MassBank Record: CA000067



 Lutein; FAB-EBEB; MS2; m/z: 568.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000067
RECORD_TITLE: Lutein; FAB-EBEB; MS2; m/z: 568.43; [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] CA000067.jpg

CH$NAME: Lutein CH$NAME: Xanthophyll CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.42803 CH$SMILES: C(C=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=CC=C(C)C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1 CH$IUPAC: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 CH$LINK: CAS 127-40-2 CH$LINK: CHEBI 28838 CH$LINK: KEGG C08601 CH$LINK: LIPIDBANK VCA0016 CH$LINK: PUBCHEM 10794
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$FOCUSED_ION: BASE_PEAK 105.0856 MS$FOCUSED_ION: PRECURSOR_M/Z 568.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0856). set 999 for peak(m/z=568.4209,rel=1511).
PK$SPLASH: splash10-066u-2910000000-5a840adafb9d10ef62f2 PK$NUM_PEAK: 603 PK$PEAK: m/z int. rel.int. 1.0070 0.02 0 1.2708 0.02 0 2.5603 0.02 0 3.3550 0.01 0 4.0143 0.01 0 4.6412 0.02 0 12.9897 0.02 0 13.1997 0.01 0 14.0078 0.04 1 15.0252 0.22 3 16.0357 0.01 0 19.0211 0.01 0 22.9843 0.01 0 23.4117 0.02 0 24.0041 0.01 0 25.0127 0.07 1 26.0110 0.37 6 27.0201 3.08 47 28.0333 0.25 4 29.0314 3.55 54 30.0129 0.03 0 31.0145 0.47 7 35.9931 0.02 0 36.2598 0.02 0 37.0024 0.31 5 37.2595 0.02 0 38.0129 1.00 15 38.4119 0.01 0 39.0252 8.08 122 40.0275 1.00 15 41.0384 15.73 238 42.0269 0.36 5 43.0323 11.40 172 44.0249 0.15 2 45.0321 0.42 6 45.3744 0.01 0 48.0380 0.02 0 48.2513 0.01 0 49.0005 0.17 3 49.2977 0.02 0 50.0129 2.32 35 50.4205 0.02 0 51.0202 5.34 81 52.0278 1.83 28 53.0365 9.99 151 54.0462 0.43 6 55.0499 22.48 340 56.0554 0.38 6 57.0624 7.29 110 58.0871 0.04 1 59.0506 2.90 44 60.0581 0.02 0 60.5022 0.01 0 61.0057 0.34 5 62.0257 1.28 19 63.0286 4.15 63 64.0346 0.93 14 65.0411 8.06 122 66.0445 1.67 25 67.0529 12.40 187 68.0544 0.53 8 69.0585 15.32 232 70.0455 0.18 3 71.0446 5.63 85 71.6756 0.01 0 72.0336 0.05 1 73.0394 0.12 2 74.0192 1.08 16 75.0364 1.61 24 76.0323 1.21 18 77.0399 25.22 381 78.0456 4.84 73 79.0518 23.95 362 80.0610 3.97 60 81.0655 27.99 423 82.0427 2.23 34 82.5367 0.08 1 83.0666 7.23 109 83.6780 0.02 0 84.0592 0.39 6 85.0658 7.15 108 85.5320 0.05 1 86.0255 0.43 6 87.0371 0.89 13 88.0653 0.40 6 89.0564 2.96 45 90.0575 1.01 15 91.0674 54.23 820 92.0720 5.54 84 93.0839 35.38 535 94.0797 2.23 34 95.0797 30.54 462 96.0713 1.04 16 97.0781 4.94 75 97.5894 0.04 1 98.0543 0.32 5 99.0638 0.32 5 100.0426 0.14 2 101.1071 0.95 14 102.0636 2.79 42 103.0717 9.62 145 104.0764 4.24 64 105.0856 66.10 999 106.0900 6.55 99 107.0978 28.51 431 108.0798 2.87 43 109.1019 17.39 263 110.0819 0.96 15 110.4275 0.09 1 111.0927 3.14 47 112.0679 0.12 2 