MassBank Record: CA000106



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

ACCESSION: CA000106
RECORD_TITLE: Cycloviolaxanthin; 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] CA000106.jpg

CH$NAME: Cycloviolaxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O4 CH$EXACT_MASS: 600.41786 CH$SMILES: C(C1(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)3)(C(C)(C)4)OC(C4)C3)C)C)C)2)(C)(O)CC(O2)CC(C)(C)1 CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(43-39)27-37(39,9)41)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(44-40)28-38(40,10)42/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1 CH$LINK: LIPIDBANK VCA0061
AC$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 43.0218 MS$FOCUSED_ION: PRECURSOR_M/Z 600.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=43.0218). set 999 for peak(m/z=600.3180,rel=4996).
PK$SPLASH: splash10-0udi-3931003000-125097f4ab913cde97ee PK$NUM_PEAK: 639 PK$PEAK: m/z int. rel.int. 13.0123 0.01 0 14.0358 0.04 2 15.0443 0.19 9 25.0639 0.01 0 26.0404 0.10 5 27.0441 0.91 45 28.0485 0.08 4 29.0499 0.64 32 30.0415 0.01 0 31.0282 0.08 4 37.0280 0.06 3 38.0353 0.14 7 38.4163 0.01 0 39.0442 1.32 66 40.0541 0.21 10 40.4603 0.01 0 41.0490 3.11 155 42.0460 0.28 14 42.3531 0.01 0 43.0218 19.99 999 43.4995 0.01 0 44.0148 0.07 3 45.0297 0.12 6 48.7958 0.01 0 50.0192 0.26 13 51.0207 0.58 29 52.0257 0.22 11 53.0211 1.25 62 54.0172 0.09 4 54.6105 0.01 0 55.0247 5.80 290 56.0412 0.18 9 57.0375 0.73 36 58.0108 0.20 10 58.3407 0.01 0 59.0278 0.32 16 59.9700 0.01 0 61.0136 0.05 2 62.0125 0.12 6 63.0101 0.50 25 64.0281 0.10 5 64.4231 0.01 0 65.0167 1.02 51 66.0156 0.25 12 67.0247 1.98 99 68.0189 0.30 15 69.0155 4.77 238 69.5382 0.01 0 70.0069 0.70 35 71.0070 1.87 93 71.6517 0.01 0 72.0364 0.02 1 72.5789 0.01 0 72.9984 0.04 2 73.2104 0.02 1 73.4147 0.01 0 74.0025 0.15 7 75.0165 0.21 10 76.0299 0.13 6 77.0179 3.28 164 77.5680 0.04 2 78.0193 0.69 34 79.0239 3.51 175 79.5550 0.01 0 80.0196 0.80 40 81.0222 4.20 210 82.0105 0.63 31 83.0387 7.48 374 84.0353 0.19 9 85.0157 0.95 47 86.0095 0.10 5 86.9950 1.17 58 88.0223 0.06 3 88.3639 0.01 0 89.0508 0.36 18 90.0358 0.15 7 91.0422 7.37 368 92.0333 0.76 38 93.0458 5.37 268 93.5393 0.02 1 94.0470 0.45 22 95.0420 6.26 313 96.0287 0.48 24 97.0381 2.48 124 98.0124 0.43 21 98.5356 0.01 0 99.0247 0.23 11 99.9906 0.02 1 101.0181 0.15 7 101.4403 0.01 0 102.0449 0.42 21 103.0418 1.36 68 104.0517 0.62 31 105.0496 9.77 488 105.5674 0.03 1 106.0437 0.99 49 106.4629 0.03 1 107.0550 4.78 239 108.0442 0.89 44 109.0528 3.83 191 110.0434 0.19 9 111.0456 1.98 99 112.0156 0.06 3 113.0651 2.10 105 114.0411 0.14 7 115.0443 3.96 198 116.0306 1.37 68 116.4275 0.07 3 117.0512 4.00 200 118.0220 0.88 44 119.0385 8.43 421 120.0365 1.19 59 121.0446 4.59 229 122.0183 0.66 33 123.0293 2.64 132 123.5943 0.01 0 124.0418 0.17 8 125.0369 2.61 130 126.0362 0.42 21 127.0297 