MassBank Record: CA000075



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

ACCESSION: CA000075
RECORD_TITLE: Luteoxanthin; FAB-EBEB; MS2; m/z: 600.42; [M]+*
DATE: 2016.01.19 (Created 2007.12.03, 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] CA000075.jpg

CH$NAME: Luteoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O4 CH$EXACT_MASS: 600.41786 CH$SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C CH$IUPAC: InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1 CH$LINK: CAS 1912-50-1
AC$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 43.0175 MS$FOCUSED_ION: PRECURSOR_M/Z 600.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=43.0175). set 999 for peak(m/z=600.3367,rel=1951).
PK$SPLASH: splash10-0udl-3920001000-2a4bbb241f89e3621749 PK$NUM_PEAK: 576 PK$PEAK: m/z int. rel.int. 12.9988 0.01 0 14.0136 0.03 1 15.0204 0.33 6 17.8980 0.01 0 18.9943 0.02 0 22.9864 0.02 0 25.0106 0.02 0 26.0103 0.30 6 27.0171 2.18 43 28.0218 0.23 4 29.0265 2.65 52 30.0087 0.04 1 31.0106 0.37 7 35.0363 0.01 0 36.0730 0.01 0 36.2641 0.01 0 37.0066 0.17 3 38.0050 0.65 13 38.3461 0.01 0 39.0197 5.85 114 39.6084 0.01 0 40.0281 0.74 14 41.0359 12.89 252 42.0306 0.54 11 43.0175 51.18 999 44.0228 0.47 9 45.0299 0.68 13 45.6562 0.01 0 45.9715 0.01 0 47.0162 0.02 0 47.7715 0.01 0 47.9957 0.01 0 49.0092 0.07 1 49.3442 0.01 0 50.0093 1.22 24 51.0189 3.28 64 52.0264 1.41 28 52.3981 0.01 0 53.0325 6.55 128 54.0406 0.38 7 55.0447 14.54 284 56.0493 0.45 9 57.0639 11.40 223 57.7310 0.01 0 58.0544 0.24 5 59.0460 2.50 49 60.0829 0.04 1 61.0136 0.25 5 62.0161 0.80 16 63.0271 2.45 48 64.0288 0.57 11 65.0371 4.95 97 66.0459 1.09 21 67.0486 9.13 178 68.0552 0.50 10 69.0504 11.90 232 70.0493 0.57 11 71.0390 4.00 78 71.7119 0.01 0 72.0386 0.05 1 73.0146 0.15 3 73.4993 0.02 0 74.0095 0.53 10 75.0440 0.88 17 76.0155 0.59 12 77.0332 13.79 269 78.0462 2.91 57 79.0466 13.39 261 80.0434 2.29 45 81.0591 12.87 251 82.0458 0.76 15 83.0593 8.26 161 84.0623 0.26 5 85.0586 9.80 191 85.5410 0.03 1 86.0294 0.36 7 87.0443 6.72 131 88.0322 0.23 4 89.0361 1.26 25 89.3501 0.14 3 90.0507 0.53 10 91.0582 28.06 548 92.0681 2.78 54 93.0764 21.46 419 94.0787 1.60 31 95.0804 17.33 338 96.0712 1.35 26 97.0711 2.98 58 97.5257 0.02 0 98.0469 0.32 6 99.0745 0.54 11 100.0336 0.10 2 101.0806 0.60 12 102.0561 1.23 24 103.0627 4.84 94 104.0671 2.04 40 105.0789 32.83 641 106.0843 3.46 68 107.0901 15.60 305 108.0891 1.89 37 109.0892 12.18 238 110.0911 0.70 14 111.0764 2.08 41 111.5859 0.02 0 112.0732 0.14 3 113.0787 1.41 28 114.0490 0.48 9 115.0507 12.75 249 116.0582 4.70 92 117.0631 12.71 248 