.4528 0.09 1 385.4493 0.46 8 386.4130 0.81 13 387.4532 0.75 12 388.4381 2.08 34 389.4186 0.34 6 390.4472 0.19 3 390.6628 0.08 1 391.3995 0.54 9 391.9026 0.02 0 392.4133 0.12 2 393.3913 0.17 3 394.2046 0.07 1 394.5356 0.10 2 394.7574 0.05 1 395.3985 0.21 3 396.4068 0.16 3 397.3912 0.27 4 398.3893 0.21 3 399.4413 0.24 4 400.4471 0.29 5 400.8683 0.04 1 401.4245 0.34 6 402.4544 0.24 4 403.3375 0.18 3 403.4965 0.08 1 404.1787 0.09 1 404.4936 0.09 1 405.3568 0.13 2 406.3936 0.12 2 407.3184 0.15 2 407.6656 0.06 1 407.8960 0.04 1 408.4138 0.03 0 408.6368 0.02 0 409.4181 0.26 4 410.4763 0.27 4 411.4569 0.25 4 412.4690 1.20 20 413.4407 0.44 7 414.4290 0.24 4 415.4414 0.17 3 415.8053 0.05 1 416.4389 0.54 9 417.4170 0.18 3 417.8410 0.09 1 418.4417 0.15 2 418.8027 0.03 0 419.4770 0.21 3 420.3595 0.14 2 420.7730 0.04 1 421.4350 0.14 2 421.7928 0.03 0 422.4873 0.76 12 423.4454 0.17 3 424.3900 0.23 4 425.4232 0.51 8 425.8185 0.10 2 426.5163 0.21 3 426.9371 0.07 1 427.4643 0.17 3 427.8701 0.03 0 428.5860 0.07 1 429.4368 0.19 3 430.4734 0.12 2 431.4277 0.61 10 432.4181 0.17 3 433.3231 0.23 4 433.7547 0.05 1 434.4695 0.29 5 434.8546 0.06 1 435.4211 0.14 2 436.4208 0.14 2 437.3861 0.29 5 437.6410 0.14 2 438.3080 0.18 3 438.8717 0.10 2 439.4489 0.70 11 441.1957 0.60 10 441.7805 0.20 3 442.6308 0.06 1 443.3897 0.15 2 444.4141 0.18 3 445.4701 0.22 4 445.8646 0.08 1 446.3041 0.20 3 446.8352 0.15 2 447.3768 0.28 5 448.4991 0.39 6 449.5389 0.22 4 450.5083 0.17 3 451.3593 0.20 3 452.5014 0.19 3 453.4080 0.32 5 454.5759 0.18 3 454.9947 0.10 2 455.5021 0.49 8 457.8010 0.44 7 459.5463 0.36 6 460.5180 0.22 4 461.4284 0.35 6 461.8093 0.08 1 462.5427 0.30 5 463.4412 0.19 3 463.7247 0.04 1 464.3082 0.05 1 465.4678 0.25 4 466.4055 0.16 3 467.4753 0.53 9 468.4986 0.73 12 469.4815 0.18 3 471.2360 0.24 4 472.9185 0.30 5 474.4062 0.33 5 475.5186 1.12 18 476.5261 11.25 185 477.5831 0.27 4 478.5952 0.08 1 479.5623 0.16 3 480.3733 0.06 1 481.4652 0.24 4 481.8978 0.14 2 482.5031 0.51 8 483.5378 0.28 5 484.5817 0.23 4 485.2027 0.11 2 485.5987 0.05 1 485.9107 0.04 1 486.5302 0.12 2 488.5315 5.30 87 489.5322 0.96 16 490.0979 0.06 1 490.4760 0.02 0 491.2533 0.11 2 491.7410 0.03 0 492.4673 0.07 1 492.8214 0.04 1 493.5298 0.11 2 494.4753 0.39 6 495.4555 0.24 4 495.9778 0.07 1 496.4897 0.10 2 497.4565 0.12 2 498.0539 0.07 1 498.5493 0.08 1 498.9412 0.05 1 499.4622 0.07 1 500.0252 0.02 0 500.4951 0.06 1 500.8255 0.05 1 501.4982 0.05 1 502.1259 0.05 1 502.3181 0.03 0 502.9128 0.02 0 503.1981 0.03 0 503.4459 0.04 1 503.8633 0.03 0 504.3244 0.06 1 504.5692 0.02 0 505.1219 0.07 1 505.5004 0.08 1 506.0802 0.07 1 506.6134 0.06 1 507.5282 0.20 3 507.9758 0.04 1 508.5031 0.27 4 508.8321 0.09 1 509.5517 0.17 3 510.5303 1.18 19 511.4819 0.27 4 511.9225 0.04 1 512.5054 0.15 2 513.3926 0.15 2 513.6849 0.13 2 514.1750 0.08 1 515.1613 0.12 2 515.8133 0.10 2 516.9211 0.17 3 517.4937 0.09 1 517.7441 0.07 1 517.9689 0.05 1 518.7410 0.06 1 519.6391 0.10 2 520.3048 0.04 1 520.9720 0.09 1 521.4833 0.04 1 521.9062 0.05 1 522.3320 0.12 2 522.7564 0.05 1 523.3698 0.27 4 523.7432 0.11 2 524.5395 0.55 9 525.5458 0.83 14 526.5387 0.15 2 527.4236 0.09 1 528.1722 0.05 1 528.6882 0.04 1 529.1682 0.10 2 529.5223 0.09 1 530.8154 0.13 2 531.4935 0.15 2 531.9691 0.10 2 533.0974 0.12 2 534.1388 0.24 4 535.4323 0.53 9 535.9245 0.11 2 536.5593 0.18 3 537.5168 0.54 9 538.4848 1.01 17 539.5519 0.57 9 540.6266 1.01 17 541.2451 0.16 3 543.7461 0.33 5 550.6187 4.44 73 551.6535 0.94 15 552.5697 1.53 25 553.6082 10.62 174 568.4164 99.96 999 571.5606 5.47 90 572.8349 1.87 31 573.9412 0.92 15 //