113.0606 0.78 12 114.0629 1.07 16 115.0627 29.24 442 116.0626 10.46 158 117.0655 29.71 449 118.0711 5.26 79 119.0823 62.01 937 120.0828 6.80 103 121.0873 27.76 420 122.0771 1.96 30 122.4208 0.12 2 123.0750 26.07 394 124.0524 0.46 7 125.0638 1.30 20 126.0507 1.50 23 127.0537 10.56 160 128.0540 33.10 500 129.0555 38.95 589 130.0596 15.12 229 131.0636 41.32 624 132.0729 8.75 132 133.0779 33.94 513 134.0786 3.47 52 135.0736 14.63 221 136.0565 0.90 14 137.0722 6.23 94 138.0766 4.05 61 139.0586 5.52 83 140.0624 1.49 23 141.0534 28.15 425 142.0635 25.44 384 143.0690 46.20 698 144.0756 15.05 227 145.0845 54.54 824 146.0778 5.14 78 147.0916 18.16 274 148.0742 1.86 28 149.1025 6.54 99 150.0688 1.32 20 151.0892 4.59 69 152.0755 10.84 164 153.0739 15.07 228 154.0858 7.83 118 155.0888 30.13 455 156.0997 19.28 291 157.1072 42.13 637 158.1114 8.80 133 159.1192 23.90 361 160.1195 3.35 51 161.1191 9.10 138 162.0885 0.75 11 163.1207 3.58 54 164.1128 1.80 27 165.0972 23.77 359 166.1064 8.41 127 167.1164 20.36 308 168.1242 8.04 122 169.1282 27.31 413 170.1314 10.43 158 171.1369 20.65 312 172.1359 4.50 68 173.1456 12.54 190 174.1376 1.27 19 175.1515 7.90 119 176.1122 2.46 37 177.1218 3.56 54 178.0965 12.75 193 179.1017 20.16 305 180.1133 8.92 135 181.1142 22.58 341 182.1199 9.31 141 183.1192 23.99 363 184.1234 4.97 75 185.1310 10.93 165 186.1279 1.98 30 187.1367 5.30 80 188.0932 0.90 14 189.0990 6.51 98 190.0910 2.84 43 191.1008 11.06 167 192.1083 8.09 122 193.1035 17.11 259 194.1063 8.32 126 195.1184 22.99 347 196.1224 6.45 97 197.1255 19.44 294 198.1263 2.68 41 199.1377 6.83 103 200.1251 1.47 22 201.1346 4.10 62 202.0913 5.49 83 203.1033 7.29 110 204.1101 3.00 45 205.1058 8.14 123 206.1135 6.44 97 207.1174 13.88 210 208.1233 5.49 83 209.1296 16.18 245 210.1393 3.03 46 211.1524 7.87 119 212.1529 1.37 21 213.1539 3.43 52 214.1495 0.98 15 215.1252 6.31 95 216.1261 3.18 48 217.1390 7.00 106 218.1436 3.03 46 219.1560 7.70 116 220.1572 4.01 61 221.1646 9.87 149 222.1695 3.20 48 223.1763 8.24 125 224.1864 2.17 33 225.1941 4.16 63 226.1729 1.70 26 227.1711 2.27 34 228.1581 2.14 32 229.1602 4.61 70 230.1748 2.09 32 231.1637 5.27 80 232.1689 2.68 41 233.1789 6.76 102 234.1835 2.13 32 235.1957 6.12 92 236.1908 1.37 21 237.2008 4.27 65 238.1981 0.96 15 239.1767 3.04 46 240.1834 0.93 14 241.1744 2.52 38 242.1658 1.45 22 243.1736 3.67 55 244.1817 1.74 26 245.1843 4.09 62 246.1932 1.98 30 247.1965 4.70 71 248.2001 1.38 21 249.2056 3.59 54 250.1864 1.08 16 251.2336 2.15 32 252.1989 1.39 21 253.2041 2.14 32 254.1921 1.14 17 255.1944 2.90 44 256.2000 1.09 16 257.2074 3.19 48 258.2018 1.30 20 259.2127 3.35 51 260.2239 1.17 18 261.2178 3.48 53 262.2060 0.89 13 263.2343 2.82 43 264.2335 0.72 11 265.2255 1.92 29 266.2002 