118.0695 2.70 53 119.0745 28.91 564 120.0811 3.54 69 121.0792 15.21 297 122.0672 2.71 53 123.0695 10.60 207 124.0632 0.99 19 125.0496 13.03 254 126.0286 0.87 17 127.0437 4.48 87 128.0470 13.89 271 129.0503 16.92 330 130.0577 6.70 131 131.0636 17.85 348 132.0663 3.87 76 133.0717 15.89 310 133.5159 0.20 4 134.0682 2.36 46 135.0629 11.06 216 136.0662 5.10 100 137.0575 5.14 100 138.0388 0.43 8 139.0388 2.36 46 140.0561 0.70 14 141.0407 11.59 226 142.0529 10.44 204 143.0588 20.08 392 144.0673 6.78 132 145.0754 22.85 446 146.0727 3.23 63 147.0725 12.12 237 148.0703 1.47 29 149.0721 6.51 127 150.0719 1.24 24 151.0638 12.93 252 152.0641 5.73 112 153.0623 6.76 132 154.0719 3.45 67 155.0809 13.02 254 156.0879 8.74 171 157.0988 20.66 403 158.0971 4.25 83 159.1098 14.00 273 160.1069 2.33 45 161.1049 6.37 124 162.1067 2.17 42 163.1123 6.21 121 164.1053 1.23 24 165.0915 17.61 344 166.0936 3.77 74 167.1025 8.46 165 168.1168 3.78 74 169.1212 12.17 238 170.1325 4.99 97 171.1359 12.19 238 172.1303 2.99 58 173.1346 7.22 141 174.1305 1.55 30 175.1302 5.88 115 176.1125 1.27 25 177.1166 2.54 50 178.0896 5.37 105 179.1027 9.42 184 180.1180 9.85 192 181.1204 20.38 398 182.1173 4.43 86 183.1241 11.57 226 184.1254 3.05 60 185.1228 7.47 146 186.1255 2.13 42 187.1242 4.22 82 188.1143 1.11 22 189.1097 5.45 106 190.1225 2.70 53 191.1008 5.19 101 192.1010 3.48 68 193.1110 12.66 247 194.1063 4.09 80 195.1099 10.30 201 196.1125 3.35 65 197.1187 9.04 176 198.1179 2.32 45 199.1268 5.05 99 200.1148 1.31 26 201.1172 2.65 52 202.0817 2.42 47 203.1035 4.39 86 204.0952 1.26 25 205.0982 3.92 77 206.1063 2.86 56 207.1165 8.79 172 208.1256 4.34 85 209.1199 7.33 143 210.1192 2.38 46 211.1330 5.79 113 212.1365 1.64 32 213.1281 3.37 66 214.1572 0.84 16 215.1111 3.76 73 216.1212 1.43 28 217.1162 3.25 63 218.1256 1.39 27 219.1355 4.81 94 220.1474 2.13 42 221.1582 15.88 310 222.1478 2.11 41 223.1626 4.21 82 224.1624 1.55 30 225.1657 2.77 54 226.1476 1.02 20 227.1642 1.89 37 228.1439 1.11 22 229.1473 2.85 56 230.1559 1.05 20 231.1601 3.24 63 232.1633 1.67 33 233.1765 4.00 78 234.1814 3.39 66 235.1757 3.36 66 236.1735 1.08 21 237.1795 3.16 62 238.1905 1.30 25 239.1755 2.35 46 240.2123 2.41 47 241.1652 1.71 33 242.1918 0.73 14 243.1642 1.87 37 244.1713 0.90 18 245.1725 2.38 46 246.1834 1.27 25 247.1916 4.56 89 248.1783 1.06 21 249.1950 2.27 44 250.1932 0.89 17 251.1981 1.83 36 252.1846 0.98 19 253.1839 1.69 33 254.1835 0.56 11 255.1819 1.33 26 256.1916 0.57 11 257.1828 1.86 36 258.1806 0.87 17 259.2069 2.25 44 260.1844 0.73 14 261.1983 1.89 37 262.2110 0.61 12 263.2051 1.74 34 264.2121 0.89 17 