MassBank Record: CA000062



 Heteroxanthin; FAB-EBEB; MS2; m/z: 600.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000062
RECORD_TITLE: Heteroxanthin; FAB-EBEB; MS2; m/z: 600.42; [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, Yasuhiro Fujiwara, Keiji Hashimoto, and Naoshige Akimoto, Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam), J. Agric. Food Chem., 53, 8357-8364 (2005).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000062.jpg

CH$NAME: Heteroxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O4 CH$EXACT_MASS: 600.41786 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)CC(O)C2)O)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1 CH$LINK: CAS 29488-00-4 CH$LINK: NIKKAJI J2.405.062I
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$FOCUSED_ION: BASE_PEAK 582.5742 MS$FOCUSED_ION: PRECURSOR_M/Z 600.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=582.5742). set 999 for peak(m/z=600.3054,rel=1586).
PK$SPLASH: splash10-0zgl-2941010000-0d3574016cffcba72187 PK$NUM_PEAK: 604 PK$PEAK: m/z int. rel.int. 0.0034 0.02 0 1.0214 0.02 0 1.2822 0.01 0 2.9262 0.01 0 3.1217 0.01 0 6.0906 0.03 0 7.0792 0.01 0 7.1685 0.01 0 9.4279 0.02 0 12.0153 0.01 0 13.0264 0.01 0 14.0298 0.06 1 15.0370 0.31 5 16.0475 0.01 0 16.3434 0.01 0 17.3731 0.02 0 19.0415 0.03 0 19.3756 0.01 0 20.0382 0.01 0 21.0742 0.01 0 23.0157 0.02 0 24.3425 0.01 0 24.4745 0.01 0 25.0079 0.03 0 25.6133 0.01 0 26.0382 0.28 4 27.0426 2.18 35 28.0477 0.18 3 29.0508 2.50 40 30.0372 0.03 0 31.0375 0.40 6 34.5751 0.04 1 35.9430 0.01 0 37.0130 0.17 3 37.4011 0.01 0 38.0327 0.49 8 38.6089 0.01 0 39.0424 4.16 66 40.0521 0.42 7 40.3949 0.01 0 41.0535 9.19 146 41.3978 0.04 1 42.0474 0.43 7 43.0300 29.84 473 44.0333 0.28 4 45.0428 0.53 8 45.4066 0.02 0 46.0380 0.01 0 47.0113 0.10 2 47.8816 0.01 0 48.3791 0.01 0 49.0148 0.07 1 49.6182 0.01 0 50.0267 1.03 16 50.5811 0.01 0 51.0307 2.39 38 52.0395 0.73 12 53.0386 3.96 63 53.5647 0.01 0 54.0481 0.24 4 55.0440 11.06 175 56.0366 0.35 6 56.4044 0.01 0 57.0573 6.56 104 58.0491 0.24 4 59.0445 2.19 35 59.5329 0.01 0 60.0495 0.02 0 60.6412 0.03 0 61.0259 0.62 10 62.0260 0.77 12 62.4485 0.02 0 63.0295 2.61 41 64.0236 0.53 8 64.3596 0.03 0 65.0369 4.03 64 66.0543 0.67 11 66.5243 0.03 0 67.0443 6.96 110 67.6706 0.01 0 68.0509 0.37 6 69.0371 13.21 210 70.0218 0.93 15 70.4886 0.05 1 71.0331 5.17 82 72.0262 0.05 1 72.3443 0.02 0 73.0254 0.38 6 73.4635 0.01 0 74.0188 1.03 16 74.4467 0.01 0 75.0221 1.57 25 76.0274 0.95 15 77.0293 14.78 235 77.5701 0.11 2 78.0357 2.86 45 79.0426 13.27 211 80.0420 2.23 35 81.0443 16.55 263 81.5293 0.05 1 82.0282 0.85 13 83.0562 25.54 405 84.0671 0.43 7 85.0406 17.00 270 86.0220 0.86 14 87.0221 7.79 124 88.0179 0.76 12 89.0596 2.63 42 90.0294 0.94 15 91.0544 35.75 567 91.6707 0.09 1 92.0561 3.12 50 