ACCESSION: MSBNK-Kyoto_Univ-CA000016
RECORD_TITLE: Capsanthin-3,6-epoxide; 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: Takashi Maoka, Yasuhiro Fujiwara, Keiji Hashimoto and Naoshige Akimoto, Capsanthone 3, 6-epoxide, a new carotenoid from the Fruits of the Red Paprika Capsicum annuum L. J. Agric. Food Chem., 49, 3965-3968 (2001). doi:10.1021/jf010338s
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000016.jpg

CH$NAME: Capsanthin-3,6-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₄
CH$EXACT_MASS: 600.41786
CH$SMILES: CC(C)(C1)C(C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)C)=O)(C)CC1O
CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1
CH$LINK: LIPIDBANK VCA0048
CH$LINK: NIKKAJI J753.587B
CH$LINK: INCHIKEY TWTPPPZIWNGQCQ-YNKJSWFTSA-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$FOCUSED_ION: BASE_PEAK 109.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0711). set 999 for peak(m/z=600.3276,rel=7736).

PK$SPLASH: splash10-0udi-3930015000-6ff6944d50d85663461b
PK$NUM_PEAK: 349
PK$PEAK: m/z int. rel.int.
  27.0507 0.61 47
  29.0548 0.42 33
  38.0535 0.12 9
  39.0474 1.00 77
  40.0563 0.14 11
  41.0567 2.04 158
  42.0460 0.13 10
  43.0307 8.30 642
  50.0402 0.16 12
  51.0230 0.33 26
  52.0410 0.14 11
  53.0258 0.67 52
  55.0295 3.17 245
  56.0375 0.13 10
  57.0423 0.70 54
  59.0156 0.19 15
  63.0101 0.28 22
  65.0255 0.53 41
  66.0256 0.15 12
  67.0210 1.39 108
  68.0252 0.19 15
  69.0129 3.05 236
  70.0005 0.40 31
  71.0121 1.50 116
  75.0152 0.17 13
  76.0039 0.11 9
  77.0179 1.94 150
  78.0128 0.55 43
  79.0252 2.20 170
  80.0209 0.58 45
  81.0249 2.69 208
  82.0065 0.47 36
  83.0401 10.54 816
  84.0299 0.15 12
  85.0412 1.76 136
  87.0045 0.33 26
  89.0413 0.33 26
  91.0422 4.59 355
  92.0333 0.53 41
  93.0444 3.28 254
  94.0511 0.27 21
  95.0379 3.30 255
  96.0300 0.30 23
  97.0395 1.52 118
  98.0290 0.27 21
  99.0192 0.53 41
  102.0561 0.31 24
  103.0641 0.98 76
  104.0294 0.43 33
  105.0496 6.49 502
  106.0493 0.77 60
  107.0607 3.01 233
  108.0512 0.68 53
  109.0711 12.91 999
  110.0434 0.30 23
  111.0456 1.35 104
  113.0665 1.13 87
  115.0486 2.77 214
  116.0349 1.12 87
  117.0455 2.71 210
  118.0377 0.56 43
  119.0414 5.67 439
  120.0294 0.76 59
  121.0346 3.44 266
  122.0198 0.53 41
  123.0265 1.68 130
  125.0354 3.34 258
  126.0131 0.36 28
  127.0441 1.94 150
  128.0302 3.16 245
  129.0278 3.91 303
  130.0251 1.53 118
  131.0325 4.12 319
  132.0280 1.28 99
  133.0422 3.65 282
  134.0227 0.41 32
  135.0277 2.06 159
  136.0105 0.54 42
  137.0341 0.57 44
  138.0216 0.13 10