1.55 77 128.0245 4.35 217 129.0263 5.08 254 130.0295 2.06 103 131.0354 5.55 277 132.0251 1.80 90 133.0364 5.19 259 134.0213 0.57 28 134.5419 0.03 1 135.0277 2.59 129 136.0252 0.65 32 137.0194 0.91 45 138.0026 0.15 7 139.0426 4.87 243 140.0147 0.26 13 141.0262 3.68 184 142.0285 3.50 175 143.0318 6.89 344 144.0407 2.69 134 145.0402 9.62 481 146.0320 1.11 55 147.0469 3.18 159 148.0215 0.48 24 148.4023 0.05 2 149.0503 1.06 53 150.0624 0.36 18 151.0621 1.04 52 152.0598 1.54 77 153.0733 2.86 143 154.0550 1.06 53 155.0659 5.25 262 156.0703 2.64 132 157.0726 7.27 363 158.0668 1.71 85 159.0739 5.86 293 160.0609 5.08 254 161.0817 2.10 105 162.0824 0.29 14 163.0989 1.21 60 164.1073 0.35 17 165.0849 3.70 185 166.0934 1.22 61 167.0952 2.81 140 168.1023 1.33 66 169.1042 4.07 203 170.1068 1.64 82 171.1134 3.91 195 172.1064 1.02 51 173.1077 2.71 135 174.0871 0.44 22 174.4872 0.07 3 175.1141 1.32 66 176.1055 0.37 18 177.1021 0.58 29 178.0919 1.78 89 179.1005 3.33 166 180.1023 1.13 56 181.0957 10.90 545 182.0912 1.33 66 183.0995 4.01 200 184.0949 1.04 52 185.0984 3.03 151 186.1057 0.79 39 187.1106 1.45 72 188.1070 0.42 21 189.0994 1.28 64 190.1061 0.48 24 191.0952 1.70 85 192.0879 1.08 54 193.0751 2.62 131 194.0965 1.45 72 195.0863 4.45 222 196.0860 1.20 60 197.0969 3.71 185 198.0762 0.93 46 199.1036 1.80 90 200.1208 0.38 19 201.0972 0.86 43 202.0971 0.93 46 203.0930 1.37 68 204.0878 0.44 22 205.0878 1.29 64 206.0991 1.00 50 207.0878 2.32 116 208.0986 2.05 102 209.1037 3.30 165 210.0924 0.74 37 211.1108 2.49 124 212.1113 0.67 33 213.1045 1.09 54 214.0936 0.29 14 215.0970 1.03 51 216.1257 0.45 22 217.1178 1.13 56 218.1304 0.53 26 219.1109 1.36 68 220.1229 0.72 36 221.1230 7.81 390 222.1437 0.74 37 223.1369 2.01 100 224.1476 0.56 28 225.1339 1.14 57 226.1113 0.35 17 227.1481 0.81 40 228.1217 0.43 21 228.5977 0.06 3 229.1548 1.01 50 230.1712 0.32 16 231.1397 0.97 48 232.1429 0.69 34 233.1456 2.93 146 234.1477 1.32 66 235.1485 1.45 72 236.1467 0.36 18 237.1406 1.05 52 238.1723 0.33 16 239.1669 0.74 37 240.1588 0.26 13 241.1355 0.55 27 242.1562 0.22 11 243.1492 0.53 26 243.5771 0.07 3 244.1488 0.34 17 245.1504 1.29 64 246.1758 2.71 135 247.1780 2.67 133 248.1259 0.37 18 249.1805 1.13 56 250.1557 0.32 16 251.1750 0.85 42 252.1712 0.29 14 253.1802 0.57 28 254.1959 0.27 13 255.1790 0.45 22 256.1687 0.18 9 257.1837 0.62 31 258.2039 0.39 19 259.1911 1.15 57 260.1930 0.43 21 261.1937 0.84 42 262.2150 0.20 10 263.2132 0.72 36 264.1630 0.25 12 265.2073 0.58 29 266.1953 0.15 7 267.1774 0.32 16 268.2148 0.17 8 269.1865 0.41 20 270.1805 0.15 7 271.1967 1.08 54 272.1786 0.55 27 273.1924 1.28 64 274.2001 0.83 41 275.2018 0.71 35 276.2085 0.32 16 277.1965 0.52 26 278.1919 0.17 8 279.2188 0.33 16 280.2271 0.12 6 281.1648 0.23 11 282.1957 0.20 10 283.2112 0.39 19 284.1890 0.36 18 285.1971 1.38 69 286.1944 6.22 311 287.2140 1.51 75 288.1960 0.24 12 289.2146 