MassBank Record: CA000057



 Fucoxanthin; FAB-EBEB; MS2; m/z: 658.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000057
RECORD_TITLE: Fucoxanthin; FAB-EBEB; MS2; m/z: 658.42; [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.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000057.jpg

CH$NAME: Fucoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C42H58O6 CH$EXACT_MASS: 658.42334 CH$SMILES: CC(O)(C1=C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)CC(OC(C)=O)CC1(C)C CH$IUPAC: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 CH$LINK: CAS 3351-86-8 CH$LINK: CHEBI 5186 CH$LINK: KEGG C08596 CH$LINK: LIPIDBANK VCA0003 CH$LINK: NIKKAJI J221.693K CH$LINK: PUBCHEM 10789
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$FOCUSED_ION: BASE_PEAK 109.0848 MS$FOCUSED_ION: PRECURSOR_M/Z 658.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0848). set 999 for peak(m/z=658.3661,rel=2512).
PK$SPLASH: splash10-0a4i-2930002000-0c005861eb790d68a027 PK$NUM_PEAK: 766 PK$PEAK: m/z int. rel.int. 2.0017 0.02 1 11.9999 0.01 0 14.0139 0.02 1 15.0249 0.20 5 18.1906 0.01 0 18.9949 0.01 0 22.9872 0.04 1 25.0113 0.01 0 26.0076 0.09 2 27.0169 0.78 20 27.9994 0.05 1 29.0218 0.62 16 30.0238 0.01 0 31.0080 0.13 3 36.9447 0.02 1 37.2341 0.01 0 37.4716 0.01 0 37.9955 0.15 4 38.3781 0.01 0 39.0120 1.71 43 40.0171 0.28 7 41.0297 4.40 111 42.0016 0.21 5 42.3226 0.01 0 43.0082 31.70 797 44.0072 0.16 4 45.0114 0.23 6 45.4965 0.01 0 48.0872 0.01 0 48.9646 0.02 1 49.9925 0.37 9 51.0183 0.94 24 52.0207 0.42 11 52.2969 0.05 1 53.0265 2.45 62 54.0243 0.15 4 55.0367 5.10 128 55.7177 0.01 0 56.0380 0.15 4 57.0460 2.16 54 58.0438 0.24 6 59.0389 0.84 21 59.9855 0.01 0 61.0189 0.21 5 62.0087 0.27 7 62.3735 0.02 1 63.0276 0.88 22 63.9851 0.15 4 64.4255 0.02 1 65.0278 1.77 44 66.0285 0.43 11 67.0360 3.85 97 68.0490 0.22 6 69.0336 7.28 183 70.0452 0.30 8 70.5429 0.01 0 71.0348 2.75 69 72.0431 0.04 1 73.0702 0.03 1 73.5019 0.01 0 74.0115 0.21 5 74.5966 0.01 0 75.0376 0.35 9 76.0076 0.29 7 77.0239 5.87 148 77.5187 0.03 1 78.0325 1.12 28 79.0346 4.93 124 79.6997 0.01 0 80.0258 0.57 14 81.0496 4.96 125 81.6751 0.04 1 82.0215 0.29 7 83.0587 20.08 505 84.0478 0.30 8 85.0597 6.01 151 86.0444 0.17 4 87.0232 2.34 59 88.0104 0.10 3 88.2983 0.01 0 89.0290 0.80 20 89.4274 0.09 2 90.0258 0.32 8 91.0381 14.11 355 92.0429 1.24 31 93.0517 9.26 233 94.0439 0.74 19 94.4737 0.07 2 95.0546 8.87 223 96.0355 0.56 14 96.3805 0.02 1 97.0433 1.97 50 97.4743 0.02 1 98.0249 0.27 7 99.0353 0.96 24 99.6811 0.04 1 100.0228 0.18 5 101.0227 0.37 9 101.4456 0.09 2 102.0337 0.92 23 103.0424 3.07 77 104.0502 1.07 27 105.0585 18.27 459 106.0599 1.74 44 107.0693 9.89 249 108.0490 1.04 26 109.0848 39.75 999 110.0667 0.41 10 111.0608 