0.72 11 267.2090 1.72 26 268.2063 0.72 11 269.2290 2.41 36 270.2210 1.14 17 271.2383 2.07 31 272.2175 0.90 14 273.2497 1.94 29 274.2734 0.70 11 275.2531 2.33 35 276.2494 0.75 11 277.2370 1.40 21 278.2662 0.63 10 279.2469 1.25 19 280.2456 0.54 8 281.2298 1.32 20 282.2497 0.70 11 283.2698 2.45 37 284.2680 0.79 12 285.2680 1.71 26 285.7044 0.08 1 286.2474 0.55 8 287.2701 1.22 18 288.2781 0.48 7 289.2775 1.43 22 290.2415 0.40 6 290.6393 0.05 1 291.2886 0.74 11 292.2752 0.32 5 292.6821 0.07 1 293.2518 0.94 14 293.6587 0.08 1 294.2078 0.38 6 295.2514 1.12 17 296.2701 0.52 8 297.2578 1.40 21 298.2666 0.40 6 299.2503 0.93 14 300.2136 0.28 4 301.2644 0.87 13 302.2133 0.27 4 303.2557 0.70 11 304.2213 0.32 5 305.2463 0.76 11 306.2449 0.31 5 307.2392 0.74 11 308.2427 0.38 6 309.2612 0.62 9 310.2531 0.41 6 311.2527 0.60 9 312.3001 0.22 3 313.2480 0.70 11 314.2334 0.26 4 315.2679 0.74 11 316.2403 0.24 4 317.2633 0.50 8 318.2777 0.16 2 318.6927 0.10 2 319.2729 0.60 9 320.2668 0.33 5 321.2981 0.59 9 322.3027 0.26 4 323.2704 0.55 8 324.2397 0.28 4 325.2658 0.38 6 325.6530 0.03 0 326.2533 0.21 3 327.2768 0.53 8 327.7238 0.04 1 328.2766 0.21 3 329.2885 0.51 8 330.2782 0.24 4 331.3054 0.47 7 332.2492 0.26 4 332.7328 0.05 1 333.2969 0.89 13 334.3016 0.30 5 335.2975 0.83 13 335.9214 0.06 1 336.3116 0.40 6 337.3212 0.96 15 338.3251 0.72 11 339.2964 0.35 5 340.3900 0.11 2 341.2737 0.29 4 341.8698 0.06 1 342.2887 0.13 2 342.6032 0.06 1 343.2919 0.31 5 344.3072 0.20 3 344.7411 0.02 0 345.3286 0.45 7 346.3174 0.23 3 347.3197 0.72 11 348.3237 0.74 11 349.3145 0.94 14 350.3188 0.53 8 351.3441 0.41 6 352.3129 0.07 1 353.3057 0.19 3 354.3748 0.11 2 355.3142 0.24 4 355.7697 0.03 0 356.3104 0.13 2 357.3187 0.33 5 358.2928 0.16 2 359.3308 0.34 5 360.3733 0.36 5 361.3636 0.53 8 362.3585 0.62 9 363.3446 0.55 8 364.3413 0.29 4 365.2530 0.13 2 366.0542 0.08 1 367.3129 0.21 3 368.3026 0.09 1 369.3763 0.17 3 370.3813 0.10 2 371.3491 0.28 4 372.2466 0.12 2 373.3378 0.40 6 374.3404 0.28 4 375.3521 0.74 11 376.3579 0.49 7 377.3878 0.24 4 378.3073 0.07 1 378.5555 0.03 0 379.3823 0.14 2 379.6798 0.03 0 380.3064 0.08 1 381.3443 0.17 3 382.2193 0.09 1 383.3292 0.14 2 383.8558 0.04 1 384.3959 0.11 2 385.3356 0.21 3 385.8219 0.02 0 386.4145 0.15 2 387.3694 0.22 3 388.3438 0.23 3 388.9590 0.04 1 389.3482 0.15 2 390.3723 0.07 1 390.6718 0.02 0 391.3770 0.13 2 392.2066 0.06 1 392.6799 0.03 0 393.4092 0.11 2 393.8181 0.03 0 394.3244 0.06 1 394.8023 0.03 0 395.2936 0.09 1 395.6082 0.07 1 396.3783 0.11 2 396.7949 0.06 1 397.3897 0.28 4 397.7688 0.04 1 398.3802 0.19 3 398.7294 0.05 1 399.3964 0.34 5 400.4621 0.11 2 401.3990 0.39 6 402.3539 0.41 6 403.4125 0.49 7 404.3602 0.21 3 405.3882 0.11 2 405.7548 0.04 1 406.2889 0.06 1 407.2436 0.06 