MassBank Record: CA000052



 Diatoxanthin; FAB-EBEB; MS2; m/z: 566.41; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000052
RECORD_TITLE: Diatoxanthin; FAB-EBEB; MS2; m/z: 566.41; [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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000052.jpg

CH$NAME: Diatoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H54O2 CH$EXACT_MASS: 566.41238 CH$SMILES: C(C=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 CH$LINK: CAS 31063-73-7 CH$LINK: LIPIDBANK VCA0052 CH$LINK: NIKKAJI J17.464E
AC$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 551.5455 MS$FOCUSED_ION: PRECURSOR_M/Z 566.41 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=551.5455). set 999 for peak(m/z=566.4199,rel=2136).
PK$SPLASH: splash10-014i-2940010000-ddeb2f9b51d8d47459e1 PK$NUM_PEAK: 627 PK$PEAK: m/z int. rel.int. 0.8413 0.01 0 1.4004 0.05 1 3.4776 0.04 1 11.9919 0.01 0 12.6306 0.01 0 13.0131 0.02 0 14.0087 0.07 1 15.0187 0.25 5 19.0204 0.02 0 20.7550 0.01 0 21.4553 0.04 1 22.9795 0.07 1 23.5546 0.02 0 24.0083 0.01 0 24.9946 0.04 1 25.2165 0.01 0 26.0064 0.38 8 27.0186 3.20 68 28.0194 0.27 6 29.0242 3.38 72 30.0220 0.12 3 30.4651 0.03 1 31.0109 0.56 12 33.0088 0.01 0 34.3580 0.01 0 35.9835 0.04 1 36.3550 0.03 1 36.9962 0.53 11 37.4216 0.02 0 38.0030 1.15 25 38.5515 0.01 0 39.0186 8.86 189 39.4197 0.02 0 40.0213 0.97 21 41.0336 15.96 341 42.0329 0.48 10 43.0292 10.22 218 44.0254 0.54 12 45.0180 0.48 10 46.0690 0.05 1 47.5907 0.02 0 47.9942 0.02 0 48.2948 0.01 0 49.0085 0.29 6 49.3109 0.02 0 50.0058 3.19 68 50.4674 0.01 0 51.0157 6.98 149 51.4398 0.01 0 52.0191 1.95 42 53.0315 8.72 186 54.0348 0.45 10 55.0456 17.13 366 55.6817 0.01 0 56.0502 0.72 15 57.0599 9.04 193 57.4608 0.03 1 57.6955 0.02 0 58.0676 0.22 5 59.0453 1.83 39 59.7298 0.01 0 60.0298 0.37 8 60.4747 0.01 0 61.0174 0.72 15 61.3903 0.01 0 62.0178 2.50 53 62.4989 0.02 0 63.0281 7.24 155 64.0261 1.60 34 65.0365 8.62 184 66.0354 1.36 29 67.0489 10.25 219 67.7280 0.01 0 68.0555 0.67 14 69.0562 11.72 250 70.0460 0.49 10 71.0454 3.40 73 72.0506 0.18 4 73.0335 0.33 7 73.2828 0.04 1 74.0148 2.41 51 75.0262 3.13 67 76.0248 1.83 39 77.0351 23.17 495 78.0398 4.94 106 79.0475 16.53 353 80.0470 1.93 41 80.3629 0.05 1 81.0593 14.16 303 82.0543 0.82 18 82.5516 0.07 1 83.0659 6.28 134 83.6666 0.02 0 84.0436 0.34 7 84.4804 0.01 0 85.0618 10.09 216 86.0268 1.45 31 86.6448 0.06 1 87.0247 2.31 49 87.6137 0.03 1 88.0327 1.03 22 89.0496 4.14 88 90.0587 1.46 31 91.0637 40.37 863 92.0697 4.48 96 93.0793 19.49 416 93.6856 0.03 1 94.0714 1.46 31 94.5428 0.15 3 95.0884 12.16 260 96.0855 0.71 15 97.0847 1.43 31 98.0417 1.07 23 99.0409 0.93 20 99.5928 0.01 0 100.0395 0.38 8 100.2983 0.06 1 101.0702 1.37 29 102.0596 3.59 77 103.0718 8.97 192 104.0649 3.71 79 105.0822 43.56 931 106.0935 4.67 100 107.0973 17.94 383 