MassBank Record: CA000008



 8'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 448.30; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000008
RECORD_TITLE: 8'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 448.30; [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, Isolation of a Series of Apocarotenoids from the Fruits of the Red Paprika Capsicum annuum L. J. Agric. Food Chem., 49, 1601-1606 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000008.jpg

CH$NAME: 8'-Apocapsorbinal CH$COMPOUND_CLASS: N/A CH$FORMULA: C30H40O3 CH$EXACT_MASS: 448.29775 CH$SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C=CC(C(C)(C1)C(C)(C)CC1O)=O)C CH$IUPAC: InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1
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$FOCUSED_ION: BASE_PEAK 109.1076 MS$FOCUSED_ION: PRECURSOR_M/Z 448.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.1076). set 999 for peak(m/z=448.4408,rel=8691).
PK$SPLASH: splash10-0002-3920600000-9df3c4ac34a5eddb6eae PK$NUM_PEAK: 666 PK$PEAK: m/z int. rel.int. 0.5288 0.01 1 5.4102 0.01 1 12.9968 0.01 1 14.0105 0.01 1 15.0088 0.04 3 20.6106 0.01 1 22.9789 0.20 17 24.9967 0.01 1 26.0018 0.08 7 27.0102 0.54 47 28.0244 0.10 9 29.0209 0.61 53 30.0397 0.01 1 31.0005 0.09 8 37.0035 0.09 8 38.0047 0.16 14 39.0138 1.69 147 39.6608 0.02 2 40.0176 0.18 16 41.0315 3.21 279 42.0270 0.11 10 43.0219 3.27 284 44.0298 0.09 8 45.0227 0.15 13 45.9671 0.01 1 48.3689 0.05 4 49.0155 0.03 3 49.5886 0.01 1 50.0104 0.40 35 51.0163 1.05 91 52.0186 0.37 32 53.0356 1.86 162 54.0428 0.13 11 55.0478 3.79 330 56.0475 0.09 8 57.0645 1.07 93 58.0480 0.05 4 59.0641 0.17 15 60.0442 0.01 1 60.9918 0.05 4 61.2310 0.01 1 62.0289 0.27 23 63.0201 0.71 62 63.7193 0.01 1 64.0272 0.15 13 64.6614 0.04 3 65.0317 1.40 122 66.0417 0.32 28 66.7132 0.01 1 67.0480 2.11 183 68.0285 0.18 16 69.0433 2.39 208 70.0384 0.10 9 70.5016 0.02 2 71.0459 1.17 102 71.5680 0.01 1 72.0825 0.04 3 73.0404 0.06 5 73.3207 0.02 2 74.0177 0.21 18 75.0156 0.28 24 75.3376 0.01 1 76.0553 0.21 18 76.5360 0.01 1 77.0321 3.77 328 77.4407 0.05 4 78.0369 0.87 76 78.3284 0.03 3 79.0485 2.60 226 79.4571 0.01 1 79.5830 0.01 1 80.0477 0.47 41 81.0631 1.61 140 81.5874 0.01 1 82.0456 0.49 43 83.0842 10.36 901 83.5311 0.01 1 84.0582 0.12 10 85.1004 1.70 148 86.0831 0.05 4 87.0309 0.12 10 87.7175 0.01 1 88.0492 0.13 11 88.2472 0.02 2 89.0562 0.57 50 89.4092 0.02 2 