265.2037 1.40 27 266.2113 0.54 11 267.2098 1.13 22 268.2086 0.76 15 269.2187 1.35 26 270.2133 0.51 10 271.2209 2.68 52 272.2255 1.18 23 273.2226 1.67 33 274.2468 1.64 32 275.2255 1.28 25 276.2282 0.44 9 277.2248 1.23 24 278.2484 0.47 9 279.2421 0.95 19 280.2329 0.24 5 281.2287 1.11 22 282.2310 0.42 8 283.2353 1.30 25 284.2461 0.69 13 285.2492 1.97 38 286.2463 1.90 37 287.2548 2.83 55 288.2587 0.41 8 289.2550 0.90 18 290.2642 0.39 8 291.2562 0.96 19 292.2185 0.33 6 293.2411 0.80 16 294.2380 0.29 6 295.2374 0.71 14 296.2418 0.33 6 297.2416 1.50 29 298.2496 1.07 21 299.2484 4.54 89 300.2331 0.78 15 301.2387 0.72 14 302.2460 0.21 4 303.2251 0.59 12 304.2155 0.37 7 305.2204 0.52 10 306.2207 0.18 4 307.2133 0.63 12 308.2331 0.21 4 309.2341 0.95 19 310.2575 0.36 7 311.2383 1.49 29 312.2621 1.31 26 313.2481 1.29 25 314.2312 0.22 4 315.2477 0.46 9 316.2232 0.21 4 317.2418 0.51 10 318.2367 0.26 5 319.2462 0.70 14 320.2574 0.41 8 321.2402 0.57 11 322.2423 0.25 5 323.2446 0.72 14 324.2662 0.38 7 325.2482 3.12 61 326.2511 0.41 8 327.2621 0.55 11 328.2177 0.15 3 329.2577 0.29 6 330.2916 0.19 4 331.2461 0.43 8 331.6613 0.08 2 332.2581 0.24 5 333.2463 0.49 10 334.2905 0.32 6 335.2617 0.67 13 336.2855 0.50 10 337.2570 1.35 26 338.2826 0.43 8 339.3049 0.46 9 340.2940 1.11 22 341.2355 0.22 4 342.2393 0.13 3 343.2448 0.18 4 344.2266 0.11 2 344.6658 0.04 1 345.2738 0.31 6 345.6908 0.06 1 346.2559 0.24 5 347.2430 0.41 8 348.2716 0.32 6 349.2813 0.67 13 350.2943 0.41 8 351.2869 1.51 29 352.2859 23.12 451 353.2931 1.28 25 353.7616 0.08 2 354.2988 0.12 2 355.2776 0.22 4 356.2597 0.12 2 357.2851 0.21 4 358.2499 0.09 2 359.2676 0.29 6 360.2791 0.20 4 361.2827 0.51 10 362.3264 0.42 8 363.2936 0.77 15 364.3105 0.64 12 365.3019 3.65 71 366.3172 0.62 12 367.3083 0.37 7 368.2772 0.10 2 369.2670 0.18 4 369.7507 0.03 1 370.2776 0.07 1 371.2086 0.18 4 372.2611 0.13 3 373.3105 0.31 6 374.3074 0.31 6 375.3076 0.48 9 376.3176 0.51 10 377.3244 1.04 20 378.3315 0.63 12 379.3274 1.02 20 380.3379 0.13 3 381.3295 0.08 2 382.3005 0.05 1 383.2891 0.08 2 385.1756 0.20 4 386.3388 0.08 2 387.3040 0.46 9 388.3508 0.20 4 389.3306 0.51 10 389.8165 0.06 1 390.3473 0.62 12 391.3305 1.54 30 392.3267 0.97 19 393.3405 0.12 2 393.7324 0.04 1 394.3641 0.07 1 395.2967 0.09 2 397.3253 0.09 2 399.3160 0.18 4 400.2523 0.30 6 401.3040 0.29 6 402.3798 0.31 6 403.3373 0.63 12 403.8129 0.07 1 404.3301 0.53 10 405.3518 1.26 25 406.3609 0.12 2 407.2980 0.10 2 407.7145 0.03 1 408.2816 0.04 1 409.3375 0.08 2 409.8310 0.07 1 410.4592 0.05 1 411.3486 0.13 3 412.2413 0.05 1 413.3354 0.13 3 414.2853 0.08 2 415.2897 0.19 