MassBank Record: CA000004



 Astaxanthin; FAB-EBEB; MS2; m/z: 596.39; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000004
RECORD_TITLE: Astaxanthin; FAB-EBEB; MS2; m/z: 596.39; [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] CA000004.jpg

CH$NAME: Astaxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H52O4 CH$EXACT_MASS: 596.38656 CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C(=O)C(O)CC1(C)C CH$IUPAC: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 CH$LINK: CAS 472-61-7 CH$LINK: LIPIDBANK VCA0002 CH$LINK: NIKKAJI J11.883D
AC$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 119.0741 MS$FOCUSED_ION: PRECURSOR_M/Z 596.39 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0741). set 999 for peak(m/z=596.3306,rel=5598).
PK$SPLASH: splash10-0002-2920020000-55f7d2a9c699a504befb PK$NUM_PEAK: 767 PK$PEAK: m/z int. rel.int. 1.7636 0.03 2 4.5633 0.01 1 4.7181 0.01 1 6.7161 0.03 2 7.3887 0.01 1 14.0242 0.01 1 15.0271 0.10 6 16.3774 0.02 1 19.0371 0.02 1 22.9941 0.03 2 25.0116 0.02 1 26.0095 0.14 8 27.0249 0.92 52 28.0375 0.09 5 29.0347 1.05 59 30.0160 0.06 3 31.0141 0.14 8 31.9294 0.01 1 35.9301 0.01 1 37.0020 0.11 6 37.3451 0.01 1 38.0141 0.44 25 39.0267 2.74 153 39.7555 0.01 1 40.0297 0.35 20 41.0429 4.92 276 42.0299 0.15 8 42.5898 0.01 1 43.0322 4.41 247 44.0353 0.11 6 45.0333 0.13 7 47.0320 0.01 1 48.0218 0.01 1 48.3359 0.01 1 49.0260 0.08 4 49.2737 0.01 1 50.0226 0.90 50 51.0251 1.96 110 51.5561 0.02 1 52.0335 0.74 41 53.0394 3.44 193 54.0486 0.12 7 55.0489 6.39 358 56.0557 0.09 5 57.0615 1.61 90 58.0202 0.06 3 59.0517 0.31 17 59.7732 0.02 1 60.0049 0.01 1 61.0139 0.15 8 62.0334 0.58 32 63.0379 1.85 104 64.0380 0.46 26 65.0436 2.92 164 66.0495 0.52 29 67.0531 3.56 199 67.5039 0.01 1 68.0429 0.18 10 69.0618 3.74 209 70.0375 0.10 6 70.4371 0.02 1 71.0485 1.24 69 71.4470 0.01 1 72.0105 0.04 2 73.0364 0.22 12 73.7089 0.03 2 74.0244 0.60 34 74.4956 0.01 1 75.0351 0.78 44 75.6288 0.07 4 76.0127 0.36 20 77.0378 8.54 478 78.0517 1.79 100 79.0529 7.29 408 80.0533 0.68 38 81.0711 7.77 435 82.0388 0.14 8 83.0518 2.00 112 84.0302 0.11 6 84.3396 0.01 1 85.0567 2.04 114 86.0310 0.23 13 86.6305 0.01 1 87.0280 0.52 29 87.4017 0.07 4 88.0396 0.18 10 89.0389 1.47 82 90.0637 0.52 29 91.0639 17.40 974 92.0611 1.25 70 93.0809 7.61 426 94.0759 0.64 36 94.6009 0.02 1 95.0906 4.13 231 96.0493 0.26 15 96.3675 0.02 1 97.0857 0.73 41 98.0430 0.15 8 99.0409 0.19 11 99.5945 0.01 1 99.9994 0.03 2 101.0609 0.27 15 102.0663 1.22 68 103.0653 3.57 200 103.5857 0.08 4 104.0676 1.41 79 105.0830 17.68 990 106.0835 1.45 81 107.0985 7.74 433 108.0880 0.72 40 108.5097 0.05 3 109.1001 3.96 222 110.0676 0.23 13 110.5990 0.01 1 111.0775 1.35 76 111.4873 0.03 2 