MassBank Record: CA000005



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

ACCESSION: CA000005
RECORD_TITLE: Auroxanthin; 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: 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.  Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000005.jpg

CH$NAME: Auroxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O4 CH$EXACT_MASS: 600.41786 CH$SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(O2)C=C(C12C)C(CC(C1)O)(C)C)C)C CH$IUPAC: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33?,34?,39+,40+/m0/s1 CH$LINK: CAS 27785-15-5 CH$LINK: NIKKAJI J17.026G
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$FOCUSED_ION: BASE_PEAK 119.0903 MS$FOCUSED_ION: PRECURSOR_M/Z 600.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0903). set 999 for peak(m/z=600.3977,rel=2997).
PK$SPLASH: splash10-0v4l-2921011000-c9594a407dab68145dde PK$NUM_PEAK: 636 PK$PEAK: m/z int. rel.int. 0.0265 0.01 0 7.7493 0.01 0 8.3628 0.01 0 9.3849 0.03 1 13.0016 0.01 0 13.4789 0.01 0 14.0187 0.05 1 15.0257 0.22 7 16.0182 0.01 0 18.9967 0.02 1 19.1885 0.01 0 22.4905 0.01 0 22.9864 0.03 1 24.0124 0.01 0 25.0042 0.02 1 26.0140 0.30 9 27.0228 1.97 59 28.0305 0.26 8 29.0294 2.02 61 30.0372 0.03 1 30.7057 0.03 1 31.0116 0.27 8 31.5105 0.01 0 35.0457 0.01 0 35.1818 0.01 0 36.0017 0.01 0 37.0035 0.18 5 37.2313 0.02 1 38.0124 0.50 15 38.5026 0.01 0 39.0240 5.18 155 39.4926 0.01 0 40.0249 0.69 21 40.3306 0.01 0 41.0392 9.96 299 42.0240 0.30 9 43.0219 26.02 780 44.0228 0.33 10 45.0322 0.62 19 45.5486 0.01 0 46.1169 0.01 0 47.0037 0.03 1 48.9942 0.13 4 50.0163 1.34 40 51.0213 3.28 98 52.0311 1.47 44 53.0372 5.96 179 53.7166 0.01 0 54.0370 0.36 11 54.3986 0.01 0 55.0507 12.61 378 55.7243 0.02 1 56.0505 0.40 12 57.0699 12.75 382 58.0702 0.18 5 59.0534 2.64 79 60.0300 0.06 2 60.4210 0.01 0 61.0346 0.21 6 62.0223 0.72 22 63.0346 2.44 73 63.6383 0.01 0 64.0387 0.65 19 65.0471 5.13 154 66.0459 1.31 39 67.0599 9.00 270 68.0577 0.66 20 69.0555 9.63 289 70.0557 0.30 9 71.0441 2.62 79 72.0477 0.05 1 72.3168 0.01 0 72.5759 0.01 0 73.0301 0.13 4 74.0211 0.52 16 75.0440 0.98 29 76.0403 0.74 22 77.0476 15.28 458 78.0515 3.48 104 79.0572 13.94 418 79.5328 0.07 2 80.0448 2.83 85 80.5099 0.05 1 81.0684 12.58 377 82.0551 0.97 29 82.5269 0.03 1 83.0660 5.82 174 83.6952 0.01 0 84.0489 0.33 10 85.0706 8.81 264 85.5544 0.03 1 86.0468 0.46 14 86.5842 0.02 1 87.0510 1.21 36 87.5953 0.01 0 88.0349 0.24 7 89.0619 1.73 52 90.0656 0.68 20 91.0732 30.67 920 92.0818 3.50 105 93.0887 22.74 682 94.0896 1.68 50 95.0900 21.81 654 96.0767 2.08 62 97.0849 3.68 110 98.0593 0.27 8 99.0676 0.52 16 99.6915 0.01 0 100.0751 0.11 3 101.0570 0.51 15 101.4403 0.10 3 102.0700 1.54 46 103.0808 5.73 172 104.0852 2.68 80 105.0943 32.97 989 106.1039 4.00 120 107.1070 15.67 470 108.0975 2.51 75 108.4780 0.09 3 109.1019 12.21 366 110.1066 1.20 36 110.5109 0.03 1 111.0919 