MassBank Record: CA000056



 Flavuxanthin; FAB-EBEB; MS2; m/z: 704.55; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000056
RECORD_TITLE: Flavuxanthin; FAB-EBEB; MS2; m/z: 704.55; [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: Philipp Krubasik, Shinichi Takaichi, Takashi Maoka, Miki Kobayashi, Kazumori Masamoto and Gerhard Sandmann,  Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediate, Arch. Microbiol, 176, 217-223 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000056.jpg

CH$NAME: Flavuxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C50H72O2 CH$EXACT_MASS: 704.55323 CH$SMILES: C(C(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C)CCC(CC=C(C)CO)C(C)=C)C)C)=CC=C(C)CCC(CC=C(C)CO)C(C)=C CH$IUPAC: InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+ CH$LINK: NIKKAJI J1.635.645J
AC$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 105.1180 MS$FOCUSED_ION: PRECURSOR_M/Z 704.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1180). set 999 for peak(m/z=704.6538,rel=3194).
PK$SPLASH: splash10-0zfr-2920001100-4c3b3b1a216070e45108 PK$NUM_PEAK: 770 PK$PEAK: m/z int. rel.int. 0.2794 0.01 0 0.3610 0.01 0 0.4733 0.01 0 6.0620 0.03 1 7.9843 0.01 0 10.3926 0.01 0 12.5693 0.01 0 14.0248 0.01 0 15.0230 0.03 1 15.1763 0.02 1 23.0838 0.04 1 26.0285 0.06 2 27.0364 0.61 19 28.0527 0.09 3 29.0482 1.44 46 30.0406 0.02 1 31.0368 0.37 12 37.0176 0.04 1 37.4271 0.01 0 38.0332 0.14 4 38.5928 0.01 0 39.0455 1.88 60 40.0574 0.24 8 41.0600 6.23 199 42.0549 0.08 3 43.0430 16.24 519 43.6366 0.01 0 44.0526 0.05 2 45.0462 0.25 8 45.5823 0.01 0 47.6007 0.02 1 48.6843 0.01 0 49.0408 0.03 1 50.0441 0.34 11 51.0460 0.90 29 51.4197 0.01 0 52.0608 0.35 11 53.0621 2.91 93 53.5067 0.01 0 54.0601 0.14 4 55.0786 10.72 343 56.0908 0.12 4 56.5836 0.01 0 57.0871 3.20 102 58.0588 0.06 2 59.0791 0.19 6 60.0225 0.01 0 60.3672 0.01 0 61.0240 0.06 2 62.0471 0.22 7 63.0584 0.73 23 63.5238 0.02 1 64.0652 0.18 6 65.0734 2.17 69 66.0748 0.48 15 66.4938 0.02 1 67.0848 6.77 216 68.0935 0.62 20 69.0978 7.82 250 70.0847 0.10 3 70.3313 0.01 0 71.0855 1.04 33 71.7424 0.01 0 73.0365 0.02 1 74.0501 0.19 6 75.0791 0.28 9 76.0576 0.22 7 76.2775 0.07 2 77.0675 7.55 241 78.0706 1.29 41 79.0829 11.02 352 80.0883 1.43 46 81.0984 22.22 710 82.0893 0.26 8 83.0952 2.70 86 84.0802 0.17 5 84.3766 0.01 0 85.1028 0.72 23 86.0604 0.06 2 87.0055 0.17 5 88.0641 0.06 2 89.0664 0.47 15 89.3960 0.19 6 90.0928 0.33 11 91.0883 19.16 612 92.0956 2.14 68 93.1056 23.51 751 94.1166 1.13 36 95.1256 15.03 480 96.1308 0.08 3 97.1198 0.94 30 98.0565 0.04 1 99.0929 0.13 4 99.4540 0.01 0 100.0988 0.04 1 101.0819 0.26 8 102.1333 0.70 22 103.1035 2.81 90 104.1184 1.45 46 105.1180 31.26 999 106.1230 2.75 88 107.1331 19.88 635 108.1374 0.84 27 