3.42 86 111.7011 0.01 0 112.0760 0.35 9 113.0431 1.91 48 113.4476 0.12 3 114.0664 0.43 11 115.0429 9.80 246 116.0317 3.26 82 117.0496 9.14 230 118.0447 1.75 44 119.0583 19.51 490 120.0552 1.87 47 121.0536 9.02 227 122.0474 1.14 29 123.0489 3.01 76 123.4062 0.13 3 124.0597 0.22 6 124.4021 0.09 2 125.0565 5.04 127 126.0161 0.56 14 127.0560 7.44 187 128.0339 11.45 288 129.0287 14.12 355 130.0310 4.97 125 131.0379 12.12 305 132.0399 2.74 69 133.0479 10.84 272 134.0338 1.54 39 135.0429 13.08 329 136.0313 0.87 22 137.0382 5.55 139 137.5265 0.07 2 138.0213 0.55 14 139.0260 2.51 63 140.0083 0.75 19 141.0317 10.66 268 142.0264 9.45 237 143.0381 17.44 438 144.0462 4.87 122 145.0444 16.02 403 146.0342 3.03 76 147.0394 14.98 376 148.0425 1.48 37 149.0451 10.91 274 150.0695 0.49 12 151.0455 3.16 79 152.0369 4.96 125 153.0325 7.17 180 153.5283 0.62 16 154.0388 3.45 87 155.0604 13.27 334 156.0639 8.78 221 157.0779 17.57 442 158.0592 4.45 112 159.0624 15.11 380 160.0649 2.17 55 161.0635 7.99 201 162.0598 0.84 21 162.4469 0.11 3 163.0683 2.47 62 164.0535 0.96 24 164.4736 0.19 5 165.0703 11.44 288 166.0766 4.26 107 167.0774 8.54 215 168.0855 3.76 94 169.0944 12.60 317 170.0994 5.85 147 171.1101 11.89 299 172.0956 4.09 103 172.5756 0.51 13 173.1095 8.87 223 174.1064 1.28 32 175.1046 4.06 102 176.0821 0.85 21 177.1042 1.99 50 178.0962 5.73 144 179.0906 9.49 239 180.0939 4.21 106 181.0996 11.74 295 182.1044 4.48 113 183.1082 11.83 297 184.1194 3.57 90 185.1034 9.61 242 185.5670 0.42 11 186.1062 2.01 51 187.1080 3.88 98 188.0629 0.94 24 189.0842 3.95 99 190.0831 1.36 34 191.0843 4.06 102 192.0846 3.72 93 193.0888 9.18 231 194.0937 4.69 118 195.0975 12.50 314 196.1020 3.93 99 197.1088 11.80 297 198.1063 2.93 74 199.1111 6.91 174 199.5674 0.24 6 200.1082 2.97 75 201.0976 3.03 76 202.0710 2.99 75 203.0848 3.77 95 204.1124 1.62 41 205.0909 4.46 112 206.1064 3.64 91 207.1010 8.43 212 208.1044 4.54 114 209.1084 10.15 255 210.1129 3.56 89 211.1147 9.70 244 212.1120 2.07 52 213.1148 6.19 156 214.1132 0.97 24 215.0754 6.31 159 216.0831 1.84 46 216.5154 0.21 5 217.0981 3.62 91 218.0918 1.85 46 219.1028 5.11 128 220.1143 2.75 69 221.1230 6.93 174 222.1472 2.75 69 223.1368 7.65 192 224.1503 1.94 49 225.1425 5.32 134 225.5935 0.23 6 226.1419 1.90 48 227.1384 2.76 69 228.1622 1.65 41 229.1277 4.48 113 230.1373 1.46 37 231.1306 4.30 108 232.1395 2.52 63 233.1555 5.21 131 234.1653 2.10 53 235.1638 5.73 144 236.1508 1.88 47 237.1788 4.56 115 238.2005 1.33 33 239.1770 3.95 99 240.1255 0.64 16 241.1810 2.04 51 242.1460 1.01 25 243.1637 2.81 71 244.1632 1.59 40 245.1614 3.70 93 246.1634 2.08 52 247.1675 4.67 117 248.1618 1.63 41 249.1735 4.79 120 250.1804 1.35 34 251.1793 3.09 78 252.1532 1.25 31 253.1731 2.50 63 254.1190 