1.90 57 112.0887 0.20 6 113.0773 0.69 21 114.0944 0.47 14 115.0720 14.66 440 116.0739 5.54 166 117.0773 14.19 425 118.0809 3.34 100 119.0903 33.32 999 120.0897 5.02 151 121.0935 17.84 535 122.0801 4.33 130 123.0853 13.06 392 124.0761 1.52 46 125.0596 22.53 675 126.0589 1.31 39 127.0624 4.96 149 128.0644 15.54 466 129.0677 17.79 533 130.0708 7.69 231 131.0795 19.70 591 132.0823 5.11 153 133.0819 16.51 495 133.5684 0.40 12 134.0886 3.36 101 135.0790 16.54 496 136.0735 8.15 244 137.0750 7.81 234 138.0622 0.81 24 139.0403 3.04 91 140.0620 0.87 26 141.0643 12.94 388 142.0706 11.68 350 143.0809 20.46 613 144.0821 7.07 212 145.0916 23.57 707 146.0830 4.04 121 147.0873 16.49 494 148.0836 2.49 75 149.0943 10.31 309 150.0912 1.98 59 151.0816 22.87 686 152.0849 7.86 236 153.0861 7.65 229 154.0838 4.01 120 155.0973 13.77 413 156.1028 8.42 252 157.1107 19.54 586 158.1121 4.90 147 159.1188 12.39 371 160.1114 2.50 75 161.1274 8.22 246 162.1187 4.58 137 163.1318 10.75 322 164.1203 2.27 68 165.1156 25.95 778 166.1147 4.96 149 167.1266 9.68 290 168.1318 4.41 132 169.1439 12.75 382 170.1461 5.10 153 171.1509 10.96 329 172.1484 3.56 107 173.1497 8.14 244 174.1426 2.04 61 175.1453 7.87 236 176.1261 1.87 56 177.1362 4.08 122 178.1199 7.01 210 179.1209 11.10 333 180.1408 17.49 524 181.1401 32.91 987 182.1371 4.74 142 183.1393 11.46 344 183.6163 0.20 6 184.1406 3.66 110 185.1380 7.51 225 186.1468 2.85 85 187.1440 4.71 141 188.1418 1.76 53 189.1356 8.60 258 190.1499 4.06 122 191.1237 6.98 209 192.1193 3.72 112 193.1294 16.55 496 194.1216 4.25 127 195.1298 8.98 269 196.1447 3.57 107 197.1402 8.77 263 198.1394 2.78 83 199.1406 5.64 169 200.1302 1.77 53 201.1325 3.53 106 202.1093 2.92 88 203.1281 5.66 170 204.1337 1.57 47 205.1182 4.05 121 206.1232 3.30 99 207.1442 9.87 296 208.1426 5.98 179 209.1461 7.64 229 210.1470 2.56 77 211.1500 6.07 182 212.1473 2.56 77 213.1574 4.63 139 214.1650 1.20 36 215.1421 4.49 135 216.1568 1.85 55 217.1456 3.71 111 218.1550 1.24 37 219.1665 6.16 185 220.1722 2.42 73 221.1846 23.97 719 222.1742 2.42 73 223.1812 4.38 131 224.1919 2.24 67 225.1874 3.78 113 226.1663 1.32 40 227.1875 2.90 87 228.1844 1.63 49 228.5421 0.21 6 229.1847 3.58 107 229.6469 0.12 4 230.1886 1.19 36 231.1975 3.27 98 232.1866 1.47 44 233.1999 4.38 131 234.2094 5.36 161 235.2099 3.50 105 236.2077 1.27 38 237.2091 3.50 105 238.2279 2.88 86 239.2145 3.67 110 240.2450 9.39 282 241.1995 2.33 70 242.1981 1.22 37 243.2017 2.61 78 244.2025 1.13 34 245.2022 2.69 81 246.2069 1.21 36 247.2229 7.77 233 248.2127 1.11 33 249.2200 2.36 71 250.2058 0.91 27 251.2075 1.87 56 252.2269 1.20 36 253.2168 2.38 71 254.1929 0.87 26 255.2086 1.98 59 256.2010 0.84 25 257.2362 2.78 83 258.2261 0.79 24 259.2383 3.27 98 260.2299 0.88 26 261.2360 1.97 59 262.2424 0.59 18 263.2271 1.68 50 264.2231 0.80 24 265.2351 1.73 52 266.2239 0.51 15 267.2507 1.74 52 268.2510 2.81 84 268.7136 0.14 4 269.2517 