MassBank Record: CA000049



 Cucurbitaxanthin A; FAB-EBEB; MS2; m/z: 584.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000049
RECORD_TITLE: Cucurbitaxanthin A; FAB-EBEB; MS2; m/z: 584.42; [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.  Takao Matsuno, Yasuko Tani, Takashi Maoka, Kenji Matsuo and  Tadaaki Komori, Isolation and structural elucidation of cucurubitaxanthin A and B from pumpkin Cucurbita maxima, Phytochemistry, 25, 2837-2840 (1986).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000049.jpg

CH$NAME: Cucurbitaxanthin A CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: C(=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)2)OC(C2)C1)C)C CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1 CH$LINK: CAS 103955-77-7 CH$LINK: LIPIDBANK VCA0062 CH$LINK: NIKKAJI J710.162G
AC$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 105.0967 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0967). set 999 for peak(m/z=584.4693,rel=5617).
PK$SPLASH: splash10-001i-2931030000-6d928ff964573c4717de PK$NUM_PEAK: 657 PK$PEAK: m/z int. rel.int. 1.5185 0.01 1 11.9840 0.01 1 14.0322 0.05 3 15.0408 0.12 7 24.8089 0.01 1 25.0165 0.01 1 26.0355 0.12 7 27.0395 0.75 42 28.0499 0.07 4 29.0487 0.88 49 30.0669 0.01 1 31.0343 0.10 6 36.0281 0.01 1 37.0218 0.07 4 38.0299 0.12 7 39.0428 1.46 82 40.0492 0.26 15 41.0567 3.54 199 42.0533 0.21 12 42.4174 0.01 1 43.0344 14.02 788 44.0438 0.05 3 45.0437 0.14 8 49.0034 0.03 2 49.2155 0.01 1 50.0328 0.28 16 51.0370 0.78 44 51.3591 0.01 1 52.0483 0.30 17 53.0430 1.65 93 54.0360 0.08 4 55.0497 6.99 393 56.0532 0.20 11 57.0642 2.27 128 58.0259 0.21 12 58.6545 0.01 1 59.0478 0.41 23 60.0906 0.01 1 60.4731 0.01 1 61.0217 0.05 3 61.3960 0.01 1 62.0585 0.14 8 63.0488 0.65 37 63.4533 0.01 1 64.0333 0.16 9 64.2866 0.02 1 65.0518 1.44 81 65.7468 0.01 1 66.0531 0.27 15 66.5427 0.02 1 67.0572 3.21 180 67.7224 0.01 1 68.0550 0.41 23 69.0566 6.14 345 70.0428 0.61 34 70.4367 0.01 1 71.0440 2.11 119 72.0627 0.02 1 73.0504 0.03 2 74.0465 0.18 10 75.0756 0.26 15 75.3418 0.04 2 76.0355 0.17 10 76.3193 0.04 2 77.0568 4.81 270 77.6018 0.06 3 78.0695 1.02 57 79.0684 5.73 322 80.0558 0.92 52 80.5059 0.02 1 81.0697 6.99 393 81.7016 0.01 1 82.0562 0.50 28 82.5709 0.03 2 83.0771 8.48 476 84.0690 0.14 8 85.0635 2.74 154 86.0180 0.09 5 87.0457 0.61 34 88.0720 0.07 4 89.0982 0.67 38 89.6708 0.04 2 90.1014 0.25 14 91.0854 12.30 691 92.0906 1.36 76 93.0872 10.54 592 94.1011 0.61 34 95.0918 8.56 481 96.0885 0.61 34 97.0860 2.84 160 97.6655 0.02 1 98.0787 0.57 32 99.0734 0.20 11 100.0619 0.05 3 101.0964 0.22 12 102.0874 0.64 36 103.0983 2.18 122 103.5671 0.04 2 104.0931 0.89 50 105.0967 17.78 999 106.1008 2.01 113 106.5652 0.04 2 107.1066 9.05 508 108.0958 1.03 58 109.1058 6.01 338 110.0938 0.26 15 111.0961 2.30 129 112.0817 0.05 3 113.1069 2.46 138 114.1309 0.20 11 115.0975 5.94 334 116.0880 2.22 125 117.0956 6.53 367 118.0821 1.58 89 119.0899 17.45 980 120.0920 2.29 129 121.0971 8.45 475 122.0751 0.76 43 122.4550 0.07 4 123.0886 