112.0228 0.08 4 113.0402 0.33 18 113.3072 0.07 4 114.0523 0.32 18 115.0504 10.05 563 116.0643 3.46 194 117.0613 9.10 510 118.0669 1.74 97 119.0741 17.84 999 120.0685 2.19 123 120.4584 0.08 4 121.0743 5.80 325 121.6121 0.03 2 122.0716 0.88 49 122.4927 0.04 2 123.0689 2.05 115 124.0675 1.14 64 125.0762 1.60 90 126.0315 0.74 41 127.0472 3.77 211 128.0396 12.12 679 129.0450 13.65 764 130.0530 4.57 256 131.0609 10.88 609 132.0570 2.99 167 133.0703 10.45 585 134.0718 2.29 128 135.0759 8.49 475 136.0433 1.58 88 136.4530 0.04 2 137.0354 6.05 339 138.0232 0.58 32 139.0209 1.90 106 140.0548 0.78 44 141.0372 9.88 553 142.0470 8.66 485 143.0608 15.22 852 144.0611 4.96 278 145.0653 14.04 786 146.0749 1.86 104 147.0783 8.48 475 148.0737 0.56 31 149.0732 1.98 111 150.0558 0.76 43 151.0571 2.30 129 152.0491 5.27 295 153.0538 6.46 362 154.0609 3.80 213 155.0750 10.84 607 156.0780 6.88 385 157.0894 12.79 716 158.0943 3.06 171 159.1030 8.15 456 160.0872 1.48 83 161.1096 5.34 299 162.1045 0.92 52 163.0942 1.83 102 163.4298 0.22 12 164.0787 0.88 49 165.0805 10.80 605 166.0876 3.31 185 167.1030 7.79 436 168.1072 3.17 178 169.1107 8.96 502 169.6059 0.14 8 170.1295 3.67 206 171.1238 6.69 375 172.1247 2.20 123 173.1340 5.55 311 174.1033 1.10 62 175.1291 2.49 139 176.0576 0.98 55 176.3818 0.14 8 177.1120 1.88 105 178.0765 5.76 323 179.0885 8.53 478 180.0967 3.66 205 181.0935 8.03 450 182.1046 3.18 178 183.1057 8.23 461 184.1120 2.32 130 185.1084 5.25 294 186.1160 1.28 72 186.4105 0.15 8 187.1076 2.90 162 188.1013 1.12 63 189.0789 4.42 248 190.0920 1.43 80 191.0678 3.79 212 192.0685 3.50 196 193.0865 6.26 351 194.0899 3.51 197 195.0923 8.91 499 196.0908 3.03 170 197.0990 6.25 350 198.0863 1.41 79 199.1064 3.29 184 200.0520 0.96 54 201.1037 2.08 116 201.4621 0.19 11 202.0764 2.62 147 203.0665 3.69 207 204.0816 1.04 58 205.0880 3.64 204 206.0934 2.66 149 206.4881 0.19 11 207.0932 5.52 309 208.0951 2.39 134 209.1113 5.88 329 210.1019 1.54 86 211.1160 4.32 242 212.1106 0.73 41 213.1057 2.10 118 214.1105 0.55 31 214.4111 0.19 11 215.0942 3.22 180 216.0969 1.68 94 217.1062 3.03 170 218.1083 1.40 78 219.1124 3.58 200 220.1154 2.18 122 221.1327 4.09 229 222.1165 1.56 87 223.1440 3.80 213 224.1488 0.81 45 225.1540 2.44 137 226.1132 1.05 59 227.1394 1.68 94 228.1086 1.14 64 229.1342 2.69 151 230.0980 1.36 76 231.1290 2.90 162 232.1325 1.58 88 233.1404 3.24 181 234.1471 1.29 72 235.1511 2.63 147 236.1461 0.82 46 237.1773 1.92 108 238.1592 0.80 45 238.4824 0.13 7 239.1414 2.05 115 240.1520 0.67 38 241.1521 1.73 97 242.1276 0.78 44 243.1346 1.48 83 244.1358 1.20 67 245.1451 2.12 119 245.6297 0.08 4 246.1579 0.98 55 247.1446 2.28 128 248.1440 0.79 44 249.1766 1.94 109 250.1581 0.53 30 251.1555 1.35 