  139.0528 1.86 144
  140.0280 0.24 19
  141.0365 2.48 192
  142.0343 2.62 203
  143.0348 5.15 399
  144.0348 1.87 145
  145.0476 7.17 555
  146.0335 0.78 60
  147.0381 2.23 173
  148.0363 0.26 20
  149.0414 0.83 64
  150.0654 0.28 22
  151.0740 0.72 56
  152.0538 1.15 89
  153.0629 1.87 145
  154.0684 0.92 71
  155.0719 3.58 277
  156.0718 2.03 157
  157.0741 4.92 381
  158.0653 1.31 101
  159.0679 6.73 521
  160.0654 3.21 248
  161.0742 1.79 139
  162.0614 0.29 22
  163.1079 0.70 54
  164.1013 0.22 17
  165.0879 3.10 240
  166.1055 1.06 82
  167.1012 1.89 146
  168.1023 0.95 74
  169.1072 3.01 233
  170.1143 1.11 86
  171.1194 2.57 199
  172.1079 0.88 68
  173.1047 1.94 150
  174.1082 0.33 26
  175.1156 0.82 63
  176.1327 0.22 17
  177.1006 0.48 37
  178.1086 1.27 98
  179.0945 2.49 193
  180.1023 1.10 85
  181.0972 4.80 371
  182.1094 1.04 80
  183.0965 3.31 256
  184.0903 0.90 70
  185.1030 2.05 159
  186.0890 0.45 35
  187.0862 0.94 73
  188.0932 0.28 22
  189.0887 0.87 67
  190.1092 0.37 29
  191.0738 1.14 88
  192.0894 0.90 70
  193.0873 1.76 136
  194.0980 1.11 86
  195.0955 2.95 228
  196.0997 0.94 73
  197.1030 3.16 245
  198.0900 0.68 53
  199.1005 1.43 111
  200.1024 0.35 27
  201.0926 0.61 47
  202.0879 0.59 46
  203.0884 0.93 72
  204.1047 0.42 33
  205.0955 1.07 83
  206.0945 0.81 63
  207.0862 1.77 137
  208.1093 1.20 93
  209.1021 2.35 182
  210.0985 0.81 63
  211.1062 1.61 125
  212.0943 0.41 32
  213.0984 0.74 57
  214.1199 0.22 17
  215.0924 0.82 63
  216.1165 0.39 30
  217.1023 0.71 55
  218.1056 0.39 30
  219.1233 0.96 74
  220.1353 0.60 46
  221.1292 6.05 468
  222.1173 0.60 46
  223.1260 1.56 121
  224.1289 0.40 31
  225.1416 0.95 74
  226.1128 0.34 26
  227.1528 0.69 53
  228.1855 0.32 25
  229.1532 0.79 61
  230.1463 0.20 15
  231.1460 0.76 59
  232.1445 0.62 48
  233.1534 1.96 152
  234.1617 0.67 52
  235.1532 1.22 94
  236.1405 0.34 26
  237.0954 0.86 67
  238.1520 0.27 21
  239.1435 0.60 46
  240.1307 0.15 12
  241.1729 0.40 31
  242.1437 0.21 16
  243.1445 0.45 35
  244.1442 0.30 23
  245.1582 1.07 83
  246.1570 2.16 167
  247.1874 1.53 118
  248.1588 0.34 26
  249.1837 0.76 59
  250.1776 0.25 19
  251.2016 0.70 54
  252.1712 0.25 19
  253.1740 0.37 29
  255.1853 0.34 26
  256.1420 0.15 12
  257.1806 0.44 34
  258.1741 0.28 22
  259.1754 0.57 44
  260.1852 0.35 27
  261.1874 0.70 54
  262.1491 0.25 19
  263.2054 0.69 53
  264.2022 0.18 14
  265.2136 0.45 35
  266.1451 0.13 10
  267.1743 0.26 20
  268.2085 0.16 12
  269.1880 0.27 21
  270.2245 0.16 12
  271.1920 0.80 62
  272.1960 0.42 33
  273.2081 1.16 90