2.74 154 123.5816 0.05 3 124.1064 0.17 10 124.4588 0.03 2 125.0899 2.59 146 126.0775 0.49 28 127.0965 2.49 140 128.0810 6.76 380 129.0811 9.23 519 130.0781 3.58 201 131.0822 11.69 657 132.0903 2.86 161 133.0881 10.48 589 134.0828 1.17 66 135.0888 4.71 265 136.0786 0.49 28 136.4454 0.05 3 137.0806 1.47 83 138.0794 0.20 11 139.0982 4.90 275 140.1109 0.40 22 141.0795 6.06 340 142.0797 6.29 353 143.0854 13.26 745 144.0980 4.42 248 145.0984 16.72 939 146.0940 1.72 97 147.1053 5.65 317 148.1293 0.61 34 149.1161 2.49 140 150.1303 0.36 20 151.1249 1.10 62 152.1013 2.15 121 152.4564 0.17 10 153.1184 3.78 212 154.1172 1.83 103 155.1214 8.65 486 156.1205 4.91 276 157.1264 12.85 722 158.1362 2.87 161 159.1350 10.14 570 160.1242 7.39 415 161.1499 3.03 170 162.1394 0.57 32 163.1489 1.47 83 164.1459 0.41 23 165.1467 5.28 297 166.1527 1.86 105 167.1505 4.85 273 168.1655 2.30 129 169.1658 7.88 443 170.1594 3.20 180 171.1731 7.59 426 172.1652 1.58 89 172.5578 0.17 10 173.1774 5.07 285 174.1679 0.89 50 175.1771 3.33 187 176.1570 0.64 36 177.1601 1.29 72 178.1459 2.48 139 179.1518 5.58 314 180.1509 2.11 119 181.1492 12.64 710 182.1541 2.71 152 183.1552 7.32 411 184.1644 1.91 107 185.1578 5.26 296 186.1607 1.09 61 187.1583 2.22 125 188.1776 0.42 24 189.1553 2.06 116 190.1532 0.71 40 191.1411 2.43 137 192.1401 1.89 106 193.1352 4.47 251 194.1369 2.60 146 195.1438 8.23 462 196.1496 2.29 129 197.1576 7.98 448 198.1555 1.39 78 199.1600 2.73 153 200.1651 0.50 28 201.1677 1.52 85 202.1282 1.38 78 203.1501 2.06 116 204.1466 0.84 47 204.5788 0.11 6 205.1451 2.35 132 206.1442 1.74 98 207.1499 4.56 256 208.1621 2.74 154 209.1551 6.09 342 210.1699 1.21 68 211.1714 3.39 190 212.1765 0.63 35 213.1759 1.49 84 214.1453 0.37 21 215.1609 1.81 102 216.1618 0.74 42 216.5154 0.11 6 217.1753 2.06 116 218.1694 0.85 48 219.1792 2.55 143 220.1819 1.32 74 221.1850 8.67 487 222.1962 1.04 58 223.1878 3.95 222 224.2060 0.82 46 225.2077 1.79 101 226.1745 0.71 40 226.5312 0.09 5 227.1940 1.09 61 228.1954 0.55 31 229.2096 1.46 82 230.1749 0.69 39 231.2057 1.74 98 232.1898 0.95 53 233.1990 3.75 211 234.2209 1.26 71 235.2169 2.70 152 236.2026 0.57 32 237.2195 1.75 98 238.2229 0.58 33 239.2174 1.23 69 240.1999 0.34 19 241.2136 1.16 65 241.6689 0.10 6 242.2247 0.43 24 243.2082 1.17 66 244.2138 0.47 26 245.2135 1.88 106 246.2213 3.48 196 247.2310 3.98 224 248.2179 0.64 36 249.2314 1.77 99 250.2298 0.48 27 251.2393 1.14 64 252.2615 0.43 24 252.6318 0.08 4 253.2500 0.91 51 254.2265 0.41 23 254.6528 0.11 6 255.2389 1.10 62 255.6374 0.21 12 256.2190 0.44 25 256.6053 0.11 6 257.2373 1.17 66 258.2336 0.48 27 259.2410 1.91 107 260.2611 0.65 37 261.2505 1.51 85 262.2759 0.38 21 263.2489 1.39 78 263.6974 0.20 11 264.2159 0.43 24 265.2329 0.83 47 266.2937 0.28 16 267.2476 0.76 43 267.7091 0.10 6 268.2313 0.34 19 269.2557 0.91 51 270.2477 0.40 22 271.2603 1.70 96 272.2606 0.93 52 273.2550 1.54 87 274.2638 0.54 30 275.2754 0.96 54 276.3007 0.37 21 277.2874 0.81 46 278.2712 0.32 18 279.2849 0.75 42 280.2630 0.21 12 281.2710 