1.91 57 270.2306 0.59 18 271.2460 3.66 110 272.2633 1.95 58 273.2525 2.14 64 274.2799 3.39 102 275.2760 1.15 34 276.2550 0.54 16 277.2769 1.31 39 278.2437 0.41 12 279.2673 1.26 38 280.2518 0.52 16 281.2807 1.59 48 282.2531 0.46 14 283.2763 2.20 66 284.2713 1.01 30 285.2776 3.09 93 286.3016 2.65 79 287.2895 5.19 156 288.2903 0.75 22 289.2724 0.80 24 290.2405 0.49 15 290.5753 0.10 3 291.2878 0.99 30 292.3070 0.44 13 292.6310 0.21 6 293.2853 0.94 28 294.2886 0.39 12 295.2864 1.16 35 296.2781 0.39 12 297.2827 2.68 80 298.2828 1.57 47 299.2847 6.81 204 300.2853 1.58 47 301.2703 0.90 27 302.2271 0.29 9 303.2884 0.66 20 304.2899 0.43 13 305.2615 0.85 25 306.3046 0.48 14 307.2862 0.77 23 308.2600 0.38 11 309.2674 1.50 45 310.2971 0.66 20 311.2700 2.21 66 312.2875 2.46 74 313.2894 2.25 67 314.2930 0.27 8 315.2985 0.52 16 316.2867 0.24 7 317.2957 0.51 15 318.2764 0.29 9 319.3160 0.73 22 320.3193 0.46 14 321.2895 0.61 18 321.7103 0.12 4 322.3472 0.34 10 323.2923 0.96 29 324.3107 1.18 35 325.2927 5.59 168 326.3163 0.86 26 327.3098 1.65 49 328.2924 0.21 6 329.2704 0.30 9 330.2518 0.21 6 330.6877 0.07 2 331.3224 0.59 18 332.3010 0.31 9 333.3275 0.64 19 334.2157 0.26 8 335.3110 0.89 27 336.3062 0.41 12 337.3127 1.83 55 338.3430 1.01 30 339.3399 0.75 22 340.3417 5.47 164 341.2832 0.37 11 341.8161 0.07 2 342.3172 0.19 6 343.3100 0.31 9 344.2950 0.13 4 345.2738 0.54 16 346.3307 0.31 9 346.6030 0.12 4 347.3210 0.54 16 348.3019 0.41 12 349.3434 0.89 27 350.3597 0.62 19 351.3410 1.80 54 352.3353 20.23 607 353.3329 2.63 79 354.3849 0.23 7 355.3159 0.24 7 356.3873 0.10 3 357.3504 0.21 6 358.3377 0.20 6 359.3618 0.54 16 360.3652 0.58 17 361.3673 0.83 25 362.3631 1.21 36 363.3287 1.02 31 364.3472 0.87 26 365.3514 4.33 130 366.3683 1.81 54 367.3131 0.23 7 368.3362 0.27 8 369.2079 0.10 3 369.7396 0.05 1 370.2585 0.08 2 370.6816 0.06 2 371.3955 0.27 8 372.3921 0.28 8 373.3537 0.51 15 374.3538 0.63 19 375.3891 0.77 23 376.3895 1.26 38 377.3468 1.97 59 378.3778 0.65 19 379.3834 3.13 94 380.3555 0.21 6 381.4046 0.17 5 382.5129 0.07 2 383.3897 0.11 3 384.4440 0.06 2 385.3562 0.28 8 386.4714 0.17 5 387.3775 1.69 51 388.3811 0.17 5 389.3673 1.43 43 390.3648 1.20 36 391.3929 3.33 100 392.3651 2.42 73 393.4093 0.47 14 393.9195 0.06 2 394.5225 0.12 4 395.3639 0.06 2 396.3685 0.10 3 397.3477 0.16 5 397.6982 0.04 1 399.0920 0.16 5 400.3708 0.95 28 401.3568 0.27 8 402.4214 0.46 14 403.4013 1.44 43 404.4070 0.99 30 405.3999 3.70 111 406.3577 0.16 5 407.3861 0.17 5 408.3537 0.10 3 409.3968 0.18 5 410.3278 0.17 5 410.8662 0.09 3 411.4480 0.22 7 412.3151 0.10 3 413.4169 0.77 23 413.8983 0.06 2 414.4180 0.13 4 415.5105 0.19 6 416.4606 0.29 9 417.4381 1.00 30 418.4173 3.74 112 419.4366 11.10 333 420.4415 5.31 159 421.4146 0.24 7 421.8708 0.13 4 422.4742 0.18 5 423.3227 0.09 3 424.3745 0.13 4 425.4072 0.53 16 426.4433 0.38 11 427.4170 1.41 42 428.3651 0.29 9 429.4303 0.34 10 430.3127 0.12 