0.51 25 290.2145 0.14 7 291.2068 0.33 16 292.2846 0.16 8 292.6023 0.07 3 293.2251 0.28 14 294.2065 0.10 5 295.2140 0.38 19 296.2217 0.17 8 297.2187 1.00 50 298.1905 1.17 58 299.2148 2.63 131 300.1966 0.56 28 301.2260 0.46 23 302.2225 0.10 5 303.2350 0.28 14 304.2478 0.10 5 304.5960 0.05 2 305.2323 0.25 12 306.2059 0.16 8 307.2479 0.22 11 308.2077 0.13 6 309.1883 0.35 17 310.1723 0.40 20 311.1866 1.48 74 312.1884 1.99 99 313.2047 0.92 46 314.1912 0.20 10 315.2126 0.21 10 316.1772 0.09 4 317.2119 0.16 8 318.2261 0.09 4 319.2421 0.23 11 320.1868 0.10 5 321.2128 0.23 11 322.2278 0.12 6 323.2144 0.47 23 324.1822 0.35 17 325.2025 0.75 37 326.2342 0.28 14 327.2470 0.27 13 328.1392 0.05 2 329.2669 0.21 10 330.2453 0.07 3 331.2366 0.24 12 332.2154 0.05 2 333.2214 0.18 9 334.2276 0.12 6 335.2467 0.18 9 336.2484 0.20 10 337.2759 0.37 18 338.2493 0.25 12 339.2769 0.24 12 340.3158 0.11 5 341.2260 0.12 6 341.5952 0.04 2 342.2063 0.07 3 343.2378 0.11 5 344.1612 0.12 6 345.3141 0.18 9 345.7218 0.04 2 346.2999 0.13 6 347.2158 0.21 10 348.3023 0.12 6 349.2536 0.31 15 350.2608 0.21 10 351.2458 0.55 27 352.2613 0.33 16 353.2578 0.58 29 354.3135 0.15 7 355.3678 0.13 6 356.3584 0.04 2 357.3109 0.14 7 357.6205 0.04 2 358.2875 0.05 2 358.5588 0.02 1 359.2993 0.13 6 360.3049 0.16 8 361.2772 0.23 11 362.2463 0.11 5 363.2635 0.42 21 364.2809 0.43 21 365.2889 0.96 48 366.2724 0.49 24 367.3381 0.13 6 368.2477 0.08 4 369.2275 0.10 5 369.7622 0.02 1 370.3592 0.07 3 371.3106 0.11 5 372.2781 0.10 5 373.3272 0.20 10 374.2950 0.15 7 375.2454 0.24 12 376.2885 0.49 24 377.2855 0.58 29 378.3082 0.42 21 379.2814 2.43 121 380.2804 0.66 33 381.2831 0.08 4 381.9281 0.02 1 382.3432 0.05 2 382.6945 0.02 1 383.3204 0.07 3 383.9129 0.01 0 384.4208 0.06 3 385.3600 0.12 6 386.2769 0.11 5 387.2994 0.22 11 388.3476 0.14 7 389.2425 0.37 18 390.2254 0.20 10 391.2788 0.37 18 392.2780 0.34 17 393.2868 0.11 5 394.0464 0.04 2 394.4829 0.04 2 395.2122 0.02 1 395.8520 0.01 0 396.3798 0.04 2 397.2916 0.09 4 398.3379 0.05 2 399.3507 0.15 7 400.2564 0.32 16 401.3831 0.16 8 402.2314 0.13 6 403.3280 0.22 11 404.3254 0.11 5 405.3902 0.07 3 406.4439 0.03 1 407.4384 0.03 1 408.0647 0.03 1 408.4235 0.01 0 409.2020 0.04 2 409.8781 0.01 0 410.4116 0.03 1 411.2688 0.08 4 412.2911 0.08 4 413.2875 0.17 8 414.2922 0.12 6 415.3338 0.18 9 416.3131 0.11 5 417.3565 0.45 22 418.3152 0.36 18 419.2933 2.47 123 420.2602 0.11 5 420.7501 0.05 2 421.4674 0.05 2 421.8517 0.05 2 422.0710 0.03 1 422.4009 0.02 1 423.2769 0.06 3 424.2634 0.07 3 425.3158 0.04 2 426.2993 0.18 9 427.3150 0.09 4 428.3292 0.12 6 429.3371 0.19 9 430.2696 0.14 7 431.3260 0.64 32 432.2962 2.13 106 433.2984 0.30 15 433.9261 0.03 1 434.5217 0.01 0 435.2119 0.09 4 435.4778 0.01 0 436.2481 0.09 4 436.6645 0.02 1 437.3692 0.05 2 438.1060 0.03 1 439.3668 0.12 6 440.3232 0.21 10 441.3343 0.12 6 442.2701 0.43 21 443.3230 0.15 7 444.2654 0.13 