MassBank Record: CA000013



 Canthaxanthin; FAB-EBEB; MS2; m/z: 564.40; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000013
RECORD_TITLE: Canthaxanthin; FAB-EBEB; MS2; m/z: 564.40; [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] CA000013.jpg

CH$NAME: Canthaxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.39673 CH$SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(CCC2=O)(C)C)C)C)1)(C)C CH$IUPAC: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ CH$LINK: CAS 514-78-3 CH$LINK: LIPIDBANK VCA0040 CH$LINK: NIKKAJI J6.290A
AC$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 91.0633 MS$FOCUSED_ION: PRECURSOR_M/Z 564.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=91.0633). set 999 for peak(m/z=564.4359,rel=2072).
PK$SPLASH: splash10-02vl-2920010000-7c8f6754d70e115e1e44 PK$NUM_PEAK: 678 PK$PEAK: m/z int. rel.int. 1.0096 0.01 0 8.1322 0.01 0 9.5105 0.02 0 11.9900 0.01 0 12.9967 0.01 0 13.6285 0.03 1 14.0109 0.05 1 15.0201 0.18 4 16.4797 0.01 0 19.1665 0.01 0 22.9746 0.06 1 23.9650 0.01 0 24.1825 0.01 0 24.9984 0.11 2 25.3872 0.02 0 25.5503 0.01 0 26.0080 0.67 14 27.0180 3.96 82 28.0256 0.56 12 28.5992 0.01 0 29.0309 2.76 57 29.5206 0.02 0 30.0189 0.02 0 31.0082 0.09 2 35.1114 0.04 1 35.9987 0.05 1 36.3820 0.01 0 36.9968 0.53 11 37.3080 0.01 0 37.6070 0.01 0 38.0081 1.42 29 39.0191 9.95 206 40.0252 1.25 26 40.4519 0.01 0 41.0359 19.27 399 42.0304 0.71 15 42.7077 0.04 1 43.0292 12.42 257 44.0449 0.05 1 44.4995 0.01 0 45.0262 0.15 3 45.8859 0.01 0 46.9228 0.01 0 47.9962 0.02 0 48.7223 0.03 1 49.0042 0.41 8 49.1998 0.07 1 50.0118 3.68 76 51.0210 8.31 172 52.0326 3.06 63 53.0342 10.78 223 54.0367 0.62 13 55.0411 28.77 596 56.0609 3.39 70 57.0514 2.40 50 57.5025 0.06 1 58.0525 0.07 1 59.0502 0.26 5 59.9769 0.08 2 61.0161 0.70 15 62.0179 2.43 50 63.0261 7.30 151 64.0386 1.49 31 65.0375 11.05 229 66.0415 1.67 35 66.4418 0.04 1 67.0494 12.12 251 67.6595 0.02 0 68.0587 0.38 8 69.0681 32.11 666 70.0631 0.94 19 71.0689 1.15 24 72.0672 0.04 1 73.0298 0.21 4 74.0125 2.17 45 75.0279 2.99 62 76.0317 1.91 40 77.0361 28.51 591 78.0473 5.97 124 79.0491 19.84 411 80.0588 2.30 48 81.0639 16.14 335 81.5305 0.07 1 82.0392 0.36 7 82.4920 0.07 1 83.0623 4.59 95 83.6586 0.02 0 84.0592 0.18 4 84.5738 0.02 0 85.0751 0.46 10 86.0139 0.92 19 87.0183 1.73 36 88.0444 0.58 12 89.0475 4.29 89 90.0708 1.41 29 91.0633 48.20 999 92.0695 4.60 95 93.0820 23.13 479 94.0833 1.78 37 