93.0615 20.50 325 93.6314 0.06 1 94.0610 1.54 24 94.4485 0.08 1 95.0653 14.86 236 96.0465 1.45 23 97.0587 4.92 78 97.6236 0.02 0 98.0442 1.27 20 99.0399 2.21 35 99.6195 0.03 0 100.0640 0.22 3 101.0556 1.15 18 102.0547 2.91 46 103.0669 8.34 132 104.0671 3.44 55 105.0719 43.97 698 106.0759 4.05 64 107.0831 20.94 332 107.5860 0.19 3 108.0751 1.97 31 109.0812 13.45 213 110.0721 0.85 13 110.5316 0.10 2 111.0718 5.54 88 112.0845 0.51 8 113.0677 4.75 75 114.0554 1.23 20 115.0617 25.07 398 116.0582 8.27 131 117.0663 20.83 331 118.0644 4.04 64 119.0727 41.76 663 120.0682 3.78 60 121.0766 18.01 286 122.0721 2.10 33 123.0662 11.25 179 123.5522 0.10 2 124.0674 0.75 12 125.0700 15.43 245 126.0566 2.44 39 127.0561 11.47 182 128.0570 30.07 477 129.0577 34.28 544 130.0612 12.20 194 131.0688 29.29 465 132.0704 5.85 93 133.0762 23.49 373 134.0730 2.28 36 135.0740 9.28 147 136.0615 1.36 22 137.0604 4.15 66 138.0562 0.98 16 139.0663 7.89 125 140.0820 2.10 33 141.0591 27.55 437 142.0608 22.40 355 143.0695 38.57 612 144.0719 11.02 175 145.0798 36.60 581 146.0784 3.74 59 147.0884 16.55 263 147.5960 0.34 5 148.0713 1.61 26 149.0892 4.95 79 150.0770 1.65 26 151.0746 5.81 92 152.0792 14.82 235 153.0802 18.17 288 154.0837 8.28 131 155.0896 30.83 489 156.0979 17.17 272 157.0996 36.40 578 158.1008 8.58 136 159.1058 20.06 318 160.1177 3.45 55 161.1050 6.75 107 162.1246 1.10 17 163.1076 4.08 65 164.1139 2.87 46 165.1000 31.94 507 166.1064 10.74 170 167.1166 22.83 362 168.1202 9.39 149 169.1290 26.96 428 170.1356 9.31 148 171.1419 21.08 334 172.1319 3.85 61 173.1468 11.79 187 174.1322 1.85 29 175.1319 5.08 81 176.1143 4.24 67 177.1411 4.62 73 178.1067 19.13 304 179.1092 27.97 444 180.1200 12.02 191 181.1179 29.72 472 182.1225 9.56 152 183.1293 24.07 382 184.1246 5.83 93 185.1251 10.50 167 186.1202 2.24 36 187.1174 4.82 76 188.1366 2.04 32 189.1076 12.33 196 190.1082 4.84 77 191.1155 18.26 290 192.1051 12.67 201 193.1045 27.09 430 194.1136 12.87 204 195.1127 27.43 435 196.1306 7.55 120 197.1247 18.24 289 198.1346 2.95 47 199.1313 7.03 112 200.1086 2.33 37 201.1110 4.88 77 202.0971 11.65 185 203.1052 13.10 208 204.1138 5.43 86 205.1061 15.57 247 206.1158 11.53 183 207.1229 24.44 388 208.1337 9.96 158 209.1295 20.10 319 210.1351 4.62 73 211.1428 9.15 145 212.1077 1.80 29 213.1287 5.09 81 214.1347 1.63 26 215.1087 13.20 209 216.1281 6.80 108 217.1294 14.40 228 218.1388 5.99 95 219.1411 16.74 266 220.1515 8.30 132 221.1561 21.68 344 222.1644 5.53 88 223.1684 11.28 179 224.1651 2.69 43 225.1715 6.71 106 226.1551 5.14 82 227.1577 5.28 84 228.1561 5.28 84 229.1550 11.30 179 230.1666 5.88 93 231.1678 13.34 212 232.1664 6.74 107 233.1858 20.23 321 234.2060 6.30 100 235.1954 12.26 195 236.2087 3.14 50 237.1942 7.14 113 238.2129 1.76 28 239.1712 7.01 111 240.1875 2.62 42 241.1731 5.84 