6 445.2511 0.43 21 446.2706 0.16 8 447.0417 0.09 4 447.4041 0.07 3 448.4607 0.05 2 449.3345 0.05 2 449.6344 0.01 0 449.9006 0.01 0 450.3881 0.05 2 450.7762 0.01 0 451.2285 0.06 3 452.2437 0.04 2 453.3329 0.19 9 454.3306 0.27 13 455.2852 0.10 5 456.2992 0.14 7 457.2908 0.64 32 458.3211 0.20 10 459.3482 0.21 10 460.3545 0.07 3 461.2871 0.06 3 462.0063 0.04 2 462.4830 0.05 2 463.2761 0.08 4 464.0403 0.02 1 464.5076 0.03 1 465.3313 0.10 5 466.3244 0.05 2 467.2526 0.07 3 468.5144 0.05 2 469.4621 0.05 2 469.7972 0.02 1 470.2991 0.01 0 470.6519 0.02 1 471.2453 0.10 5 471.5131 0.07 3 472.4482 0.12 6 473.2950 0.42 21 474.2767 0.74 37 475.4558 0.06 3 476.2499 0.06 3 476.7361 0.03 1 477.3891 0.10 5 478.2315 0.05 2 479.2713 0.07 3 480.2984 0.11 5 481.2870 0.16 8 482.2661 0.03 1 482.6626 0.02 1 483.4539 0.10 5 483.9436 0.04 2 484.4492 0.03 1 485.3242 0.09 4 485.6662 0.04 2 486.2907 0.07 3 487.3120 0.14 7 488.3413 0.07 3 489.2374 0.06 3 489.4702 0.03 1 490.2347 0.07 3 491.2209 0.12 6 491.5244 0.04 2 492.2537 0.23 11 493.3460 0.25 12 494.3061 0.37 18 495.1864 0.05 2 496.3202 0.04 2 497.6417 0.05 2 498.3314 0.12 6 499.3483 0.32 16 500.3621 0.22 11 501.2958 0.27 13 501.8140 0.08 4 502.5439 0.08 4 503.2371 0.04 2 504.2832 0.17 8 505.3231 0.19 9 506.3036 1.19 59 507.3307 0.15 7 508.3274 0.67 33 509.6323 0.05 2 510.2343 0.04 2 510.4783 0.02 1 511.4880 0.04 2 512.3630 0.06 3 513.4001 0.08 4 514.2768 0.06 3 515.4442 0.10 5 516.3563 0.46 23 517.8434 0.04 2 519.3564 0.21 10 520.3378 3.35 167 521.2912 0.31 15 521.9052 0.06 3 522.5432 0.03 1 523.3384 0.05 2 523.7761 0.03 1 524.3276 0.06 3 525.3634 0.05 2 526.3254 0.44 22 527.2507 0.17 8 528.2418 0.26 13 528.9186 0.03 1 529.4670 0.05 2 530.0974 0.01 0 530.4807 0.02 1 531.2410 0.04 2 532.2162 0.04 2 532.5258 0.03 1 532.7199 0.02 1 533.2380 0.01 0 534.3386 0.02 1 534.7926 0.01 0 535.1167 0.01 0 535.6012 0.01 0 536.4869 0.02 1 537.1142 0.01 0 537.6229 0.04 2 538.1588 0.01 0 538.6755 0.02 1 539.5244 0.09 4 540.2851 0.13 6 541.3171 0.31 15 542.2961 0.36 18 543.2913 0.27 13 544.3266 0.12 6 545.1083 0.04 2 546.2562 0.12 6 546.6591 0.05 2 547.2579 0.02 1 547.5245 0.02 1 548.2646 0.02 1 548.4781 0.01 0 549.6599 0.03 1 550.2717 0.02 1 550.6796 0.01 0 551.4022 0.01 0 552.1457 0.03 1 552.5568 0.02 1 553.0129 0.01 0 553.8432 0.03 1 554.3298 0.04 2 555.3658 0.11 5 556.3890 0.31 15 557.3158 1.15 57 558.4243 0.12 6 558.7921 0.04 2 559.4315 0.04 2 559.6885 0.02 1 560.1014 0.02 1 560.4533 0.03 1 561.0895 0.04 2 561.5731 0.03 1 562.3412 0.03 1 562.8875 0.01 0 563.2731 0.01 0 564.3899 0.11 5 565.6497 0.03 1 566.1150 0.01 0 567.3408 0.18 9 567.7756 0.06 3 568.6967 0.02 1 569.4749 0.06 3 570.2708 0.04 2 570.8052 0.03 1 571.3893 0.06 3 571.6782 0.03 1 572.8819 0.17 8 573.9637 0.17 8 574.9268 0.15 7 577.4100 0.23 11 582.4192 4.46 223 583.3939 0.40 20 584.3268 0.52 26 585.3643 2.78 139 600.3180 99.97 999 604.8986 1.25 62 //