89.6021 0.01 1 90.0613 0.24 21 91.0641 7.42 645 91.5804 0.04 3 92.0753 0.94 82 92.4610 0.02 2 93.0829 2.19 190 93.7078 0.01 1 94.0760 0.24 21 94.5930 0.04 3 95.0697 2.88 250 95.5115 0.01 1 96.0651 0.18 16 97.0811 0.66 57 98.0523 0.15 13 98.6294 0.03 3 99.0728 0.40 35 100.0195 0.06 5 101.0213 0.15 13 101.3046 0.02 2 102.0660 0.64 56 102.6134 0.01 1 103.0655 1.62 141 103.6406 0.03 3 104.0689 0.83 72 105.0860 5.64 490 106.0755 0.71 62 106.6431 0.02 2 107.0844 1.89 164 107.4801 0.02 2 108.0644 0.54 47 108.2608 0.08 7 109.1076 11.49 999 110.0791 0.25 22 111.0666 0.35 30 112.0519 0.08 7 113.0544 0.25 22 113.3504 0.04 3 113.5945 0.02 2 114.0502 0.14 12 114.5502 0.07 6 115.0631 4.64 403 116.0704 1.72 150 116.4050 0.04 3 117.0745 3.95 343 117.5446 0.01 1 118.0855 0.67 58 119.0863 4.40 383 119.6805 0.02 2 120.0916 0.56 49 121.0730 2.26 196 122.0807 0.66 57 123.0711 0.92 80 124.0672 0.27 23 125.0953 2.96 257 126.0591 0.40 35 127.0849 3.00 261 128.0670 5.05 439 129.0673 4.69 408 130.0778 1.84 160 131.0778 3.36 292 132.0822 0.93 81 133.0968 1.75 152 133.5415 0.03 3 134.0835 0.35 30 134.5286 0.02 2 135.0873 2.07 180 135.4854 0.01 1 136.0711 0.43 37 136.5726 0.01 1 137.0871 0.37 32 137.4998 0.02 2 137.7340 0.04 3 138.0541 0.26 23 138.4579 0.02 2 139.0846 1.07 93 140.0800 0.81 70 140.6414 0.10 9 141.0937 4.11 357 142.0989 3.20 278 143.1084 4.81 418 144.1188 1.90 165 145.1136 5.19 451 145.6738 0.03 3 146.1186 0.71 62 146.6184 0.07 6 147.1161 2.42 210 147.6432 0.02 2 148.1109 0.40 35 149.1299 0.93 81 149.6882 0.02 2 150.1015 0.24 21 151.1114 0.49 43 152.0974 1.61 140 153.1123 2.02 176 154.1185 1.39 121 155.1347 3.33 290 156.1458 2.10 183 157.1463 3.01 262 158.1345 1.32 115 158.5349 0.02 2 159.1328 7.05 613 160.1223 0.53 46 160.6255 0.22 19 161.1359 1.39 121 161.6583 0.03 3 162.1914 0.14 12 162.7247 0.01 1 163.1369 0.34 30 164.0994 0.26 23 165.1085 3.32 289 166.1181 1.13 98 167.1237 2.26 196 167.5830 0.05 4 168.1346 1.04 90 169.1236 2.51 218 170.1404 0.87 76 171.1376 2.08 181 172.1212 0.74 64 172.6706 0.05 4 173.1491 1.42 123 173.6988 0.02 2 174.1089 0.19 17 175.0715 0.33 29 175.5198 0.02 2 175.7428 0.03 3 176.0880 0.39 34 177.1241 0.38 33 177.5313 0.08 7 178.1108 1.68 146 179.1182 2.42 210 180.1250 1.09 95 180.4852 0.06 5 181.1298 2.33 203 181.5200 0.05 4 182.1423 0.97 84 182.4363 0.09 8 183.1339 2.08 181 184.1343 0.79 69 185.1447 1.86 162 185.6215 0.04 3 186.1210 0.45 39 187.1299 