  274.1843 0.49 38
  275.1829 0.61 47
  276.2211 0.26 20
  277.2407 0.44 34
  279.2046 0.22 17
  280.2240 0.14 11
  281.1695 0.15 12
  283.2127 0.30 23
  284.2253 0.29 22
  285.1892 1.24 96
  286.1912 4.76 368
  287.2124 0.92 71
  288.2529 0.12 9
  289.2036 0.43 33
  290.2572 0.14 11
  291.2036 0.30 23
  293.1793 0.13 10
  295.2172 0.30 23
  296.1507 0.14 11
  297.2234 0.48 37
  298.2221 0.74 57
  299.2116 1.72 133
  300.2250 0.41 32
  301.2086 0.35 27
  303.2081 0.23 18
  305.2386 0.29 22
  307.2558 0.19 15
  309.2516 0.33 26
  310.1533 0.28 22
  311.1929 1.05 81
  312.1646 0.71 55
  313.2396 0.42 33
  315.2444 0.17 13
  317.2341 0.22 17
  319.2246 0.20 15
  321.7496 0.14 11
  323.1985 0.25 19
  324.2139 0.23 18
  325.1771 0.45 35
  326.2517 0.16 12
  327.1691 0.15 12
  329.3178 0.16 12
  331.2637 0.13 10
  333.2851 0.13 10
  335.2674 0.12 9
  337.2679 0.28 22
  338.2858 0.16 12
  339.2737 0.20 15
  345.2854 0.12 9
  347.2206 0.16 12
  349.3046 0.33 26
  351.2379 0.40 31
  352.2868 0.30 23
  353.2515 0.58 45
  354.2498 0.16 12
  355.3535 0.11 9
  362.6152 0.33 26
  364.2506 0.35 27
  365.2665 0.85 66
  366.2867 0.28 22
  367.3078 0.16 12
  371.3505 0.14 11
  375.3604 0.17 13
  376.2678 0.19 15
  377.2807 0.43 33
  378.2842 0.34 26
  379.2878 0.91 70
  380.2884 1.41 109
  387.3090 0.14 11
  388.2917 0.11 9
  389.2776 0.33 26
  390.2734 0.38 29
  391.2740 0.58 45
  392.2556 0.48 37
  393.2484 0.12 9
  399.4099 0.11 9
  401.3351 0.12 9
  403.3776 0.13 10
  415.2762 0.16 12
  417.3261 0.39 30
  418.3073 0.31 24
  419.3189 0.45 35
  429.3611 0.20 15
  430.2792 0.38 29
  431.2940 0.61 47
  432.2930 1.15 89
  433.2696 0.50 39
  442.3566 0.18 14
  443.2797 0.15 12
  444.2910 0.32 25
  445.2800 2.01 156
  446.3877 0.19 15
  447.2117 0.16 12
  454.2793 0.30 23
  456.3666 0.13 10
  457.2523 0.25 19
  458.2938 0.15 12
  472.3118 0.24 19
  473.2966 2.62 203
  474.2911 0.50 39
  478.8781 0.12 9
  480.2759 0.13 10
  485.3419 0.11 9
  487.4436 0.14 11
  493.3219 0.25 19
  494.3173 0.42 33
  499.3339 0.17 13
  500.2947 0.21 16
  501.3952 0.18 14
  505.3198 0.17 13
  506.3485 0.81 63
  507.2649 0.23 18
  508.3290 0.57 44
  514.3458 0.37 29
  515.3510 0.24 19
  516.3579 0.33 26
  519.2969 0.21 16
  520.3394 2.51 194
  526.3511 0.18 14
  527.4432 0.14 11
  539.4057 0.19 15
  541.3203 0.17 13
  542.3619 0.36 28
  543.3105 0.36 28
  546.3525 0.11 9
  556.3761 0.30 23
  557.3511 1.59 123
  571.3701 0.31 24
  577.6267 0.41 32
  582.4031 10.31 798
  583.3633 0.55 43
  584.3172 0.64 50
  585.3787 3.21 248
  600.3276 99.97 999
  603.5496 3.19 247
//