93 242.1730 3.98 63 243.1717 10.73 170 244.1661 5.48 87 245.1890 13.92 221 246.1873 7.22 115 247.1937 13.73 218 248.2021 4.21 67 249.2108 9.13 145 250.2104 2.31 37 251.1917 4.38 69 252.1732 3.46 55 253.1771 6.12 97 254.1985 2.90 46 255.1983 8.01 127 256.1921 4.18 66 257.2020 10.22 162 258.2106 4.76 76 259.2053 10.29 163 260.2236 3.79 60 261.2171 9.64 153 262.2282 2.36 37 263.2177 5.98 95 264.2357 1.78 28 265.2053 4.80 76 266.1987 2.99 47 267.2098 7.05 112 268.2117 3.04 48 269.2108 7.85 125 270.2180 3.75 60 271.2193 7.32 116 272.2098 3.02 48 273.2273 7.78 123 274.2247 2.84 45 275.2381 5.79 92 276.2014 1.83 29 277.2374 3.90 62 278.2200 1.32 21 279.2200 4.61 73 280.2345 2.15 34 281.2397 7.36 117 282.2626 3.11 49 283.2353 6.34 101 284.2445 2.58 41 285.2461 6.73 107 286.2684 3.15 50 287.2453 4.89 78 288.3029 1.40 22 289.2550 3.76 60 290.2421 1.01 16 291.2452 3.27 52 292.2343 1.05 17 293.2505 3.90 62 294.2286 2.13 34 295.2581 5.05 80 296.2642 1.70 27 297.2436 4.49 71 298.2406 2.01 32 299.2537 5.83 93 300.2686 1.78 28 301.2490 3.84 61 302.2437 1.13 18 302.6519 0.32 5 303.2546 2.26 36 304.2673 0.74 12 305.2564 2.01 32 306.2379 1.03 16 307.2607 3.45 55 308.2521 1.55 25 309.2421 2.53 40 310.2498 1.48 23 311.2497 3.68 58 312.2657 2.16 34 313.2518 3.64 58 314.2191 0.78 12 315.2595 3.36 53 316.2812 0.80 13 317.2602 2.89 46 318.2505 0.73 12 319.2520 2.97 47 320.2602 0.96 15 321.2638 2.17 34 322.2787 1.11 18 323.2827 2.15 34 324.2647 1.08 17 325.2548 2.91 46 326.2641 0.94 15 327.2784 2.50 40 328.2564 0.84 13 329.2679 2.56 41 330.2812 0.59 9 331.3010 3.20 51 332.2972 0.89 14 333.2729 4.30 68 334.2949 1.60 25 335.3123 3.04 48 336.3219 1.03 16 337.2760 1.51 24 338.2874 0.50 8 338.5847 0.21 3 339.2939 1.55 25 340.2433 0.60 10 341.2852 1.85 29 341.7163 0.15 2 342.3813 0.54 9 343.2979 1.82 29 344.3228 0.78 12 345.3016 2.93 46 346.2903 1.66 26 347.2902 4.44 70 348.3158 1.31 21 349.3128 6.99 111 350.2957 0.60 10 351.2916 1.25 20 352.3322 0.59 9 353.3028 1.39 22 354.2959 0.28 4 355.3354 1.30 21 356.3383 0.46 7 357.3207 1.26 20 358.3496 0.83 13 359.3147 2.46 39 360.3072 1.57 25 361.3348 1.95 31 362.3452 1.08 17 363.3300 0.61 10 364.3039 0.29 5 365.3163 1.28 20 366.4096 0.41 7 367.3367 0.71 11 368.3214 0.36 6 369.3109 0.91 14 370.3836 0.24 4 371.3495 1.46 23 372.3443 0.64 10 373.3424 1.87 30 374.3503 1.36 22 375.3231 1.14 18 376.3408 0.42 7 377.3203 0.53 8 378.4134 0.25 4 379.3468 0.76 12 380.3795 0.30 5 381.3710 1.05 17 382.3818 0.30 5 383.3672 1.35 21 384.3160 0.41 7 385.3687 1.30 21 386.3497 0.61 10 387.3260 0.35 6 387.8613 0.07 1 388.4191 0.15 2 389.3237 0.27 4 389.8496 0.11 2 390.3516 0.15 2 391.3156 0.42 7 392.3853 0.20 3 393.3719 0.47 7 393.6310 0.21 3 394.3411 0.32 5 395.3839 0.81 13 396.4109 0.62 10 397.3485 1.29 20 398.3405 0.51 8 399.3775 2.72 43 400.3490 