0.54 14 255.1769 2.40 60 256.1641 1.33 33 257.1669 2.62 66 258.1565 1.19 30 259.1634 3.26 82 260.1741 1.16 29 261.1885 3.42 86 262.1744 0.97 24 263.1929 3.68 92 264.1676 0.76 19 265.1852 2.80 70 266.1775 0.71 18 267.1768 1.76 44 268.1893 0.65 16 268.5376 0.18 5 269.1630 1.61 40 270.1488 0.72 18 271.1691 2.15 54 271.7014 0.14 4 272.1828 1.28 32 273.1918 3.02 76 274.1858 1.09 27 275.1903 3.16 79 276.1780 0.65 16 277.1900 1.79 45 278.1409 0.56 14 279.1688 1.77 44 280.1851 0.63 16 281.1777 1.90 48 282.1964 0.48 12 282.6639 0.14 4 283.1862 1.35 34 284.1952 0.84 21 285.2147 2.30 58 286.1780 0.74 19 287.1743 3.02 76 288.1931 0.53 13 289.2003 2.12 53 290.1736 0.57 14 291.2172 1.44 36 292.1876 0.59 15 293.2300 0.90 23 294.2198 0.38 10 295.2115 0.86 22 296.2513 0.32 8 297.2060 1.01 25 298.2122 0.69 17 299.1878 1.85 46 300.2099 0.66 17 301.2084 2.41 61 302.1659 0.74 19 303.2077 2.35 59 304.2094 0.56 14 305.2060 1.47 37 306.1138 0.32 8 307.2034 0.86 22 307.7740 0.07 2 308.2231 0.25 6 309.2053 0.48 12 310.1500 0.18 5 311.1841 1.19 30 311.6969 0.08 2 312.2012 0.45 11 313.2204 1.24 31 314.2295 0.40 10 315.1908 1.92 48 316.2021 0.52 13 317.2376 1.43 36 318.2047 0.66 17 319.2029 0.86 22 320.2272 0.21 5 321.1605 0.47 12 321.7090 0.04 1 322.1801 0.19 5 323.1843 0.55 14 324.1080 0.22 6 324.6688 0.03 1 325.2039 0.65 16 326.2122 0.38 10 326.5737 0.06 2 327.2191 1.27 32 328.1935 0.71 18 329.1767 1.50 38 330.1411 0.39 10 331.2091 1.07 27 331.6657 0.12 3 332.1826 0.30 8 333.2321 0.73 18 334.1956 0.27 7 334.4766 0.09 2 335.2352 0.45 11 336.1250 0.18 5 337.1788 0.35 9 337.9274 0.12 3 338.3001 0.16 4 339.1973 0.68 17 340.2414 0.21 5 341.2304 1.54 39 342.2352 0.35 9 343.2091 1.11 28 344.2419 0.34 9 345.2576 1.51 38 346.2027 0.31 8 347.2205 0.57 14 348.2489 0.23 6 348.5376 0.06 2 349.2533 0.19 5 350.2534 0.09 2 350.6627 0.05 1 351.2066 0.30 8 351.7075 0.02 1 352.2395 0.14 4 352.7456 0.08 2 353.2898 0.69 17 354.1882 0.32 8 355.2458 0.70 18 356.2552 0.27 7 357.2440 0.51 13 357.7748 0.09 2 358.2140 0.17 4 359.2585 0.58 15 360.1787 0.20 5 360.7616 0.02 1 361.3204 0.21 5 362.2011 0.19 5 363.2982 0.21 5 364.2190 0.18 5 365.2646 0.35 9 366.1476 0.26 7 366.4108 0.10 3 367.3078 0.49 12 368.2603 0.14 4 368.6050 0.07 2 369.3135 0.52 13 370.3028 0.27 7 371.2541 0.65 16 372.2506 0.18 5 373.2646 0.49 12 374.2632 0.10 3 374.6689 0.07 2 375.3399 0.20 5 376.3683 0.13 3 377.3222 0.27 7 378.1479 0.09 2 379.2199 0.39 10 379.9071 0.03 1 380.3658 0.20 5 381.2764 0.69 17 382.2996 0.30 8 383.3230 0.58 15 384.3708 0.15 4 385.2872 0.55 14 386.2729 0.24 6 387.3125 0.33 8 387.6349 0.14 4 388.3211 0.19 5 389.3142 0.20 5 390.2780 0.12 3 390.7877 0.07 2 391.3494 0.25 6 392.2095 0.09 2 393.2968 0.74 19 393.7181 0.13 3 394.2293 0.40 10 