95.0863 10.23 212 96.0642 0.63 13 97.0791 5.73 119 98.0428 0.69 14 99.0553 0.68 14 99.4541 0.04 1 99.6354 0.02 0 100.0607 0.20 4 101.0563 1.44 30 102.0577 3.99 83 103.0701 10.41 216 104.0700 4.94 102 105.0809 46.52 964 106.0923 3.91 81 107.0962 17.17 356 108.0918 1.64 34 109.0957 6.88 143 110.0708 0.68 14 111.0793 4.17 86 112.1014 0.12 2 113.0573 1.34 28 114.0946 1.44 30 115.0547 33.01 684 116.0631 11.13 231 117.0662 24.66 511 118.0709 5.08 105 119.0770 44.93 931 120.0818 4.38 91 121.0746 15.00 311 122.0633 2.40 50 123.0723 5.41 112 124.0569 0.76 16 125.0659 0.93 19 126.0409 2.45 51 127.0456 13.35 277 128.0475 35.12 728 129.0507 35.21 730 130.0564 11.94 247 131.0661 27.04 560 132.0620 6.76 140 133.0577 37.34 774 134.0614 3.94 82 135.0719 9.67 200 136.0592 1.45 30 137.0765 12.61 261 138.0660 2.24 46 139.0566 9.59 199 140.0593 2.45 51 141.0574 30.21 626 142.0622 23.85 494 143.0694 33.91 703 144.0720 11.73 243 145.0798 31.42 651 145.5931 0.27 6 146.0789 5.13 106 147.0831 22.76 472 148.0716 3.12 65 149.1027 4.50 93 150.0708 1.92 40 151.0746 4.42 92 152.0681 15.34 318 153.0737 18.63 386 154.0816 9.04 187 155.0918 27.57 571 156.0986 16.75 347 157.1021 30.91 641 158.1079 7.49 155 159.1173 18.27 379 160.1162 3.96 82 161.1231 10.09 209 162.1335 2.03 42 163.1124 8.13 169 164.1103 2.67 55 165.0992 31.13 645 166.1099 10.17 211 167.1158 20.01 415 168.1183 7.86 163 169.1267 23.41 485 170.1259 8.37 173 171.1328 17.68 366 172.1207 4.72 98 173.1333 11.30 234 174.1226 2.38 49 175.1310 8.24 171 176.0946 4.10 85 177.1228 4.08 85 178.0948 17.04 353 179.0973 22.59 468 180.1104 8.87 184 181.1114 20.78 431 182.1172 7.64 158 183.1166 19.27 399 184.1280 4.84 100 185.1143 12.85 266 186.1013 2.77 57 187.1216 9.06 188 188.1126 2.31 48 189.0984 12.24 254 190.1034 4.73 98 191.0947 12.65 262 192.1037 9.25 192 193.1032 17.44 361 194.1133 8.81 183 195.1168 19.97 414 196.1123 6.48 134 197.1226 14.79 307 198.1148 2.76 57 199.1205 8.35 173 200.0950 4.40 91 201.1204 7.83 162 202.0874 9.21 191 203.1138 12.60 261 204.1076 3.69 76 205.1077 9.56 198 206.1140 6.65 138 207.1180 13.27 275 208.1310 5.87 122 209.1316 13.12 272 210.1269 3.24 67 211.1385 9.20 191 211.7081 0.18 4 212.1521 1.77 37 213.1400 7.87 163 214.1530 1.68 35 215.1317 13.87 287 216.1225 4.09 85 217.1339 8.44 175 218.1371 3.83 79 219.1451 8.59 178 220.1564 4.11 85 221.1551 9.55 198 222.1629 3.08 64 223.1726 8.07 167 224.1624 2.59 54 225.1700 5.34 111 