0.90 14 401.3574 2.13 34 402.3835 0.32 5 403.3394 0.33 5 403.8966 0.10 2 404.4330 0.27 4 405.4195 0.31 5 406.4653 0.19 3 407.3527 0.23 4 408.3299 0.16 3 409.4370 0.43 7 410.4192 0.29 5 411.4336 1.10 17 412.4000 0.86 14 413.3770 1.98 31 414.3798 2.88 46 415.4019 1.04 17 416.4753 0.24 4 417.3777 0.30 5 418.3490 0.13 2 419.4211 0.35 6 420.4134 0.10 2 421.3930 0.29 5 422.2174 0.10 2 423.3701 0.47 7 424.3900 0.26 4 425.4100 0.50 8 426.3949 2.16 34 427.3831 1.24 20 428.4114 2.47 39 429.4046 0.97 15 430.4712 0.21 3 431.2617 0.25 4 432.3517 0.17 3 432.8543 0.11 2 433.4242 0.20 3 433.9380 0.09 1 434.3943 0.13 2 434.8633 0.07 1 435.4157 0.38 6 436.3988 0.28 4 437.4012 0.71 11 438.3397 0.23 4 438.6824 0.09 1 439.3999 1.08 17 440.4315 0.27 4 441.3910 1.54 24 442.4099 0.64 10 443.4402 0.36 6 443.8135 0.15 2 444.4288 0.17 3 445.0794 0.10 2 445.4929 0.11 2 446.3407 0.17 3 447.3361 0.39 6 448.2770 0.10 2 448.8060 0.10 2 449.4120 0.35 6 449.7262 0.16 3 450.4076 0.25 4 451.3760 0.35 6 452.4039 0.28 4 453.3597 0.43 7 454.4118 0.48 8 455.3742 0.85 13 456.4168 1.15 18 457.3858 3.08 49 458.4286 0.25 4 459.4411 0.47 7 459.6978 0.22 3 460.3686 0.26 4 461.3957 0.39 6 462.3987 0.50 8 463.4725 0.40 6 463.9171 0.19 3 464.5368 0.17 3 465.4647 0.39 6 466.3932 0.33 5 467.4159 0.48 8 468.4851 0.38 6 469.4182 0.99 16 470.3785 0.41 7 470.7569 0.21 3 473.0869 1.47 23 473.9689 0.63 10 475.4461 0.59 9 476.4727 0.25 4 477.4994 0.41 7 479.1567 0.52 8 480.3858 0.50 8 481.4352 0.89 14 482.4719 0.73 12 483.4574 1.12 18 484.4589 0.62 10 485.4012 0.54 9 486.4125 0.62 10 487.4447 0.52 8 488.4787 0.82 13 490.4746 0.84 13 492.2331 0.40 6 493.5726 0.54 9 495.4529 0.86 14 496.4026 0.63 10 497.4757 1.58 25 498.4383 4.52 72 499.4298 1.13 18 500.4070 1.58 25 501.3665 0.27 4 502.4738 0.61 10 503.2072 0.14 2 503.8010 0.08 1 504.4446 0.15 2 506.1524 0.40 6 508.4319 4.30 68 509.4337 0.44 7 510.6781 0.29 5 511.5211 0.51 8 513.1462 0.64 10 514.4952 0.24 4 515.4622 0.60 10 516.2476 0.14 2 516.6765 0.12 2 517.6949 0.13 2 518.4692 0.13 2 518.8403 0.13 2 519.4058 0.15 2 519.7014 0.10 2 520.3826 0.26 4 521.5299 0.32 5 522.5397 0.18 3 523.5158 0.57 9 524.4503 0.50 8 525.4714 0.57 9 526.4702 0.69 11 527.5299 0.57 9 529.3674 0.27 4 530.1227 0.19 3 531.5322 0.24 4 533.2482 0.23 4 535.4874 0.31 5 537.4460 0.36 6 539.1819 0.40 6 541.4554 2.06 33 542.4375 1.35 21 543.4308 1.61 26 544.3247 0.38 6 545.6777 0.24 4 546.5187 0.28 4 547.2057 0.22 3 548.5508 0.17 3 549.4899 1.70 27 550.5093 0.12 2 551.4277 0.32 5 551.7697 0.15 2 552.4841 0.44 7 553.4282 0.46 7 554.5121 0.64 10 556.4745 1.03 16 557.8733 0.79 13 564.4335 6.09 97 565.4634 1.24 20 567.4861 13.11 208 568.5544 0.75 12 570.0559 0.30 5 571.5720 0.40 6 581.5372 9.81 156 582.5742 62.96 999 583.5373 4.48 71 585.4717 39.23 622 600.3054 99.96 999 604.6089 5.59 89 //