76 252.1454 1.06 59 253.1622 1.32 74 254.1309 0.46 26 254.6529 0.07 4 255.1640 1.38 77 256.1568 0.80 45 257.1671 1.56 87 257.5535 0.12 7 258.1606 0.65 36 258.5376 0.14 8 259.1461 1.47 82 260.1803 0.73 41 260.6325 0.11 6 261.1741 1.87 105 262.2105 0.59 33 263.1705 1.37 77 264.2373 0.39 22 265.1635 1.29 72 265.5929 0.11 6 266.1792 0.48 27 266.5147 0.10 6 267.1764 0.78 44 267.7112 0.10 6 268.1629 0.42 24 268.4375 0.09 5 269.1529 1.18 66 270.1651 0.55 31 271.1839 1.57 88 272.1857 0.44 25 272.6569 0.06 3 273.2114 1.35 76 273.7267 0.09 5 274.2216 0.43 24 275.1991 1.30 73 276.1707 0.43 24 277.1965 0.89 50 277.6329 0.03 2 278.2028 0.39 22 279.1920 0.77 43 280.1895 0.28 16 281.1934 0.77 43 282.1819 0.32 18 283.1785 0.93 52 284.2036 0.47 26 284.6581 0.12 7 285.2055 0.99 55 286.2359 0.43 24 286.5774 0.11 6 287.2162 1.00 56 288.2456 0.44 25 289.1934 1.17 66 290.1414 3.06 171 291.1495 0.52 29 292.2602 0.23 13 293.1790 0.60 34 294.2224 0.19 11 295.1780 0.68 38 296.1794 0.41 23 297.1969 1.89 106 298.2161 0.45 25 299.1867 1.13 63 299.6264 0.03 2 300.1891 0.30 17 300.6163 0.03 2 301.2091 0.71 40 302.1819 0.47 26 303.2039 0.59 33 304.1378 0.16 9 304.3461 0.09 5 305.1460 0.31 17 305.6479 0.05 3 306.1813 0.27 15 306.5144 0.07 4 307.1600 0.58 32 308.1642 0.18 10 308.6237 0.06 3 309.2159 0.77 43 309.6408 0.04 2 310.1257 0.15 8 310.5254 0.04 2 311.2048 0.79 44 312.1956 0.24 13 313.2135 0.58 32 314.1984 0.11 6 314.4276 0.05 3 315.1803 0.47 26 316.1877 0.14 8 316.6385 0.07 4 317.1812 0.38 21 318.1985 0.11 6 319.1337 0.30 17 319.7209 0.05 3 320.1989 0.15 8 321.2122 0.47 26 322.1796 0.13 7 322.4678 0.09 5 323.1916 0.49 27 324.1104 0.30 17 324.6934 0.04 2 325.2083 0.19 11 325.6647 0.04 2 326.2399 0.14 8 326.5728 0.09 5 327.1877 0.34 19 328.1072 0.16 9 328.3387 0.07 4 328.6922 0.01 1 329.2091 0.50 28 329.7356 0.04 2 330.2082 0.14 8 331.2361 0.26 15 331.5771 0.03 2 332.0991 0.13 7 332.4243 0.04 2 333.2002 0.32 18 333.7668 0.07 4 334.1683 0.12 7 335.2048 0.37 21 335.7065 0.04 2 336.2415 0.11 6 337.1497 0.19 11 338.1740 0.16 9 339.1948 0.35 20 340.2206 0.05 3 341.2751 0.41 23 342.1743 0.10 6 342.8167 0.05 3 343.1895 0.21 12 344.4128 0.09 5 345.1728 0.20 11 346.0885 0.08 4 347.2187 0.28 16 348.2188 0.06 3 349.2303 0.42 24 350.2419 0.24 13 351.2394 0.89 50 352.2211 0.14 8 353.1951 0.19 11 353.8243 0.01 1 354.2121 0.05 3 354.6650 0.05 3 355.2484 0.16 9 356.1258 0.05 3 356.3754 0.02 1 356.5995 0.01 1 357.2816 0.27 15 358.2722 0.07 4 358.6062 0.03 2 359.2201 0.09 5 359.7481 0.02 1 360.2412 0.08 4 360.5482 0.04 2 361.2164 0.35 20 361.5521 0.05 3 361.7303 0.03 2 362.2092 0.24 13 363.2292 0.53 30 364.2780 0.22 12 365.2567 0.38 21 366.1667 0.06 3 367.2264 0.15 8 367.6322 0.04 2 368.2560 0.10 6 