226.1620 3.16 65 227.1748 4.54 94 228.1499 3.74 78 229.1670 6.43 133 230.1802 3.03 63 231.1632 5.83 121 232.1684 2.98 62 233.1754 6.60 137 234.1829 2.90 60 235.1863 5.85 121 236.2017 1.63 34 237.1855 5.96 124 238.1973 1.61 33 239.1672 6.73 139 240.1608 1.96 41 241.1765 4.86 101 242.1591 1.74 36 243.1595 4.46 92 244.1662 2.31 48 245.1775 5.15 107 246.1877 2.22 46 247.1954 5.62 116 248.1946 1.69 35 249.2014 4.44 92 250.1851 1.28 27 251.2014 4.04 84 252.1858 2.24 46 253.1953 4.45 92 254.1932 1.41 29 255.1984 4.51 93 256.1833 1.49 31 257.2053 3.79 79 258.2070 1.72 36 259.2061 4.44 92 260.2245 1.56 32 261.1963 3.97 82 262.2315 1.09 23 263.2082 3.27 68 264.1808 1.12 23 265.1978 3.58 74 266.2062 1.15 24 267.2135 4.00 83 268.2210 1.28 27 269.2347 2.67 55 270.2237 1.37 28 271.2321 2.70 56 271.6147 0.16 3 272.2085 1.07 22 273.2126 2.58 53 274.2259 1.01 21 275.2306 2.80 58 276.1811 1.12 23 277.2466 2.68 56 277.7294 0.12 2 278.2344 1.03 21 279.2415 3.13 65 280.2446 1.01 21 281.2449 3.31 69 282.2307 1.19 25 283.2610 2.81 58 283.7077 0.16 3 284.2502 0.76 16 285.2412 1.74 36 286.2398 0.77 16 287.2726 2.28 47 288.2381 0.72 15 289.2417 1.98 41 290.1851 0.57 12 291.2215 1.68 35 292.2361 0.49 10 293.2318 1.93 40 294.2439 0.82 17 295.2429 1.93 40 296.2304 0.70 15 297.2077 1.26 26 298.1483 0.45 9 299.2251 1.42 29 300.2281 0.54 11 301.2329 1.09 23 302.2216 0.61 13 303.2180 1.48 31 304.2057 0.51 11 304.5694 0.07 1 305.2409 1.30 27 306.2038 0.44 9 306.6032 0.06 1 307.2202 1.26 26 308.2486 0.54 11 309.2417 0.88 18 310.2158 0.31 6 311.2330 0.88 18 312.2164 0.43 9 313.2473 1.09 23 313.7554 0.09 2 314.2488 0.36 7 315.2120 1.35 28 316.2420 0.40 8 317.2471 1.27 26 318.2657 0.34 7 318.6927 0.08 2 319.2666 0.90 19 320.2752 0.25 5 321.2350 0.55 11 321.7321 0.06 1 322.2217 0.26 5 322.5155 0.09 2 323.2442 0.39 8 323.5885 0.04 1 324.2669 0.30 6 325.2170 0.67 14 326.2459 0.29 6 327.2469 0.63 13 328.2688 0.26 5 328.6134 0.06 1 329.2701 1.03 21 330.2597 0.49 10 331.2645 1.21 25 332.2731 0.28 6 333.2671 1.14 24 334.2538 0.48 10 335.2822 1.12 23 335.7794 0.10 2 336.2395 0.22 5 337.2712 0.30 6 338.2719 0.26 5 339.2728 0.61 13 340.2085 0.35 7 341.2676 0.50 10 342.2586 0.19 4 342.6702 0.07 1 343.2675 0.74 15 344.3123 0.27 6 345.2725 0.83 17 346.2701 0.46 10 347.2990 1.30 27 348.2878 0.50 10 349.3171 1.37 28 350.2542 0.20 4 351.2614 0.42 9 352.2658 0.24 5 352.7599 0.05 1 353.2644 0.20 4 353.5605 0.08 2 353.7645 0.04 1 