0.50 28 282.2527 0.35 20 282.6720 0.05 3 283.2862 0.99 56 284.2575 0.57 32 285.2634 2.24 126 286.2523 16.07 903 287.2619 1.06 60 288.2170 0.22 12 289.2707 0.59 33 290.3262 0.22 12 290.7823 0.05 3 291.2912 0.44 25 291.7747 0.16 9 292.2474 0.51 29 293.2708 0.42 24 294.2571 0.16 9 295.3060 0.54 30 296.2756 0.21 12 297.2797 1.23 69 298.2638 1.88 106 299.2590 3.00 169 300.2481 0.39 22 301.2625 0.53 30 302.2897 0.16 9 303.2952 0.39 22 304.2414 0.22 12 305.3130 0.32 18 306.2691 0.17 10 306.5774 0.07 4 307.3146 0.57 32 308.2898 0.24 13 309.2543 0.62 35 310.2613 0.39 22 311.2654 1.79 101 312.2555 2.49 140 313.2647 0.61 34 314.2991 0.14 8 315.2946 0.27 15 316.2918 0.12 7 317.2406 0.19 11 318.2524 0.14 8 319.3192 0.33 19 320.3235 0.15 8 321.2888 0.37 21 322.2856 0.35 20 323.3109 0.55 31 324.2845 0.28 16 324.6772 0.05 3 325.2929 1.03 58 326.2339 0.27 15 327.2930 0.31 17 327.7817 0.03 2 328.2705 0.07 4 329.3362 0.24 13 330.3801 0.12 7 331.3362 0.29 16 331.7608 0.04 2 332.3254 0.14 8 333.3085 0.29 16 333.7459 0.04 2 334.3076 0.15 8 335.3406 0.57 32 336.3319 0.28 16 337.3250 1.10 62 338.3513 0.61 34 339.2708 0.26 15 340.3681 0.14 8 340.6967 0.07 4 341.3336 0.24 13 342.2898 0.12 7 343.3326 0.17 10 344.2749 0.08 4 345.3401 0.31 17 346.3520 0.18 10 347.3735 0.34 19 348.3369 0.21 12 349.3509 0.80 45 350.2925 0.41 23 351.3351 0.60 34 352.3291 0.56 31 353.3342 0.17 10 354.4277 0.08 4 355.3496 0.15 8 355.6995 0.03 2 356.3883 0.10 6 357.3673 0.20 11 358.5403 0.07 4 359.3918 0.15 8 360.3602 0.15 8 361.3554 0.53 30 362.3381 0.60 34 363.3510 3.75 211 364.3610 10.63 597 365.3239 1.26 71 366.3199 0.18 10 366.7613 0.05 3 367.3839 0.16 9 367.9972 0.03 2 368.4307 0.06 3 369.4304 0.12 7 370.3151 0.05 3 371.3575 0.17 10 372.3781 0.23 13 373.3357 0.33 19 373.8564 0.02 1 374.2887 0.08 4 375.3523 0.41 23 376.3845 0.49 28 377.3383 0.49 28 378.3489 0.79 44 379.3690 0.33 19 380.3751 0.09 5 381.4113 0.20 11 381.9428 0.03 2 382.4823 0.07 4 382.8388 0.01 1 383.4225 0.17 10 384.3391 0.11 6 385.3932 0.37 21 385.8414 0.04 2 386.4332 0.06 3 387.4196 0.18 10 387.7621 0.08 4 388.3478 0.18 10 389.3440 0.27 15 390.3323 0.14 8 391.3303 0.67 38 392.3174 0.18 10 393.4435 0.13 7 394.2950 0.04 2 395.3471 0.15 8 395.6189 0.05 3 396.4263 0.04 2 397.4140 0.19 11 398.3733 0.31 17 399.3580 0.23 13 400.3301 0.11 6 400.6795 0.04 2 401.4321 0.60 34 402.4124 0.83 47 403.4007 0.79 44 404.3875 0.20 11 405.4220 0.14 8 406.4597 0.04 2 406.8789 0.01 1 407.3646 0.13 7 408.3914 0.06 3 409.3856 0.09 5 409.7584 0.05 3 410.4645 0.07 4 411.4645 0.20 11 411.9022 0.05 3 412.4551 0.31 17 413.4901 0.29 16 414.4778 0.19 11 415.4167 1.21 68 416.3887 3.03 170 417.3941 1.15 65 418.3411 0.24 13 419.3262 0.19 11 420.4267 0.10 6 421.3882 0.05 3 422.2233 0.03 2 422.8449 0.02 1 423.4524 0.21 12 424.0646 0.04 2 424.4980 0.04 2 424.8461 0.03 2 425.4236 0.32 18 426.4732 0.20 11 426.7971 0.08 4 427.5099 0.18 10 428.3793 0.69 39 429.3736 0.63 35 430.4296 0.70 39 431.4178 1.80 101 432.3649 0.15 8 432.7413 0.05 3 433.3485 0.06 3 433.8214 0.02 1 434.4334 