109.1532 9.33 298 110.1503 0.12 4 111.1172 0.51 16 112.1175 0.07 2 113.1055 0.20 6 113.6371 0.12 4 114.1259 0.20 6 115.1030 7.49 239 116.1093 3.04 97 117.1157 9.98 319 118.1158 2.13 68 119.1274 30.78 984 120.1374 3.05 97 121.1426 11.54 369 122.1022 0.21 7 123.1514 1.94 62 124.2089 0.05 2 125.1191 0.32 10 126.0962 0.25 8 127.1060 2.71 87 128.0959 9.07 290 129.1071 13.00 415 130.1131 6.24 199 131.1207 18.24 583 132.1313 5.04 161 133.1367 19.27 616 134.1319 1.38 44 135.1467 3.34 107 136.0631 0.11 4 137.1506 0.50 16 138.1378 0.12 4 139.0929 0.78 25 140.1495 0.38 12 141.1020 8.05 257 142.1109 8.77 280 143.1196 21.58 690 144.1245 7.03 225 145.1272 28.66 916 146.1312 1.95 62 147.1397 7.38 236 148.1223 0.35 11 149.1551 0.98 31 150.1485 0.17 5 151.1107 0.77 25 152.1029 2.81 90 153.1131 4.46 143 154.1176 2.51 80 155.1231 10.99 351 156.1297 9.15 292 157.1425 23.34 746 158.1632 3.70 118 159.1661 11.08 354 160.1923 0.74 24 161.1853 2.02 65 162.1638 0.15 5 163.1930 0.90 29 164.1923 0.49 16 165.1323 6.53 209 166.1352 2.68 86 167.1562 7.16 229 168.1540 3.23 103 169.1648 13.58 434 170.1713 4.83 154 171.1856 12.28 392 172.1818 1.68 54 173.1927 4.82 154 174.1906 0.40 13 175.2206 2.21 71 176.1577 0.42 13 177.2172 0.79 25 178.1521 3.39 108 179.1719 6.94 222 180.1752 3.55 113 181.1758 10.31 329 182.1806 4.86 155 183.1932 14.97 478 184.2031 2.86 91 185.2068 7.91 253 186.2183 1.36 43 187.2095 2.00 64 188.2085 0.23 7 189.1610 1.50 48 190.1491 0.74 24 191.1660 2.86 91 192.1555 2.73 87 193.1668 7.42 237 194.1788 4.20 134 195.1809 12.97 414 196.1855 3.25 104 197.1890 12.89 412 198.1985 2.30 74 199.1998 3.70 118 200.2317 0.55 18 201.2009 0.84 27 202.1477 1.40 45 202.5781 0.17 5 203.1639 2.08 66 204.1526 0.98 31 205.1665 3.04 97 206.1652 3.06 98 207.1769 7.35 235 208.1856 2.89 92 209.1915 10.17 325 210.1890 1.62 52 211.1978 4.97 159 212.2267 0.87 28 213.1994 1.40 45 214.1939 0.20 6 214.5386 0.08 3 215.1677 1.50 48 216.1455 1.06 34 216.5457 0.12 4 217.1577 2.48 79 218.1651 1.24 40 219.1820 3.38 108 220.1781 2.14 68 221.1996 5.98 191 222.2128 1.74 56 223.2104 4.29 137 224.2032 0.67 21 225.2430 1.77 57 226.1868 0.56 18 226.5337 0.14 4 227.1900 0.63 20 228.1670 0.58 19 229.2052 1.64 52 230.2100 0.86 27 231.1973 2.61 83 232.2013 1.50 48 233.2129 4.12 132 234.2393 1.14 36 235.2376 3.59 115 236.2614 0.77 25 237.2606 2.15 69 238.2674 0.34 11 239.2333 0.92 29 240.1906 0.26 8 241.2563 0.79 25 242.2163 0.53 17 243.2488 1.56 50 244.2204 0.56 18 245.2326 2.44 78 246.2369 1.04 33 247.2524 3.37 108 248.2431 0.77 25 249.2720 2.60 83 250.2671 0.45 14 251.2735 1.34 43 252.2677 0.50 16 253.2423 0.72 23 254.2535 0.35 11 255.1929 0.73 23 256.2265 0.46 15 256.5555 0.07 2 257.2443 1.33 43 258.2354 0.72 23 259.2612 2.42 77 260.2639 0.82 26 261.2634 