394.4997 0.17 4 395.2917 0.50 13 395.7753 0.06 2 396.2416 0.15 4 397.2401 0.29 7 398.2978 0.21 5 399.2845 2.69 68 399.8273 0.15 4 400.4083 0.14 4 401.3501 0.23 6 402.3459 0.15 4 403.2637 0.18 5 403.8450 0.08 2 404.1573 0.04 1 404.4246 0.05 1 404.7786 0.02 1 405.2871 0.14 4 405.7002 0.08 2 406.2365 0.13 3 406.5993 0.05 1 407.2607 0.22 6 407.6322 0.10 3 408.3458 0.25 6 409.2678 0.42 11 410.0527 0.10 3 410.4608 0.12 3 411.2563 0.33 8 412.4009 0.12 3 413.2783 0.52 13 414.3242 0.14 4 414.7881 0.02 1 415.2695 0.25 6 415.6518 0.02 1 416.2531 0.07 2 416.5486 0.01 0 417.3342 0.21 5 418.3563 0.15 4 419.2917 0.18 5 419.5872 0.07 2 420.2601 0.23 6 421.3974 0.11 3 421.7278 0.04 1 422.2670 0.02 1 422.6339 0.04 1 422.9505 0.07 2 423.2845 0.10 3 424.0464 0.03 1 424.4848 0.04 1 425.2538 0.17 4 425.7549 0.03 1 426.2664 0.14 4 427.2914 0.29 7 428.3070 0.24 6 429.2909 0.47 12 429.8455 0.07 2 430.4106 0.09 2 431.1252 0.22 6 431.4956 0.12 3 431.7721 0.08 2 432.3268 0.54 14 433.2990 0.27 7 434.2800 0.26 7 434.5096 0.12 3 435.2942 0.39 10 435.9066 0.04 1 436.5103 0.08 2 437.3072 0.05 1 438.0015 0.06 2 438.3792 0.01 0 439.0196 0.09 2 439.3851 0.06 2 439.8115 0.03 1 440.3389 0.07 2 441.3572 0.13 3 442.2642 0.18 5 443.3228 0.31 8 443.7128 0.04 1 444.3797 0.35 9 445.4002 0.27 7 446.2787 0.24 6 446.8144 0.05 1 447.3275 0.09 2 448.1398 0.09 2 448.7295 0.03 1 449.3123 0.36 9 449.9281 0.07 2 450.3387 0.05 1 451.2435 0.10 3 452.0074 0.05 1 452.4686 0.02 1 453.1908 0.06 2 453.5459 0.05 1 454.3256 0.05 1 455.3666 0.24 6 456.2022 0.08 2 456.9961 0.03 1 457.4052 0.15 4 457.7883 0.08 2 458.3193 0.07 2 459.3206 0.32 8 460.2976 0.66 17 461.3357 1.31 33 462.3268 0.17 4 463.3354 0.08 2 464.1020 0.02 1 464.5689 0.02 1 465.0829 0.07 2 465.4140 0.09 2 466.1807 0.03 1 466.5955 0.08 2 467.3431 0.10 3 467.7091 0.02 1 468.2842 0.05 1 469.3596 0.13 3 469.5985 0.06 2 470.3690 0.16 4 470.8902 0.05 1 471.3383 0.28 7 473.3573 1.76 44 474.4211 0.22 6 475.3838 1.12 28 476.3535 0.61 15 477.3547 1.23 31 478.1642 0.12 3 479.1899 0.09 2 479.9227 0.07 2 480.3328 0.02 1 481.2349 0.11 3 481.6903 0.03 1 482.2068 0.09 2 482.5629 0.11 3 482.8177 0.05 1 483.4114 0.09 2 483.8483 0.03 1 484.3567 0.09 2 484.6039 0.05 1 484.9139 0.06 2 485.4310 0.25 6 486.2094 0.29 7 486.4583 0.13 3 487.3709 0.60 15 488.3409 2.74 69 489.3320 2.05 52 490.1140 0.14 4 490.9554 0.05 1 491.5808 0.04 1 492.5286 0.08 2 493.3457 0.06 2 493.8266 0.07 2 494.0862 0.06 2 494.3441 0.05 1 494.6421 0.04 1 495.3897 0.13 3 496.3517 0.05 1 496.6863 0.03 1 497.3259 0.22 6 498.5303 0.10 3 499.3880 0.30 8 500.3416 0.81 20 501.3667 0.19 5 502.3901 0.27 7 503.3492 0.50 13 504.2473 0.12 3 504.7111 0.06 2 505.3965 0.24 6 506.3802 0.08 2 507.3954 0.06 2 508.3896 0.05 1 508.8851 0.04 1 