108.0795 1.76 38 109.0965 7.67 164 110.0421 0.75 16 110.5946 0.08 2 111.0717 1.72 37 111.6370 0.06 1 112.0404 0.31 7 113.0426 1.19 25 114.0437 1.36 29 115.0543 29.15 623 116.0598 10.02 214 117.0642 19.93 426 118.0633 4.19 90 119.0773 38.48 822 120.0793 4.21 90 121.0854 13.01 278 122.0591 1.23 26 123.0693 3.53 75 124.0483 0.34 7 125.0774 0.75 16 126.0319 2.65 57 127.0500 11.27 241 128.0477 31.78 679 129.0521 31.98 683 130.0564 11.93 255 131.0632 24.05 514 132.0672 4.13 88 132.5244 0.17 4 133.0723 17.99 384 134.0649 2.31 49 135.0656 7.07 151 136.0486 0.66 14 137.0672 2.09 45 137.6072 0.06 1 138.0538 0.60 13 139.0429 6.39 137 140.0537 2.49 53 141.0503 26.73 571 142.0564 22.52 481 143.0634 30.40 650 144.0687 9.83 210 145.0778 23.59 504 146.0712 3.27 70 146.4382 0.26 6 147.0920 10.26 219 148.0803 1.46 31 149.1003 4.14 88 150.0640 1.97 42 151.0677 5.52 118 152.0653 16.46 352 153.0680 18.27 390 154.0828 8.59 184 155.0873 25.75 550 156.0954 15.22 325 157.1059 27.22 582 158.1116 6.99 149 159.1138 12.81 274 160.1282 2.72 58 161.1139 3.47 74 162.1003 0.92 20 163.0988 4.14 88 164.1008 3.37 72 165.0966 32.44 693 166.1073 11.39 243 167.1117 20.69 442 168.1134 8.44 180 169.1259 20.87 446 170.1320 8.12 174 171.1319 14.50 310 172.1367 3.34 71 172.5388 0.21 4 173.1464 8.36 179 174.1073 1.65 35 175.1440 4.46 95 176.0962 4.67 100 177.0930 4.24 91 178.0920 18.76 401 179.0930 25.33 541 180.1103 11.21 240 181.1055 19.86 424 182.1114 7.70 165 183.1135 16.70 357 184.1149 4.47 96 185.1269 7.33 157 186.1180 1.47 31 187.1127 3.93 84 188.1136 1.74 37 189.0808 12.45 266 190.0828 5.49 117 191.0941 15.32 327 192.0902 12.28 262 193.0997 20.58 440 194.1026 10.64 227 195.1104 18.88 403 196.1173 5.70 122 197.1205 11.60 248 198.1126 2.33 50 199.1269 4.11 88 200.0769 2.37 51 201.1239 3.88 83 202.0850 13.08 280 203.0869 14.00 299 204.0966 5.90 126 205.0995 12.67 271 206.1073 9.61 205 207.1127 16.43 351 208.1127 6.71 143 209.1408 12.36 264 210.1331 3.01 64 211.1447 5.19 111 212.1308 1.56 33 213.1245 4.04 86 214.1259 1.84 39 215.1075 12.96 277 216.1243 6.81 146 217.1314 12.95 277 218.1361 5.72 122 219.1383 12.52 268 220.1540 6.23 133 221.1643 10.57 226 222.1605 4.21 90 223.1702 6.11 131 224.1774 2.28 49 225.1850 3.01 64 226.1377 4.15 89 227.1578 4.90 105 228.1433 5.26 112 229.1535 10.68 228 230.1565 5.39 115 231.1570 10.56 226 232.1666 5.44 116 233.1736 10.22 218 234.1723 4.15 89 235.1802 6.88 147 236.1855 2.55 54 237.1809 4.37 93 238.1767 1.53 33 239.1509 6.88 147 240.1445 2.70 58 241.1501 5.62 120 242.1633 4.09 87 243.1682 8.75 187 243.6481 0.27 6 244.1748 4.34 93 245.1701 8.66 185 246.1892 3.82 82 247.1925 7.79 166 248.1931 2.73 58 249.2044 4.79 102 250.1720 1.89 40 251.1986 2.88 62 252.1595 3.65 78 253.1721 5.02 107 254.1804 2.93 63 255.1856 6.22 133 256.1985 3.62 77 257.1911 7.07 151 258.1899 3.78 81 259.1905 5.93 127 