2.59 83 262.2795 0.60 19 263.2761 1.80 58 264.2785 0.23 7 265.3030 0.69 22 266.2263 0.25 8 267.2861 0.49 16 267.7453 0.03 1 268.3008 0.45 14 269.2488 0.64 20 270.2642 0.34 11 271.2728 0.97 31 272.2889 0.46 15 273.2799 1.52 49 274.2528 0.42 13 275.2988 1.50 48 276.2542 0.33 11 277.3154 0.85 27 278.2878 0.24 8 278.7413 0.06 2 279.3024 0.51 16 280.2499 0.14 4 281.2852 0.31 10 282.2753 0.27 9 282.6273 0.05 2 283.2784 0.61 19 284.2728 0.21 7 284.6834 0.05 2 285.2948 0.74 24 286.2825 0.35 11 287.3234 1.13 36 288.3427 0.34 11 289.3478 0.68 22 290.2818 0.21 7 291.3185 0.53 17 292.3044 0.15 5 293.3057 0.30 10 294.3121 0.11 4 295.3115 0.28 9 296.2546 0.18 6 297.3240 0.51 16 298.3225 0.26 8 299.2993 0.44 14 300.3166 0.18 6 301.3159 0.80 26 302.3704 0.23 7 303.3520 0.48 15 303.8392 0.06 2 304.3283 0.19 6 305.3561 0.11 4 306.2469 0.11 4 307.2991 0.19 6 308.2893 0.06 2 309.3128 0.17 5 309.7292 0.03 1 310.3769 0.15 5 311.3334 0.33 11 312.3635 0.11 4 312.5780 0.05 2 313.3627 0.61 19 314.3988 0.12 4 315.3306 0.36 12 316.3819 0.17 5 317.3197 0.28 9 317.9291 0.05 2 318.4045 0.15 5 319.3502 0.29 9 320.4594 0.13 4 321.2953 0.14 4 321.7105 0.04 1 322.2250 0.08 3 322.4915 0.04 1 323.2523 0.19 6 324.2505 0.05 2 325.3151 0.31 10 326.3303 0.07 2 326.6927 0.05 2 327.3145 0.41 13 328.3799 0.11 4 328.8602 0.07 2 329.3737 0.54 17 330.3144 0.12 4 331.3455 0.25 8 332.4229 0.14 4 333.3200 0.21 7 334.4274 0.08 3 335.4318 0.13 4 336.5157 0.05 2 337.3510 0.12 4 337.8618 0.04 1 338.3302 0.06 2 339.3613 0.29 9 340.3040 0.08 3 340.7783 0.02 1 341.4112 0.32 10 342.3082 0.08 3 343.3697 0.22 7 344.3908 0.19 6 345.4177 0.31 10 346.3801 0.09 3 346.7182 0.04 1 347.3483 0.06 2 348.2630 0.02 1 349.3314 0.18 6 349.9470 0.04 1 350.4942 0.04 1 351.4170 0.13 4 352.3139 0.07 2 353.4405 0.49 16 354.3712 0.13 4 355.3445 0.21 7 356.4755 0.10 3 357.4048 0.17 5 358.4280 0.13 4 359.3946 0.14 4 359.8456 0.01 0 360.4205 0.05 2 361.4965 0.04 1 362.4507 0.05 2 363.3292 0.11 4 364.3632 0.12 4 365.3882 0.28 9 366.4485 0.13 4 367.3332 0.08 3 368.4569 0.09 3 369.4196 0.16 5 369.7382 0.04 1 370.3770 0.07 2 370.8289 0.03 1 371.4513 0.16 5 372.2664 0.05 2 372.8351 0.01 0 373.4670 0.08 3 374.3565 0.02 1 375.3314 0.12 4 376.4158 0.04 1 377.5190 0.07 2 377.8323 0.04 1 378.0716 0.02 1 378.5166 0.09 3 379.3680 0.22 7 380.3919 0.04 1 380.7945 0.02 1 381.3585 0.20 6 382.4756 0.07 2 382.7187 0.02 1 383.3571 0.17 5 383.9232 0.04 1 384.4393 0.08 3 385.5328 0.16 5 386.3219 0.06 2 386.6432 0.03 1 387.4492 0.05 2 388.1232 0.01 0 388.4702 0.03 1 388.8730 0.03 1 389.5022 0.08 3 390.4322 0.04 1 391.4013 0.06 2 392.2982 0.06 2 392.6343 0.02 1 393.3735 0.09 3 394.3766 0.06 2 395.4039 0.11 4 396.4518 0.06 2 397.4349 0.28 9 398.4311 0.05 2 399.5129 0.24 8 400.6489 0.06 2 401.4001 0.08 