509.4398 0.04 1 510.0034 0.06 2 510.3959 0.02 1 511.0380 0.03 1 511.6364 0.10 3 512.2280 0.16 4 512.5574 0.11 3 513.3937 0.37 9 514.4009 0.51 13 515.3629 1.62 41 516.3651 0.39 10 516.9698 0.05 1 517.5555 0.09 2 518.1621 0.06 2 518.6154 0.06 2 519.3248 0.11 3 519.7275 0.05 1 520.4039 0.14 4 521.4658 0.09 2 522.3463 0.02 1 523.3000 0.21 5 523.6366 0.08 2 524.3847 0.11 3 525.3352 0.15 4 525.5201 0.07 2 526.3171 0.09 2 526.9520 0.08 2 527.4561 0.05 1 527.8067 0.05 1 528.4329 0.15 4 528.7958 0.08 2 529.4360 0.28 7 529.8494 0.07 2 530.8439 0.18 5 531.7093 0.08 2 532.2222 0.10 3 532.5398 0.09 2 532.8923 0.08 2 533.5554 0.12 3 534.4052 0.07 2 535.2272 0.05 1 535.6984 0.06 2 536.5030 0.08 2 537.3338 0.16 4 537.5782 0.14 4 537.8801 0.05 1 538.2415 0.08 2 538.6378 0.08 2 539.4233 0.40 10 540.2996 0.13 3 540.6572 0.12 3 541.4502 0.24 6 542.1909 0.24 6 543.6516 0.34 9 545.6772 0.24 6 546.4966 0.22 6 547.3753 0.33 8 548.7842 0.26 7 549.2933 0.26 7 550.0222 0.18 5 550.3379 0.15 4 551.2151 0.28 7 552.3574 0.52 13 553.3725 0.13 3 554.0074 0.14 4 554.4818 0.14 4 555.4517 0.25 6 556.5560 0.27 7 557.3934 0.67 17 558.4315 1.04 26 559.3597 0.85 21 560.5078 0.15 4 561.3856 0.28 7 562.3157 0.30 8 563.9230 0.30 8 565.2513 0.73 18 565.5463 0.29 7 566.3928 1.42 36 567.3424 0.25 6 567.8976 0.27 7 569.1266 0.26 7 569.8738 0.18 5 571.1606 0.24 6 572.4562 0.76 19 573.4097 0.16 4 573.9807 0.08 2 574.5256 0.16 4 575.3359 0.05 1 575.9349 0.04 1 576.6301 0.05 1 577.1034 0.08 2 578.4431 0.85 21 579.4039 1.29 32 580.4817 0.81 20 581.4531 0.88 22 582.5624 0.22 6 583.4536 0.56 14 584.4722 0.31 8 586.3594 0.24 6 587.1406 0.21 5 587.9289 0.10 3 588.7295 0.11 3 589.3058 0.14 4 589.7280 0.12 3 590.1362 0.11 3 590.7582 0.07 2 591.4678 0.19 5 592.4472 0.08 2 592.9571 0.04 1 593.3689 0.06 2 593.5967 0.03 1 593.9384 0.05 1 594.2397 0.03 1 594.5727 0.06 2 595.1002 0.06 2 595.4244 0.11 3 596.3409 0.12 3 597.5099 0.68 17 598.6106 1.85 46 599.5746 3.68 92 600.4160 0.36 9 601.6413 0.21 5 602.3845 0.11 3 603.1998 0.11 3 604.1237 0.07 2 604.8530 0.10 3 605.0669 0.05 1 605.7244 0.09 2 606.5555 0.09 2 607.5673 0.04 1 608.1775 0.08 2 608.5598 0.07 2 608.8456 0.06 2 609.9066 0.07 2 610.7221 0.18 5 611.7691 0.12 3 612.7797 0.19 5 613.2584 0.09 2 614.6860 1.10 28 615.6245 1.81 45 616.6515 1.08 27 617.5345 0.12 3 618.4367 0.10 3 619.2886 0.16 4 620.0156 0.15 4 620.7288 0.07 2 621.6571 0.17 4 622.6375 0.29 7 623.2709 0.13 3 623.8922 0.11 3 625.5287 0.82 21 626.0876 0.06 2 626.4747 0.28 7 627.0439 0.07 2 627.6479 0.10 3 628.5315 0.41 10 640.4821 33.42 840 641.5289 2.28 57 643.5181 6.35 160 658.3661 99.97 999 661.6279 7.36 185 662.9924 2.37 60 664.3638 1.05 26 665.8469 0.59 15 667.2081 0.36 9 668.5640 0.28 7 669.6779 0.22 6 670.4866 0.22 6 //