369.2874 0.08 4 370.2218 0.09 5 370.6151 0.06 3 371.3331 0.10 6 372.1356 0.09 5 372.5576 0.02 1 373.2838 0.25 14 373.8014 0.02 1 374.3366 0.12 7 375.2542 0.44 25 375.7050 0.02 1 376.2961 0.37 21 377.2521 0.92 52 378.2242 0.25 14 379.2666 0.20 11 379.9321 0.03 2 380.2488 0.08 4 380.6372 0.01 1 381.2613 0.10 6 382.1878 0.05 3 382.6655 0.06 3 383.2292 0.10 6 383.9299 0.03 2 384.3344 0.03 2 385.1706 0.13 7 386.2298 0.13 7 387.2637 0.17 10 388.2006 0.12 7 389.1854 0.24 13 389.7193 0.02 1 390.2133 0.30 17 390.7935 0.04 2 391.3339 0.15 8 392.1931 0.04 2 392.8228 0.01 1 393.3856 0.10 6 393.6631 0.03 2 394.1892 0.03 2 394.7267 0.02 1 395.2609 0.08 4 396.1157 0.02 1 396.5017 0.04 2 397.1797 0.13 7 398.1224 0.06 3 398.4973 0.03 2 399.2488 0.10 6 399.8839 0.01 1 400.2413 0.02 1 400.7376 0.01 1 401.3488 0.19 11 402.2937 0.09 5 403.2530 0.12 7 403.6409 0.07 4 404.2859 0.02 1 405.2534 0.12 7 405.4562 0.05 3 406.2354 0.05 3 407.2159 0.14 8 407.6839 0.02 1 408.3531 0.04 2 408.6885 0.03 2 409.2780 0.07 4 409.8083 0.02 1 410.1965 0.03 2 411.2909 0.11 6 412.2457 0.05 3 413.1639 0.11 6 414.1732 0.09 5 414.4299 0.04 2 414.7073 0.03 2 415.3228 0.24 13 416.3307 0.22 12 417.3195 0.42 24 418.2653 0.19 11 419.3293 0.07 4 420.4572 0.04 2 421.1609 0.03 2 421.5359 0.06 3 422.3896 0.04 2 423.1380 0.04 2 424.1068 0.06 3 424.6463 0.02 1 425.2257 0.10 6 426.0191 0.05 3 426.4645 0.02 1 427.2468 0.14 8 427.5310 0.03 2 428.2863 0.17 10 428.7749 0.06 3 429.2728 0.19 11 430.2825 0.23 13 431.2780 0.10 6 431.6418 0.03 2 432.2848 0.06 3 433.3284 0.08 4 434.0098 0.03 2 434.6944 0.01 1 435.2690 0.02 1 435.6872 0.01 1 436.2522 0.07 4 437.0248 0.04 2 437.3090 0.03 2 438.2461 0.09 5 438.5717 0.06 3 439.4004 0.09 5 440.3776 0.10 6 441.2751 0.14 8 441.6983 0.03 2 442.2732 0.77 43 443.1676 5.44 305 444.3017 0.11 6 445.3161 0.09 5 445.9791 0.02 1 446.2539 0.07 4 446.5879 0.05 3 447.2941 0.08 4 448.0930 0.02 1 448.3583 0.03 2 448.8984 0.04 2 449.2948 0.16 9 450.3528 0.10 6 450.6868 0.02 1 451.2558 0.12 7 452.1478 0.09 5 452.5442 0.04 2 453.3180 0.12 7 453.5930 0.05 3 454.3172 0.04 2 454.9088 0.04 2 455.4268 0.05 3 456.2504 0.06 3 456.7205 0.05 3 457.3362 0.08 4 457.6880 0.03 2 458.3470 0.03 2 459.2091 0.06 3 459.5306 0.08 4 460.1032 0.06 3 460.8503 0.05 3 461.2550 0.06 3 462.0133 0.04 2 462.5269 0.08 4 462.8917 0.06 3 463.4309 0.10 6 463.8566 0.05 3 464.2134 0.05 3 464.6326 0.03 2 465.2701 0.12 7 466.2128 0.05 3 467.2339 0.12 7 467.9419 0.06 3 468.6786 0.16 9 469.3755 0.12 7 469.7127 0.08 4 470.3729 0.13 7 470.9915 0.08 4 471.3608 0.12 7 471.6837 0.05 3 472.2832 0.06 3 472.6541 0.05 3 473.6677 0.07 4 474.2354 0.08 4 475.3755 0.17 10 475.8008 0.05 3 476.3781 0.06 3 476.6676 0.05 3 477.0562 0.03 2 477.3569 0.09 