1 407.8840 0.03 0 408.6263 0.06 1 409.3777 0.10 2 409.8941 0.06 1 410.4210 0.10 2 411.3162 0.13 2 412.4166 0.20 3 413.3718 0.36 5 414.3796 0.54 8 415.3905 0.86 13 416.4134 0.57 9 417.4515 0.23 3 418.3518 0.05 1 419.3167 0.06 1 419.7496 0.01 0 420.4284 0.25 4 420.8929 0.06 1 421.4769 0.06 1 422.4454 0.07 1 423.3975 0.19 3 424.4604 0.08 1 425.4591 0.07 1 426.2977 0.07 1 428.4018 2.78 42 429.4143 1.79 27 430.4195 7.78 118 431.3603 0.25 4 432.3791 0.12 2 433.2856 0.09 1 434.0139 0.08 1 434.5564 0.07 1 435.1573 0.09 1 435.6624 0.07 1 436.3698 0.08 1 437.5990 0.12 2 441.3951 0.46 7 441.8465 0.21 3 443.4032 0.69 10 444.4951 0.20 3 445.4836 0.08 1 445.8031 0.05 1 446.3356 0.16 2 446.7617 0.08 1 447.3213 0.09 1 447.8539 0.05 1 448.2560 0.05 1 448.5966 0.02 0 449.3844 0.10 2 450.0746 0.03 0 450.7409 0.07 1 451.3097 0.07 1 452.4398 0.12 2 452.7010 0.05 1 453.5416 0.13 2 454.3522 0.19 3 457.9569 0.59 9 459.9782 0.26 4 461.4359 0.19 3 461.9668 0.07 1 462.4572 0.20 3 462.8952 0.04 1 463.4127 0.11 2 463.9407 0.02 0 464.4522 0.03 0 465.4483 0.08 1 466.3755 0.07 1 467.4003 0.31 5 468.4641 0.42 6 469.0253 0.10 2 469.5146 0.15 2 470.4165 0.14 2 470.7512 0.08 1 471.4806 0.12 2 471.9579 0.12 2 472.4502 0.14 2 476.4735 14.90 225 477.3894 0.19 3 478.4586 0.13 2 478.8370 0.04 1 479.4692 0.14 2 480.4094 0.09 1 481.4247 0.12 2 482.4295 0.17 3 483.3758 0.24 4 484.4677 1.47 22 485.1367 0.09 1 485.6362 0.06 1 486.6667 0.08 1 487.4903 0.40 6 488.4309 0.29 4 489.5022 0.78 12 490.2404 0.03 0 490.6230 0.03 0 491.2487 0.02 0 491.6104 0.03 0 491.7935 0.02 0 492.3232 0.07 1 492.6068 0.02 0 493.4113 0.16 2 494.5009 0.19 3 496.1189 0.19 3 497.4234 0.19 3 498.4803 0.18 3 498.9772 0.13 2 499.4622 0.07 1 500.1288 0.10 2 500.9726 0.12 2 501.8075 0.15 2 502.5809 0.12 2 503.3062 0.12 2 503.8018 0.12 2 504.7915 0.09 1 505.6371 0.04 1 506.2274 0.07 1 506.6720 0.05 1 507.1947 0.06 1 508.3950 0.08 1 509.4976 0.06 1 510.5063 0.18 3 511.4714 0.57 9 512.5009 2.02 31 513.2892 0.06 1 513.7179 0.05 1 515.0114 0.04 1 515.4401 0.02 0 515.8358 0.04 1 516.3694 0.02 0 517.0635 0.04 1 517.4818 0.06 1 518.1624 0.01 0 518.5042 0.01 0 518.8385 0.03 0 519.4307 0.05 1 520.5732 0.09 1 520.8760 0.03 0 521.5658 0.03 0 522.4370 0.12 2 523.4252 0.11 2 524.4885 0.30 5 525.1829 0.05 1 525.5368 0.10 2 526.2372 0.08 1 526.9767 0.03 0 527.4372 0.07 1 528.5367 0.08 1 529.4938 0.08 1 530.0938 0.06 1 531.2355 0.09 1 531.9166 0.10 2 532.5768 0.23 3 533.0089 0.06 1 533.7126 0.06 1 534.5544 0.24 4 535.4923 0.75 11 536.5248 0.24 4 536.9554 0.05 1 537.4852 0.16 2 538.4833 0.36 5 539.0461 0.04 1 539.5009 0.08 1 540.3805 0.06 1 549.5344 1.42 21 550.5676 10.45 158 551.5333 2.36 36 552.5381 2.46 37 553.5512 4.52 68 568.4209 99.96 999 571.6417 5.16 78 572.9220 1.65 25 //