0.04 2 435.4188 0.12 7 436.3774 0.07 4 437.3788 0.15 8 438.3929 1.66 93 439.3897 0.16 9 440.3407 0.20 11 441.3836 0.48 27 442.4013 0.47 26 443.4333 0.32 18 443.9825 0.09 5 444.4068 0.19 11 444.9340 0.03 2 445.4295 0.15 8 446.5552 0.05 3 447.0033 0.05 3 447.5844 0.04 2 448.5266 0.04 2 449.4198 0.19 11 450.4017 0.10 6 451.3996 0.17 10 451.8764 0.03 2 452.3992 0.11 6 453.4305 0.11 6 453.7759 0.04 2 454.5015 0.09 5 455.4506 0.12 7 456.3570 0.26 15 456.7722 0.12 7 457.4140 0.40 22 458.4030 2.17 122 459.5173 0.08 4 460.3193 0.15 8 461.6291 0.09 5 462.4062 0.13 7 463.3448 0.19 11 464.3942 0.73 41 465.3947 0.19 11 465.8554 0.03 2 466.5536 0.13 7 466.9462 0.04 2 467.4782 0.17 10 467.9073 0.13 7 468.4932 0.13 7 469.5193 0.18 10 470.4125 0.19 11 471.3770 0.35 20 472.5206 0.14 8 473.4171 0.16 9 474.4247 0.27 15 475.4291 0.14 8 476.4003 0.34 19 477.4635 0.41 23 478.3826 0.36 20 478.7360 0.06 3 479.1528 0.08 4 479.5712 0.04 2 480.2733 0.05 3 480.6299 0.02 1 481.3795 0.10 6 482.5002 0.10 6 483.4498 0.25 14 484.4739 0.62 35 485.4790 0.31 17 486.5002 0.25 14 487.5609 0.20 11 488.3808 0.18 10 489.4261 0.50 28 490.4551 3.99 224 491.5316 0.35 20 492.4578 4.51 253 493.5930 0.15 8 494.4338 0.07 4 495.5866 0.08 4 496.4164 0.12 7 497.4855 0.16 9 497.8466 0.05 3 498.4421 0.09 5 498.7985 0.05 3 499.4400 0.29 16 500.4760 0.83 47 500.9005 0.10 6 501.5485 0.10 6 502.4024 0.22 12 502.7716 0.10 6 503.4544 0.87 49 504.4622 12.21 686 505.4700 0.47 26 505.8915 0.11 6 506.6347 0.05 3 506.8217 0.03 2 507.7299 0.07 4 508.4605 0.06 3 509.4828 0.13 7 510.4719 0.63 35 511.4278 0.17 10 511.7575 0.07 4 512.4551 0.41 23 513.5458 0.07 4 513.8693 0.05 3 514.3544 0.07 4 515.5005 0.09 5 516.3106 0.07 4 517.1193 0.03 2 517.4421 0.04 2 518.5927 0.04 2 519.1545 0.03 2 519.7891 0.01 1 520.1215 0.01 1 520.4064 0.01 1 521.2390 0.02 1 521.6537 0.02 1 522.0289 0.02 1 522.6684 0.04 2 523.4821 0.08 4 524.5665 0.10 6 525.4373 0.28 16 526.4601 0.88 49 527.4894 0.54 30 528.4443 0.24 13 529.4435 0.03 2 530.4492 0.69 39 531.2205 0.04 2 531.7273 0.04 2 532.2120 0.04 2 532.5335 0.02 1 532.9628 0.01 1 533.4966 0.03 2 533.8419 0.02 1 534.5547 0.03 2 535.1124 0.03 2 535.6098 0.04 2 535.9979 0.02 1 536.5096 0.01 1 536.7821 0.02 1 537.2336 0.05 3 537.4206 0.03 2 538.0369 0.03 2 538.7310 0.04 2 539.4725 0.11 6 540.4708 0.78 44 541.4549 1.76 99 542.4533 0.20 11 542.8431 0.10 6 543.6340 0.09 5 544.0857 0.03 2 544.6658 0.08 4 544.9638 0.02 1 545.9323 0.06 3 546.2002 0.04 2 546.4015 0.02 1 546.9563 0.02 1 547.5032 0.03 2 547.8298 0.03 2 548.1896 0.04 2 548.5812 0.04 2 549.1107 0.04 2 549.3422 0.05 3 549.5562 0.02 1 550.3775 0.09 5 550.8325 0.03 2 551.5540 0.33 19 552.2183 0.03 2 552.5434 0.08 4 552.8494 0.03 2 553.6359 0.12 7 554.5034 0.16 9 555.5437 0.12 7 556.0004 0.03 2 556.4984 0.06 3 557.0186 0.14 8 557.7768 0.11 6 558.6381 0.13 7 562.1978 0.45 25 566.6329 10.40 584 567.5628 1.06 60 568.4976 1.42 80 569.5860 9.32 524 570.2388 0.32 18 584.4693 99.97 999 588.4694 3.60 202 589.3176 1.73 97 590.4539 0.85 48 591.6298 0.64 36 //