4 431.4537 0.17 5 432.4540 0.16 5 433.4368 2.31 69 434.3188 0.15 4 434.6262 0.07 2 435.4187 0.17 5 436.0046 0.04 1 436.3633 0.08 2 436.9958 0.05 1 437.4041 0.05 1 438.0318 0.05 1 438.4738 0.15 4 439.4219 0.52 16 440.4086 2.12 64 441.4210 0.24 7 442.4302 1.55 46 443.3947 0.16 5 443.8738 0.04 1 444.3929 0.11 3 445.4105 0.21 6 446.3528 0.20 6 447.4074 0.87 26 448.4092 6.16 185 449.4207 0.57 17 450.3025 0.07 2 451.0480 0.06 2 451.4408 0.08 2 451.8032 0.01 0 452.1656 0.04 1 452.4959 0.05 1 453.4901 0.59 18 454.4460 4.40 132 455.4244 0.33 10 456.3772 0.14 4 457.0092 0.08 2 457.4279 0.17 5 458.3407 0.08 2 458.9296 0.02 1 459.3307 0.04 1 459.6419 0.04 1 460.3624 0.11 3 461.4937 0.19 6 461.8163 0.10 3 462.4984 0.14 4 463.3940 0.15 4 463.8835 0.05 1 464.5031 0.10 3 465.2688 0.15 4 465.5497 0.09 3 466.5215 0.17 5 467.3727 0.23 7 468.4628 0.15 4 469.3446 0.18 5 469.9346 0.06 2 470.4974 0.11 3 471.3777 0.12 4 471.9166 0.13 4 472.6238 0.10 3 473.3535 0.14 4 474.0464 0.05 1 474.7281 0.15 4 475.4194 0.16 5 475.8413 0.09 3 476.5038 0.15 4 477.4920 0.37 11 478.4322 0.22 7 479.4527 0.22 7 480.4572 0.32 10 481.4650 1.14 34 481.9770 0.09 3 483.2850 0.14 4 484.4600 0.14 4 485.3910 0.23 7 486.0219 0.16 5 489.3583 0.38 11 491.1168 0.49 15 492.5044 0.38 11 493.4794 0.69 21 494.4441 0.54 16 495.4241 0.18 5 495.9678 0.08 2 496.4876 0.10 3 497.3955 0.14 4 498.5105 0.13 4 499.5068 0.20 6 504.6741 1.81 54 507.4880 2.76 83 508.4849 3.11 93 509.1689 0.33 10 510.0808 0.18 5 510.9109 0.11 3 511.5645 0.08 2 512.5858 0.08 2 513.4529 0.19 6 514.4133 0.11 3 515.5939 0.10 3 515.9360 0.04 1 516.5544 0.15 4 516.9720 0.02 1 517.7366 0.07 2 518.5640 0.40 12 520.5192 31.98 959 521.5347 1.21 36 522.2334 0.13 4 522.5587 0.11 3 523.4738 0.09 3 524.5621 0.07 2 524.9692 0.04 1 525.4854 0.09 3 526.6459 0.14 4 527.5035 0.37 11 528.5665 0.10 3 529.5909 0.18 5 529.9453 0.07 2 530.8240 0.07 2 531.5262 0.07 2 531.9336 0.02 1 532.5125 0.18 5 532.9358 0.03 1 533.5596 0.07 2 533.9734 0.04 1 534.5123 0.13 4 535.3029 0.11 3 535.5852 0.04 1 536.4465 0.09 3 536.9887 0.08 2 537.5004 0.05 1 537.9014 0.06 2 538.6056 0.10 3 539.2249 0.05 1 539.6612 0.10 3 540.5628 0.21 6 541.4966 0.37 11 542.5234 0.67 20 543.4830 0.19 6 544.5341 0.24 7 545.4471 0.22 7 545.9286 0.06 2 546.5464 0.08 2 547.6298 0.06 2 548.1290 0.03 1 548.5013 0.06 2 548.8352 0.02 1 549.5864 0.13 4 550.3489 0.06 2 550.6249 0.01 0 551.2992 0.15 4 552.1211 0.09 3 552.7585 0.07 2 553.4087 0.22 7 554.7638 0.15 4 555.5554 1.24 37 556.5236 0.52 16 557.5032 0.44 13 558.5165 0.18 5 559.2070 0.20 6 559.7145 0.11 3 560.6766 0.09 3 561.7254 0.13 4 562.2780 0.08 2 562.9269 0.14 4 563.5245 0.14 4 564.4803 0.31 9 565.3751 0.17 5 567.5360 1.22 37 568.5691 0.21 6 569.5557 0.64 19 570.5744 0.56 17 571.5402 0.78 23 572.6473 0.51 15 573.2571 0.31 9 582.6042 14.08 422 583.6027 4.59 138 584.5692 2.81 84 585.5870 31.93 957 600.3977 99.97 999 603.9275 3.93 118 //