260.1958 2.58 55 261.2014 4.84 103 262.2323 1.75 37 263.1958 3.69 79 264.1890 1.17 25 265.2031 3.15 67 266.1836 2.60 56 267.2057 5.09 109 268.2059 2.54 54 269.2226 5.32 114 270.2175 2.67 57 271.2259 5.00 107 272.2471 2.17 46 273.2337 4.37 93 274.2175 1.77 38 275.2503 2.62 56 276.2199 1.90 41 277.2104 2.69 57 278.2071 1.64 35 279.2040 3.60 77 280.2115 1.88 40 281.2384 4.39 94 282.2376 2.50 53 283.2473 5.51 118 284.2322 1.93 41 285.2468 3.56 76 286.2440 1.24 26 287.2473 2.82 60 288.2356 0.97 21 289.2039 2.33 50 290.2491 0.99 21 291.2296 1.95 42 292.2428 1.07 23 293.2207 2.94 63 294.2359 1.62 35 295.2321 3.12 67 296.2343 1.66 35 297.2339 2.95 63 298.2041 1.03 22 299.2381 2.41 51 300.2117 1.03 22 301.2432 1.99 43 302.1994 1.02 22 303.1840 1.50 32 304.2383 0.91 19 305.2218 1.88 40 306.2115 0.85 18 307.2294 2.48 53 308.2283 1.30 28 309.2289 1.70 36 310.2416 1.20 26 311.2307 1.82 39 312.2498 0.81 17 313.1977 1.39 30 314.1845 0.71 15 315.2085 1.53 33 316.2328 0.87 19 317.2275 1.23 26 318.2462 1.10 24 319.2443 1.73 37 320.2500 0.81 17 321.2425 1.71 37 322.2501 0.86 18 323.2355 1.37 29 324.2226 0.60 13 325.2501 1.13 24 325.6204 0.14 3 326.2435 0.58 12 327.2445 1.29 28 328.2160 0.56 12 329.2516 1.29 28 329.7382 0.10 2 330.2933 0.53 11 331.2531 1.44 31 332.2811 0.74 16 333.2840 2.61 56 334.2812 1.42 30 335.2786 1.63 35 336.2612 0.86 18 337.2574 1.06 23 337.7422 0.14 3 338.2939 0.50 11 339.2964 0.94 20 340.2321 0.41 9 341.2929 0.62 13 342.2809 0.36 8 343.2796 0.87 19 344.2665 0.53 11 345.2699 1.62 35 346.2869 0.92 20 347.2847 2.25 48 348.2692 0.74 16 349.2702 1.19 25 350.2849 0.67 14 351.2594 0.44 9 352.2997 0.28 6 353.2894 0.44 9 354.2540 0.32 7 355.2679 0.76 16 356.3221 0.38 8 357.3035 1.00 21 358.2684 0.55 12 358.5413 0.15 3 359.3001 1.40 30 360.2977 1.31 28 361.3073 1.23 26 362.2812 0.69 15 363.2583 0.65 14 364.2967 0.20 4 364.5996 0.09 2 365.2845 0.33 7 366.2933 0.28 6 366.6381 0.10 2 367.2784 0.38 8 368.2696 0.37 8 369.2728 0.46 10 369.7625 0.07 1 370.3553 0.34 7 371.2932 0.86 18 372.3145 0.50 11 373.3347 1.13 24 373.7435 0.10 2 374.3372 0.46 10 375.2861 0.61 13 376.3456 0.47 10 377.3992 0.38 8 378.2007 0.22 5 378.7037 0.07 1 379.3158 0.46 10 380.2369 0.21 4 380.8117 0.06 1 381.3120 0.28 6 381.6405 0.11 2 382.3662 0.34 7 383.3385 0.65 14 384.3183 0.33 7 385.3207 0.49 10 385.7465 0.06 1 386.3157 0.25 5 387.3004 0.57 12 388.3226 0.52 11 388.7096 0.12 3 389.3344 0.37 8 389.8172 0.06 1 390.2596 0.25 5 390.5959 0.06 1 391.3150 0.47 10 391.7187 0.05 1 392.3122 0.11 2 393.3111 0.32 7 393.7612 0.06 1 394.5568 0.12 3 395.3419 0.35 7 395.7638 0.07 1 396.3516 0.25 5 397.3464 0.64 14 398.4056 0.31 7 399.3423 0.81 17 400.3494 0.49 10 401.3476 0.56 12 402.4103 0.42 9 403.3444 0.37 8 403.6812 0.10 2 404.3344 0.16 3 404.5585 0.06 1 404.7810 0.04 1 405.3322 0.29 6 405.6339 0.06 1 406.3643 0.20 4 407.3175 