3 401.8781 0.02 1 402.4527 0.04 1 403.4775 0.19 6 404.3952 0.16 5 405.4728 0.18 6 406.3852 0.08 3 407.3943 0.07 2 408.1898 0.05 2 408.9352 0.04 1 409.5357 0.16 5 410.3854 0.04 1 410.6662 0.04 1 411.4174 0.21 7 412.5202 0.10 3 413.4763 0.22 7 414.4120 0.04 1 415.5097 0.15 5 416.4438 0.08 3 417.4804 0.30 10 418.5003 0.18 6 419.4962 0.15 5 420.6077 0.04 1 420.9112 0.02 1 421.3451 0.04 1 421.8535 0.02 1 422.1719 0.01 0 422.5015 0.01 0 422.9671 0.02 1 423.5799 0.11 4 424.4852 0.04 1 425.4577 0.15 5 426.3352 0.05 2 427.4756 0.10 3 428.0459 0.05 2 428.5417 0.09 3 429.4830 0.32 10 430.4896 0.59 19 431.5038 0.10 3 431.7537 0.05 2 432.5033 0.05 2 432.9956 0.05 2 433.6651 0.03 1 434.2302 0.03 1 434.5566 0.02 1 435.4780 0.07 2 435.8586 0.03 1 436.4910 0.02 1 436.8306 0.01 0 437.5358 0.10 3 438.3568 0.02 1 438.6237 0.02 1 439.4506 0.07 2 440.3761 0.11 4 441.5029 0.06 2 442.4492 0.10 3 443.5595 0.28 9 444.5619 0.21 7 445.0929 0.02 1 445.5923 0.02 1 445.7954 0.01 0 446.1067 0.02 1 446.6304 0.03 1 447.1205 0.06 2 447.4803 0.01 0 448.0395 0.05 2 448.4850 0.03 1 449.5084 0.08 3 449.7881 0.03 1 450.5973 0.04 1 450.8975 0.02 1 451.5370 0.15 5 452.6411 0.06 2 453.0420 0.02 1 453.5848 0.05 2 454.5193 0.05 2 454.8289 0.02 1 455.4744 0.06 2 456.6367 0.12 4 457.5057 0.09 3 458.4935 0.07 2 459.0377 0.02 1 460.1935 0.04 1 460.8049 0.05 2 461.3680 0.05 2 462.4195 0.02 1 462.8409 0.04 1 463.6129 0.09 3 464.2265 0.02 1 464.5808 0.09 3 464.8345 0.05 2 465.5768 0.19 6 466.5542 0.65 21 467.4534 0.12 4 468.4366 0.10 3 469.5524 0.27 9 470.5731 0.30 10 471.6331 0.25 8 472.5981 0.28 9 473.0442 0.03 1 473.3392 0.03 1 474.5862 0.05 2 475.6728 0.02 1 476.4495 0.04 1 477.3365 0.07 2 477.7642 0.01 0 478.5261 0.10 3 478.9464 0.01 0 479.5478 0.11 4 480.5658 0.21 7 481.5297 0.18 6 482.5461 0.26 8 483.5662 0.94 30 484.5697 0.31 10 485.5714 0.09 3 486.4442 0.02 1 487.4647 0.01 0 488.1133 0.04 1 488.7732 0.02 1 489.1864 0.04 1 489.6351 0.02 1 490.5606 0.02 1 491.5666 0.06 2 492.3276 0.02 1 492.7933 0.03 1 493.5563 0.16 5 494.4784 0.08 3 494.7814 0.04 1 495.6157 0.27 9 496.5850 0.40 13 497.6029 0.39 12 498.5742 0.11 4 499.7250 0.03 1 500.7302 0.04 1 501.2402 0.03 1 501.6793 0.06 2 502.3296 0.02 1 502.7108 0.02 1 503.5237 0.10 3 505.2862 0.04 1 506.3853 0.06 2 507.4508 0.09 3 508.1126 0.03 1 508.6829 0.10 3 509.5579 0.60 19 510.5826 0.30 10 511.5980 0.27 9 512.2376 0.01 0 512.8903 0.04 1 513.6497 0.04 1 514.5401 0.03 1 514.9834 0.02 1 515.3931 0.02 1 515.6550 0.01 0 516.5099 0.04 1 517.4567 0.06 2 518.1171 0.04 1 518.4595 0.04 1 519.6028 0.17 5 520.6116 0.09 3 521.3564 0.05 2 521.6933 0.02 1 522.6067 0.12 4 523.5913 0.15 5 523.9451 0.05 2 524.6078 0.22 7 525.7854 0.05 2 526.4718 0.05 2 527.1111 0.04 1 527.5355 0.07 2 528.3563 0.03 1 529.7399 0.03 