0.67 58 187.6286 0.03 3 188.1561 0.19 17 188.6502 0.03 3 189.1265 0.80 70 190.1249 0.48 42 191.1214 1.26 110 192.1373 0.91 79 192.5343 0.04 3 193.1299 1.73 150 193.6885 0.02 2 194.1420 0.79 69 194.6805 0.06 5 195.1509 2.59 225 195.6753 0.03 3 196.1483 0.71 62 197.1676 1.69 147 198.1539 0.68 59 198.6010 0.03 3 199.1729 1.31 114 199.8145 0.06 5 200.1839 0.36 31 201.1641 0.52 45 201.6262 0.05 4 202.1687 0.67 58 203.1545 0.76 66 203.7142 0.05 4 204.1839 0.42 37 205.1512 0.72 63 206.1778 0.65 57 207.1832 1.42 123 207.6234 0.02 2 208.1768 0.62 54 209.1901 1.94 169 210.1977 0.69 60 210.5445 0.03 3 211.1934 1.42 123 211.7498 0.05 4 212.2017 0.57 50 212.6128 0.02 2 213.1850 0.88 77 214.1867 0.44 38 215.1756 0.82 71 216.1563 0.35 30 216.5114 0.03 3 217.1723 0.61 53 218.1898 0.36 31 218.5030 0.06 5 219.1824 0.86 75 220.1837 0.40 35 220.6284 0.03 3 221.2119 1.55 135 221.6784 0.04 3 222.1897 0.54 47 222.7288 0.02 2 223.1944 0.99 86 223.8507 0.02 2 224.2054 0.29 25 224.7195 0.01 1 225.2132 0.73 63 225.6067 0.03 3 226.1886 0.33 29 226.6366 0.03 3 227.2114 0.52 45 228.1681 0.33 29 229.1481 0.58 50 229.6678 0.02 2 230.1670 0.35 30 230.6578 0.08 7 231.2067 0.53 46 232.1585 0.17 15 232.6157 0.04 3 233.2012 0.67 58 234.2104 0.43 37 234.6811 0.02 2 235.2148 0.77 67 236.2133 0.28 24 236.6080 0.06 5 237.2243 0.75 65 238.2028 0.25 22 239.2385 0.48 42 239.7256 0.03 3 240.2394 0.30 26 240.5617 0.04 3 241.1993 0.31 27 241.8030 0.04 3 242.1922 0.16 14 243.2168 0.37 32 244.1387 0.22 19 244.7392 0.03 3 245.2197 0.31 27 245.6590 0.01 1 246.2439 0.25 22 246.7125 0.04 3 247.2175 0.50 43 247.5186 0.05 4 248.2471 0.27 23 249.2502 0.59 51 250.2087 0.17 15 250.6417 0.01 1 251.2760 0.34 30 251.6932 0.02 2 252.2731 0.21 18 253.2000 0.17 15 253.8492 0.02 2 254.2898 0.17 15 255.2694 0.20 17 256.2881 0.17 15 257.2049 0.20 17 257.7175 0.03 3 258.2021 0.14 12 258.6577 0.02 2 259.2227 0.28 24 259.5617 0.04 3 260.2715 0.15 13 260.6519 0.02 2 261.2280 0.29 25 261.7690 0.03 3 262.2675 0.31 27 263.2476 0.45 39 263.7013 0.01 1 264.2596 0.20 17 265.2515 0.31 27 266.1567 0.11 10 266.4763 0.03 3 267.1982 0.24 21 267.7719 0.04 3 268.3578 0.08 7 269.1978 0.11 10 270.0892 0.09 8 270.5063 0.02 2 271.2519 0.31 27 271.7713 0.06 5 272.2421 0.17 15 272.6181 0.02 2 273.2654 0.46 40 273.9980 0.06 5 274.2914 0.25 22 274.7673 0.02 2 275.2432 0.26 23 275.7838 0.01 1 276.2391 0.29 25 277.2315 0.48 42 277.6992 0.05 4 