0.15 3 407.4967 0.06 1 407.7597 0.06 1 408.3633 0.39 8 409.3794 0.29 6 410.3627 0.37 8 411.4178 0.46 10 412.3999 0.55 12 413.3626 1.42 30 414.3627 0.47 10 415.3331 0.40 9 415.8759 0.10 2 416.4261 0.22 5 417.3623 0.20 4 417.8499 0.05 1 418.3643 0.23 5 418.8355 0.06 1 419.4428 0.35 7 420.0845 0.12 3 420.5019 0.15 3 420.8396 0.08 2 421.3402 0.41 9 422.2279 0.23 5 423.3742 0.23 5 424.2949 0.27 6 424.7613 0.07 1 425.3906 0.40 9 425.7180 0.06 1 426.4027 0.57 12 427.3641 0.73 16 428.3599 0.31 7 428.6934 0.13 3 429.4306 0.23 5 430.3459 0.25 5 431.2328 0.16 3 432.2245 0.19 4 433.3180 0.30 6 434.1678 0.14 3 434.4401 0.08 2 435.3064 0.24 5 436.3568 0.26 6 437.2786 0.23 5 438.9893 0.43 9 440.2930 0.21 4 441.5670 0.24 5 442.2377 0.22 5 443.5238 0.50 11 444.2680 0.66 14 445.2130 0.52 11 446.3092 0.19 4 447.3741 0.25 5 447.8729 0.10 2 448.3463 0.14 3 448.5739 0.06 1 448.8571 0.06 1 449.3544 0.36 8 450.4646 0.31 7 451.3321 0.40 9 451.7950 0.11 2 452.2775 0.21 4 452.5982 0.09 2 453.4389 0.24 5 453.9634 0.23 5 454.4984 0.29 6 455.5037 0.40 9 456.3523 0.33 7 457.3866 0.30 6 459.1005 0.50 11 460.4763 0.40 9 461.4121 0.50 11 462.4094 0.18 4 463.3513 0.19 4 464.3501 0.14 3 465.3536 0.36 8 466.4215 0.86 18 467.4700 0.24 5 468.5816 0.12 3 469.5689 0.17 4 470.4438 0.19 4 471.3234 0.20 4 472.3738 0.22 5 473.4123 0.35 7 474.4749 4.91 105 475.3622 0.26 6 475.8583 0.09 2 476.3845 0.21 4 476.8297 0.17 4 477.4713 0.25 5 478.4217 0.16 3 479.4861 0.37 8 480.4772 0.32 7 481.4039 0.35 7 482.4580 0.17 4 483.1995 0.09 2 483.5274 0.06 1 483.8658 0.05 1 484.3480 0.15 3 484.7073 0.07 1 485.4216 0.30 6 485.9442 0.03 1 486.4669 0.32 7 487.4688 0.36 8 488.4978 0.12 3 489.1868 0.10 2 489.5523 0.12 3 490.0451 0.05 1 490.6024 0.09 2 491.4248 0.31 7 492.4166 0.20 4 493.4234 0.31 7 494.4034 0.22 5 495.5872 0.22 5 496.1146 0.18 4 497.3630 0.15 3 497.8051 0.11 2 498.1049 0.07 1 498.4945 0.17 4 499.0102 0.17 4 499.2410 0.14 3 499.7146 0.05 1 500.7189 0.09 2 501.0532 0.07 1 501.3695 0.04 1 501.8912 0.05 1 502.4609 0.13 3 503.4489 0.15 3 504.0516 0.10 2 505.2331 0.25 5 506.3907 0.28 6 507.4779 0.46 10 508.5127 0.41 9 509.4396 0.23 5 510.4987 0.26 6 511.6806 0.10 2 512.1728 0.05 1 512.5453 0.07 1 512.9269 0.07 1 513.3024 0.09 2 513.6885 0.10 2 514.3588 0.15 3 514.6341 0.08 2 515.4018 0.13 3 515.8358 0.07 1 516.1201 0.05 1 517.4670 0.26 6 517.8576 0.07 1 518.4787 0.19 4 519.6910 0.11 2 520.4515 0.31 7 521.4334 0.46 10 522.4993 0.53 11 523.3317 0.33 7 524.6072 0.28 6 525.6074 0.24 5 527.2606 0.32 7 528.0797 0.32 7 529.2103 0.34 7 530.5582 0.55 12 533.2198 2.32 50 534.4138 0.25 5 535.4354 0.78 17 536.5067 0.90 19 537.4910 0.36 8 538.3675 0.13 3 540.4069 0.40 9 548.5485 11.07 237 550.5215 4.89 104 551.5455 46.75 999 552.5332 1.09 23 566.4199 99.97 999 568.9278 5.64 121 569.9166 2.01 43 571.0014 0.93 20 572.3185 0.42 9 573.5338 0.18 4 //