1 530.6525 0.02 1 531.1274 0.06 2 531.6473 0.05 2 532.6610 0.15 5 533.5307 0.21 7 534.7017 0.19 6 535.5565 0.15 5 536.6116 0.48 15 537.5826 0.67 21 538.6211 0.10 3 539.5473 0.06 2 540.1218 0.05 2 540.6345 0.07 2 541.3176 0.02 1 541.7238 0.04 1 542.7213 0.08 3 543.3446 0.02 1 544.0240 0.08 3 544.5519 0.06 2 545.6152 0.09 3 546.6935 0.55 18 547.6334 0.14 4 548.4929 0.14 4 549.3673 0.14 4 550.6913 0.38 12 551.6558 8.47 271 552.6315 0.27 9 553.6636 0.16 5 554.2667 0.07 2 556.0459 0.07 2 556.6196 0.04 1 557.1877 0.05 2 558.0026 0.06 2 559.0044 0.05 2 559.3334 0.09 3 559.7876 0.15 5 560.2418 0.04 1 560.8045 0.10 3 561.6177 0.07 2 562.5300 0.09 3 563.5583 0.39 12 564.6428 2.23 71 565.6301 0.99 32 566.6642 0.37 12 567.2009 0.15 5 568.6428 0.23 7 569.6042 0.08 3 570.7452 0.09 3 571.4242 0.09 3 572.1669 0.10 3 572.6645 0.13 4 573.4970 0.10 3 574.1312 0.06 2 574.6719 0.09 3 576.7171 0.21 7 577.6921 0.21 7 578.6221 0.23 7 579.5654 0.19 6 580.4825 0.16 5 581.5063 0.13 4 584.2862 0.39 12 585.7484 0.23 7 586.2745 0.10 3 587.5815 0.12 4 588.7200 0.18 6 594.3350 1.49 48 598.6870 1.46 47 599.4965 0.63 20 601.7882 0.50 16 603.1188 0.35 11 604.6494 0.98 31 606.8217 0.26 8 608.3242 0.18 6 609.2280 0.19 6 612.7241 23.27 744 613.8284 0.33 11 614.6220 0.21 7 615.8013 0.11 4 616.6251 0.16 5 617.7277 0.27 9 618.7088 1.51 48 619.7255 5.02 160 620.7571 0.18 6 621.5474 0.10 3 621.9125 0.07 2 622.6091 0.07 2 623.5792 0.12 4 624.0436 0.07 2 624.6823 0.21 7 625.7330 1.39 44 626.8793 0.06 2 627.6772 0.06 2 628.3029 0.03 1 628.7861 0.03 1 629.5504 0.05 2 630.5159 0.05 2 631.2156 0.03 1 631.8556 0.04 1 632.7182 0.40 13 633.7737 1.02 33 634.6644 0.16 5 634.9957 0.06 2 635.3775 0.07 2 635.7181 0.08 3 636.6352 0.08 3 637.2510 0.01 0 637.6684 0.02 1 637.9398 0.01 0 638.3740 0.01 0 638.8588 0.05 2 639.5121 0.04 1 640.3002 0.01 0 640.8168 0.03 1 642.1086 0.06 2 642.7676 0.02 1 643.1851 0.03 1 643.4304 0.02 1 643.8760 0.06 2 644.5051 0.08 3 644.9207 0.10 3 645.5873 0.11 4 646.7202 0.33 11 647.2032 0.04 1 647.7932 0.07 2 648.5891 0.07 2 649.2482 0.02 1 649.5797 0.04 1 649.8943 0.02 1 650.3195 0.02 1 651.0274 0.06 2 651.5256 0.03 1 652.1812 0.04 1 652.8704 0.10 3 653.8388 0.14 4 654.6818 0.01 0 655.2411 0.04 1 655.7570 0.06 2 656.2786 0.03 1 656.6600 0.03 1 657.1703 0.08 3 657.8770 0.09 3 658.8099 0.50 16 659.8382 0.12 4 660.9806 0.12 4 661.7267 0.25 8 662.7757 0.71 23 663.8023 0.77 25 664.8327 0.16 5 665.8931 0.13 4 666.7234 0.14 4 667.6511 0.14 4 668.7359 0.60 19 669.8900 0.14 4 670.7448 0.14 4 671.7549 0.86 27 672.8231 1.79 57 673.8276 0.99 32 674.7833 0.39 12 678.9189 0.50 16 680.1891 0.51 16 686.8480 15.58 498 687.8060 2.01 64 688.8184 1.83 58 689.8028 4.72 151 704.6538 99.96 999 709.1654 3.12 100 710.4794 1.67 53 711.9579 0.88 28 //