ACCESSION: MSBNK-Kyoto_Univ-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.; J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32 Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Lipids 2004, 39,179-183. doi:10.1007/s11745-004-1217-3 Takao Matsuno, Yasuko Tani, Takashi Maoka, Kenji Matsuo and Tadaaki Komori, Phytochemistry, 25, 2837-2840 (1986). doi:10.1016/S0031-9422(00)83753-X
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$LINK: NIKKAJI J710.162G
CH$LINK: INCHIKEY LMIFPRVTIOZTJN-SZYTUFQFSA-N

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
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  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
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  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
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  293.2708 0.42 24
  294.2571 0.16 9
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  296.2756 0.21 12
  297.2797 1.23 69
  298.2638 1.88 106
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  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
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  330.3801 0.12 7
  331.3362 0.29 16
  331.7608 0.04 2
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  335.3406 0.57 32
  336.3319 0.28 16
  337.3250 1.10 62
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  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
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  363.3510 3.75 211
  364.3610 10.63 597
  365.3239 1.26 71
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  366.7613 0.05 3
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  431.4178 1.80 101
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//