278.2436 0.28 24 278.6029 0.04 3 279.2254 0.34 30 279.8919 0.04 3 280.2623 0.24 21 280.6510 0.03 3 281.2932 0.14 12 282.1842 0.06 5 282.4560 0.03 3 282.6133 0.01 1 283.2643 0.12 10 284.1129 0.05 4 284.3384 0.04 3 285.0457 0.05 4 285.3128 0.08 7 285.8007 0.04 3 286.2630 0.22 19 287.2743 0.24 21 288.2199 0.20 17 288.8252 0.06 5 289.3073 0.17 15 290.2166 0.11 10 290.8355 0.03 3 291.2310 0.19 17 292.2383 0.39 34 293.2812 1.35 117 294.2339 0.64 56 295.2466 1.86 162 296.2460 0.07 6 297.2590 0.09 8 297.7857 0.03 3 298.3113 0.08 7 298.5704 0.02 2 299.2758 0.40 35 299.8088 0.04 3 300.2685 0.22 19 300.5656 0.03 3 301.2602 0.13 11 302.3192 0.12 10 302.8256 0.02 2 303.2978 0.11 10 304.3028 0.12 10 304.7069 0.01 1 305.2282 0.20 17 305.7521 0.04 3 306.3114 0.14 12 306.7022 0.02 2 307.3727 0.15 13 308.3023 0.10 9 309.2906 0.34 30 310.2144 0.14 12 310.4380 0.04 3 311.1920 0.14 12 312.2529 0.08 7 313.3065 0.21 18 313.6770 0.03 3 314.3017 0.16 14 315.2261 0.09 8 316.2155 0.08 7 316.5139 0.01 1 317.1548 0.06 5 317.3590 0.04 3 318.1786 0.02 2 319.3029 0.16 14 320.2732 0.33 29 321.3036 1.50 130 322.3011 0.04 3 322.6182 0.01 1 322.9279 0.03 3 323.3220 0.15 13 323.6060 0.03 3 324.3026 0.13 11 325.2797 0.12 10 325.6030 0.07 6 326.3438 0.07 6 327.2746 0.08 7 327.5882 0.02 2 327.7827 0.01 1 328.2355 0.05 4 328.4362 0.04 3 328.6577 0.01 1 329.2133 0.09 8 329.8094 0.02 2 330.3198 0.22 19 330.7066 0.02 2 330.9453 0.02 2 331.3126 0.10 9 331.6664 0.03 3 332.3325 0.08 7 332.6006 0.06 5 333.2508 0.14 12 333.4859 0.04 3 334.3982 0.23 20 334.8452 0.04 3 335.2433 0.06 5 335.4907 0.04 3 335.6806 0.02 2 335.8545 0.01 1 336.3506 0.25 22 337.1518 0.07 6 337.3931 0.05 4 337.8685 0.04 3 338.3022 0.05 4 338.5693 0.03 3 338.7997 0.03 3 339.3462 0.08 7 339.7567 0.04 3 340.1979 0.03 3 340.6875 0.04 3 341.3412 0.11 10 341.9214 0.03 3 342.3719 0.09 8 342.9081 0.02 2 343.3024 0.08 7 344.3933 0.15 13 345.2897 0.14 12 345.6327 0.02 2 346.2744 0.58 50 347.3425 0.08 7 347.7957 0.04 3 348.2980 0.10 9 348.8394 0.04 3 349.3381 0.11 10 349.9703 0.02 2 350.3452 0.04 3 351.3060 0.17 15 352.0070 0.04 3 352.3967 0.06 5 352.8980 0.02 2 353.3784 0.19 17 354.1249 0.04 3 355.1706 0.08 7 355.5102 0.09 8 355.8658 0.02 2 356.3611 0.35 30 356.8614 0.02 2 357.0723 0.02 2 357.3163 0.05 4 357.5186 0.01 1 358.0888 0.01 1 358.3378 0.10 9 359.1668 0.05 4 359.4465 0.08 7 359.9825 0.03 3 360.3382 0.06 5 360.5320 0.03 3 360.7933 0.05 4 