MassBank Record: CA000016



 Capsanthin-3,6-epoxide; FAB-EBEB; MS2; m/z: 600.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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).
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
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 //