354.2750 0.14 3 355.1994 0.42 9 356.3741 0.28 6 357.3078 0.57 12 358.3423 0.15 3 359.2920 0.99 21 360.3534 0.64 13 361.3316 2.61 54 362.3398 0.86 18 363.1842 0.15 3 364.2314 0.14 3 365.3084 0.35 7 366.3305 0.14 3 366.7358 0.06 1 367.2887 0.29 6 367.7090 0.04 1 368.2812 0.17 4 369.3380 0.39 8 370.2057 0.11 2 370.5307 0.03 1 371.3134 0.46 10 372.3547 0.45 9 373.3257 0.97 20 374.3712 0.29 6 375.3231 0.26 5 376.2885 0.11 2 376.4792 0.05 1 376.9008 0.04 1 377.3702 0.19 4 377.9647 0.07 1 378.4163 0.04 1 378.7024 0.04 1 379.3418 0.29 6 380.3494 0.29 6 381.2826 0.22 5 381.7760 0.03 1 382.2844 0.10 2 382.8078 0.06 1 383.3401 0.36 7 383.7860 0.02 0 384.3228 0.13 3 385.3132 0.23 5 385.7457 0.08 2 386.4155 0.23 5 387.2941 0.14 3 388.4221 0.11 2 389.3591 0.21 4 389.6561 0.05 1 390.0814 0.08 2 390.2694 0.04 1 390.4858 0.02 0 391.2455 0.09 2 391.5470 0.06 1 392.2934 0.06 1 393.2846 0.26 5 393.5891 0.07 1 394.3013 0.17 4 395.3719 0.21 4 396.0618 0.07 1 396.3740 0.11 2 396.6383 0.10 2 397.3507 0.34 7 397.8824 0.06 1 398.3126 0.13 3 398.9102 0.06 1 399.3792 0.55 11 399.8035 0.10 2 400.3727 0.36 7 401.3963 0.46 10 402.3855 0.18 4 403.3524 0.21 4 403.7520 0.05 1 404.2754 0.08 2 405.2893 0.18 4 405.6905 0.08 2 406.0439 0.08 2 406.4421 0.12 2 407.4131 0.19 4 408.3156 0.07 1 409.3822 0.10 2 410.3744 0.18 4 411.3785 0.64 13 412.3589 0.44 9 412.7201 0.04 1 413.3425 0.36 7 413.7962 0.02 0 414.3380 0.26 5 415.2679 0.16 3 416.3488 0.14 3 416.7653 0.06 1 417.3521 0.10 2 418.3719 0.05 1 418.8453 0.01 0 419.3963 0.15 3 420.3830 0.27 6 421.4004 0.29 6 422.2956 0.13 3 422.5656 0.05 1 423.4146 0.18 4 423.9309 0.05 1 424.2756 0.06 1 424.6308 0.03 1 425.3218 0.17 4 426.3934 0.69 14 427.3323 0.14 3 427.7249 0.07 1 428.2474 0.14 3 429.2043 0.12 2 430.0494 0.09 2 430.5466 0.04 1 431.2992 0.06 1 432.1952 0.06 1 433.0300 0.08 2 433.4467 0.10 2 434.0128 0.07 1 434.3563 0.05 1 435.3646 0.17 4 435.7142 0.11 2 436.8346 0.11 2 437.3008 0.17 4 437.9597 0.08 2 438.3466 0.16 3 439.1446 0.27 6 439.5077 0.09 2 439.8141 0.03 1 440.3685 0.08 2 441.2278 0.11 2 441.4341 0.06 1 442.9109 0.37 8 444.3818 0.10 2 445.3372 0.14 3 445.8306 0.04 1 446.4690 0.05 1 446.7980 0.07 1 447.2286 0.07 1 447.5800 0.02 0 448.2171 0.12 2 448.6134 0.08 2 449.4749 0.11 2 450.3977 0.20 4 451.4657 0.29 6 452.9422 0.24 5 454.4234 0.23 5 455.5352 0.31 6 456.5647 0.22 5 457.4001 0.37 8 458.3878 0.33 7 458.8302 0.07 1 459.1710 0.07 1 459.4878 0.08 2 460.0229 