5 478.0878 0.06 3 478.3469 0.03 2 478.9259 0.09 5 479.3802 0.07 4 479.7433 0.03 2 480.1880 0.06 3 480.7111 0.02 1 481.6678 0.11 6 482.3765 0.66 37 482.8437 0.11 6 483.2517 0.15 8 483.5397 0.07 4 484.1222 0.13 7 484.6982 0.16 9 485.4184 0.17 10 486.0745 0.14 8 486.6939 0.16 9 487.3101 0.16 9 487.6398 0.11 6 488.4721 0.14 8 489.3413 0.14 8 490.3322 0.18 10 491.2287 0.04 2 491.6386 0.03 2 492.1973 0.04 2 493.2692 0.07 4 493.5761 0.04 2 494.4747 0.12 7 494.9064 0.03 2 495.3397 0.06 3 495.9745 0.02 1 496.5182 0.09 5 496.7389 0.04 2 497.4441 0.11 6 497.9622 0.05 3 498.4932 0.06 3 498.9938 0.03 2 499.3537 0.02 1 499.7295 0.05 3 500.5821 0.09 5 501.2587 0.07 4 502.2233 0.09 5 503.3752 0.16 9 504.3367 3.19 179 504.8871 0.11 6 505.2615 0.17 10 505.5671 0.16 9 506.0007 0.06 3 506.4248 0.04 2 507.2025 0.07 4 507.6234 0.07 4 507.9466 0.04 2 508.3547 0.09 5 509.3822 0.16 9 510.1777 0.05 3 510.6723 0.09 5 511.2213 0.05 3 511.6967 0.03 2 512.5259 0.01 1 513.6401 0.07 4 514.0308 0.02 1 514.6039 0.03 2 515.2828 0.07 4 515.5806 0.05 3 516.3251 0.18 10 517.3131 0.30 17 517.8672 0.03 2 518.4036 0.04 2 518.7079 0.06 3 518.9689 0.03 2 519.5630 0.05 3 519.8522 0.04 2 520.3793 0.06 3 520.5726 0.03 2 521.2531 0.09 5 521.6541 0.05 3 522.3618 0.11 6 522.7915 0.05 3 523.1653 0.05 3 523.4337 0.04 2 523.6973 0.06 3 523.9578 0.04 2 524.4499 0.23 13 525.0347 0.05 3 525.6163 0.02 1 526.1005 0.03 2 526.7668 0.03 2 527.3214 0.09 5 528.0565 0.08 4 528.3729 0.09 5 528.6222 0.07 4 529.3174 0.04 2 530.0846 0.06 3 530.7591 0.04 2 531.2258 0.05 3 532.1321 0.11 6 532.3495 0.05 3 533.2416 0.12 7 534.3686 0.11 6 535.0513 0.13 7 535.4462 0.12 7 535.7932 0.03 2 536.5462 0.08 4 537.2130 0.10 6 537.4640 0.06 3 537.9837 0.03 2 538.4922 0.07 4 539.3334 0.10 6 539.8147 0.04 2 540.3073 0.36 20 540.8527 0.12 7 542.0170 0.15 8 542.6840 0.08 4 543.3925 0.11 6 544.5602 0.08 4 545.7040 0.10 6 546.3823 0.05 3 546.9247 0.07 4 547.7054 0.08 4 548.4382 0.05 3 550.1663 0.61 34 551.4208 1.55 87 552.2818 0.25 14 552.9860 0.09 5 553.4020 0.11 6 553.8373 0.10 6 554.7480 0.10 6 555.5388 0.07 4 556.1022 0.06 3 556.7216 0.06 3 557.3779 0.12 7 558.4041 0.06 3 558.8347 0.08 4 560.2162 0.26 15 560.9976 0.13 7 561.5980 0.12 7 562.3793 0.17 10 563.2664 0.70 39 564.3676 0.11 6 565.2597 0.13 7 566.4509 0.27 15 567.3959 0.29 16 568.3793 0.67 38 569.4331 0.17 10 570.0424 0.20 11 570.5222 0.13 7 571.5041 0.12 7 572.3342 0.15 8 573.2411 0.19 11 574.2919 0.27 15 575.3093 0.28 16 576.3282 0.18 10 578.3824 4.82 270 579.3823 0.61 34 580.3903 1.10 62 581.3968 3.32 186 582.4736 0.32 18 583.2881 0.39 22 588.3214 0.69 39 596.3306 99.97 999 598.8011 3.32 186 599.8373 1.65 92 600.8145 0.77 43 601.8620 0.51 29 602.5289 0.34 19 603.5286 0.24 13 //