361.0190 0.06 5 361.3821 0.06 5 361.7317 0.03 3 362.3881 0.19 17 362.7046 0.04 3 363.3451 0.39 34 363.7132 0.02 2 364.3525 0.18 16 365.3600 0.22 19 366.4547 0.09 8 367.3127 0.07 6 367.8405 0.01 1 368.3905 0.55 48 369.3894 0.28 24 370.0497 0.02 2 370.4172 0.02 2 370.6525 0.04 3 371.3104 0.03 3 372.3997 0.27 23 373.3960 0.16 14 374.3728 0.40 35 375.2749 0.10 9 375.7970 0.04 3 376.4038 0.16 14 376.7838 0.03 3 377.3759 0.19 17 377.9313 0.02 2 378.4193 0.09 8 378.8742 0.02 2 379.0703 0.02 2 379.3781 0.07 6 379.5964 0.02 2 379.7791 0.01 1 380.3738 0.03 3 380.9759 0.04 3 381.3107 0.04 3 382.0822 0.01 1 382.3348 0.04 3 382.8131 0.02 2 383.2547 0.02 2 384.1787 0.02 2 385.3525 0.04 3 386.3290 0.05 4 387.4258 0.07 6 388.3376 0.10 9 388.8131 0.05 4 389.2886 0.11 10 390.4016 0.27 23 391.3896 0.20 17 391.6875 0.05 4 392.1803 0.07 6 392.4512 0.09 8 393.4112 0.05 4 394.1150 0.03 3 394.8041 0.01 1 395.0310 0.02 2 395.3498 0.02 2 395.5963 0.05 4 395.9936 0.03 3 396.6080 0.04 3 397.1587 0.04 3 397.6260 0.06 5 398.2895 0.04 3 398.9323 0.03 3 399.4720 0.01 1 399.8118 0.01 1 400.0829 0.03 3 400.4251 0.03 3 400.7159 0.02 2 401.2029 0.06 5 401.5808 0.03 3 402.2961 0.07 6 402.6335 0.02 2 403.0323 0.03 3 403.2863 0.08 7 403.4851 0.04 3 404.3035 0.14 12 404.6656 0.04 3 405.4743 0.20 17 406.3518 0.10 9 406.7986 0.01 1 407.3226 0.05 4 407.8652 0.03 3 408.1119 0.03 3 408.3451 0.01 1 408.7993 0.02 2 409.0890 0.04 3 409.6979 0.02 2 410.3277 0.05 4 411.0054 0.07 6 411.6230 0.06 5 411.9508 0.04 3 412.5537 0.15 13 412.8484 0.07 6 413.3494 0.09 8 413.6023 0.11 10 413.9511 0.07 6 414.4030 0.04 3 414.6031 0.02 2 415.3461 0.31 27 416.0989 0.10 9 416.4680 0.17 15 416.9964 0.10 9 417.3888 0.32 28 418.4238 0.38 33 418.7034 0.10 9 419.3914 0.68 59 420.3787 0.24 21 421.3759 0.05 4 421.9523 0.02 2 422.2480 0.02 2 422.6221 0.07 6 422.9312 0.06 5 423.3311 0.07 6 423.6145 0.05 4 423.9556 0.15 13 424.1862 0.08 7 424.9873 0.19 17 425.7186 0.09 8 426.3824 0.17 15 426.9627 0.12 10 427.6143 0.12 10 428.0683 0.16 14 428.4340 0.16 14 429.3151 0.33 29 430.3951 4.61 401 431.4102 0.50 43 432.3467 0.36 31 433.3704 1.07 93 434.0726 0.02 2 434.4360 0.05 4 435.2536 0.02 2 435.9485 0.08 7 436.3721 0.08 7 436.6582 0.06 5 436.9933 0.08 7 438.0984 0.14 12 440.4174 0.21 18 448.4408 99.96 999 449.3389 5.41 470 450.2261 1.50 130 451.0752 0.63 55 452.7810 0.18 16 453.2731 0.14 12 453.6843 0.10 9 454.1089 0.10 9 454.4366 0.05 4 //