0.01 0 460.4653 0.07 1 461.3816 0.09 2 461.7164 0.07 1 461.9631 0.04 1 462.2979 0.07 1 462.6791 0.05 1 463.4057 0.25 5 464.2265 0.07 1 464.7767 0.04 1 465.4481 0.14 3 466.4126 1.26 26 467.3681 0.08 2 467.7944 0.03 1 468.4060 0.10 2 468.8951 0.07 1 469.3468 0.11 2 469.8614 0.07 1 470.5330 0.17 4 471.3766 0.34 7 472.4208 6.29 130 473.3424 0.13 3 473.6731 0.09 2 474.1234 0.06 1 474.4541 0.04 1 474.7773 0.05 1 475.3743 0.19 4 475.7859 0.07 1 476.2318 0.04 1 476.5206 0.06 1 476.8019 0.03 1 477.3781 0.11 2 477.9543 0.12 2 478.4258 0.29 6 478.8194 0.10 2 479.4226 0.28 6 479.7279 0.11 2 480.4375 0.13 3 481.3521 0.06 1 482.2708 0.04 1 482.6863 0.05 1 483.3650 0.09 2 483.8821 0.05 1 484.4203 0.46 10 485.4459 0.73 15 486.5238 0.09 2 486.8766 0.04 1 487.4538 0.04 1 488.2597 0.09 2 489.2392 0.15 3 489.7776 0.05 1 490.4969 0.10 2 491.3419 0.14 3 491.8489 0.07 1 492.5055 0.15 3 493.4119 0.23 5 494.4695 0.15 3 495.4299 0.36 7 495.7441 0.15 3 496.0089 0.06 1 496.4413 0.05 1 497.3479 0.14 3 498.4357 0.15 3 498.8292 0.11 2 499.2617 0.15 3 499.7989 0.08 2 500.1820 0.09 2 500.7012 0.11 2 501.0784 0.04 1 501.5184 0.04 1 501.8835 0.03 1 502.2098 0.06 1 502.9417 0.09 2 503.3937 0.03 1 504.1765 0.10 2 504.4190 0.09 2 504.6645 0.04 1 505.4773 0.12 2 506.4698 0.18 4 506.8307 0.02 0 507.0747 0.02 0 507.5028 0.20 4 507.8846 0.05 1 508.4811 1.72 36 509.5623 0.09 2 510.3658 0.02 0 510.8541 0.06 1 511.1902 0.06 1 511.6487 0.06 1 512.1266 0.05 1 512.5001 0.07 1 512.9332 0.04 1 513.3560 0.07 1 514.2179 0.04 1 514.8916 0.08 2 515.1904 0.09 2 515.4742 0.06 1 516.1749 0.05 1 516.5842 0.02 0 516.9129 0.02 0 517.4045 0.14 3 517.9379 0.05 1 518.4205 0.14 3 518.8822 0.03 1 519.4022 0.27 6 519.7234 0.09 2 520.4841 0.42 9 521.5825 0.13 3 522.3118 0.10 2 522.6212 0.05 1 522.9589 0.06 1 523.5074 0.14 3 523.7809 0.06 1 524.1890 0.05 1 524.6419 0.07 1 524.9543 0.04 1 525.3190 0.07 1 525.7211 0.08 2 526.1337 0.18 4 526.6644 0.15 3 526.9948 0.13 3 527.4567 0.12 2 528.2012 0.07 1 529.1670 0.10 2 531.3245 0.71 15 532.4969 0.25 5 533.5466 0.36 7 534.3990 0.46 10 535.4953 4.84 100 536.4286 1.15 24 537.3500 0.11 2 538.2579 0.10 2 539.2766 0.13 3 539.7134 0.11 2 540.2385 0.09 2 541.3650 0.25 5 542.8312 0.43 9 543.7260 0.38 8 546.3805 3.09 64 547.4864 0.98 20 548.4651 1.39 29 549.4889 10.96 227 550.4603 0.43 9 564.4359 99.97 999 566.9438 5.33 110 568.5950 1.31 27 569.6913 0.70 15 570.6801 0.35 7 571.6807 0.27 6 572.3180 0.24 5 //