4 416.3742 0.12 2 417.3597 0.54 11 418.3645 2.00 39 419.3726 3.37 66 420.3727 3.74 73 421.3266 0.12 2 422.2165 0.07 1 423.2346 0.08 2 424.2384 0.06 1 425.2919 0.15 3 426.3936 0.13 3 427.3705 0.36 7 428.3795 0.17 3 429.3518 0.26 5 430.3399 0.14 3 431.3689 0.16 3 432.3756 0.12 2 433.3584 0.63 12 434.3477 0.09 2 434.8727 0.02 0 435.3658 0.12 2 436.2464 0.04 1 437.3817 0.07 1 438.3857 0.09 2 439.3723 0.20 4 440.3541 0.40 8 441.3889 0.16 3 442.3453 0.83 16 443.3370 0.12 2 444.3881 0.18 4 445.3592 0.40 8 445.7358 0.07 1 446.3993 0.17 3 447.3658 0.34 7 448.3563 1.72 34 449.3197 0.18 4 450.1389 0.04 1 450.5798 0.04 1 451.3751 0.06 1 451.6300 0.03 1 452.2746 0.04 1 453.3571 0.29 6 454.3658 4.86 95 455.3474 0.30 6 456.4205 0.12 2 457.3894 0.20 4 458.3857 0.05 1 459.3628 0.09 2 460.3094 0.06 1 461.3236 0.14 3 461.6911 0.06 1 462.3989 0.07 1 463.3811 0.13 3 463.7664 0.05 1 464.4373 0.11 2 465.3491 0.08 2 466.4253 0.08 2 467.3599 0.15 3 468.3827 0.12 2 469.3590 0.11 2 470.4525 0.08 2 471.4387 0.21 4 472.4201 0.14 3 473.3808 0.56 11 474.2966 0.09 2 475.3184 0.16 3 475.7948 0.06 1 477.4583 0.19 4 478.3841 0.08 2 479.3869 0.16 3 480.3738 0.44 9 481.3944 1.26 25 483.4102 0.19 4 485.1406 0.33 6 486.2483 0.15 3 487.4412 0.26 5 489.4659 0.18 4 490.8679 0.31 6 492.3582 0.15 3 493.3959 0.39 8 494.4136 0.43 8 495.4096 0.08 2 496.3961 0.10 2 497.4356 0.08 2 498.4624 0.11 2 499.4683 0.33 6 502.4673 0.62 12 505.4044 0.77 15 506.4237 0.48 9 507.4302 3.40 66 508.4400 2.19 43 509.4065 0.10 2 510.3409 0.06 1 511.3942 0.09 2 512.5247 0.08 2 513.4144 0.10 2 514.4631 0.25 5 515.4011 0.19 4 516.4227 0.10 2 516.8387 0.05 1 520.4549 31.40 613 521.4594 0.56 11 522.0298 0.13 3 523.3440 0.07 1 524.4675 0.06 1 525.4437 0.10 2 526.4311 0.41 8 527.4988 0.09 2 528.4094 0.06 1 529.4723 0.05 1 530.4199 0.03 1 531.4589 0.03 1 532.3729 0.06 1 532.6616 0.02 0 533.2485 0.04 1 534.3984 0.04 1 534.9806 0.05 1 535.5483 0.05 1 535.9862 0.02 0 536.5091 0.03 1 537.3576 0.06 1 537.8276 0.02 0 538.5944 0.04 1 539.5280 0.12 2 540.4633 0.10 2 541.4741 0.13 3 542.4481 0.47 9 543.3867 0.16 3 544.2997 0.11 2 545.3781 0.06 1 546.3138 0.08 2 547.4083 0.04 1 548.3264 0.05 1 548.7581 0.03 1 549.5078 0.05 1 550.0856 0.03 1 551.3971 0.05 1 552.2688 0.04 1 553.3573 0.08 2 554.5486 0.09 2 555.5024 0.37 7 556.5526 0.26 5 557.4614 0.37 7 558.3591 0.13 3 559.4753 0.09 2 559.9057 0.07 1 560.8131 0.09 2 564.0128 0.16 3 565.6818 0.13 3 567.4510 0.37 7 568.4279 0.13 3 569.4562 0.23 4 570.5182 0.40 8 571.5692 0.28 5 572.5447 0.36 7 582.5383 8.26 161 583.5240 2.07 40 585.4570 13.99 273 600.3367 99.97 999 604.6078 1.95 38 //