MassBank Record: CA000009



 12'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 382.25; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000009
RECORD_TITLE: 12'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 382.25; [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.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000009.jpg

CH$NAME: 12'-Apocapsorbinal CH$COMPOUND_CLASS: N/A CH$FORMULA: C25H34O3 CH$EXACT_MASS: 382.25079 CH$SMILES: O=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C1)C(C)(C)CC(O)1 CH$IUPAC: InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/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$FOCUSED_ION: BASE_PEAK 83.0839 MS$FOCUSED_ION: PRECURSOR_M/Z 382.25 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0839). set 999 for peak(m/z=382.3465,rel=2735).
PK$SPLASH: splash10-001i-4912000000-30641c1db854d0a16f5d PK$NUM_PEAK: 581 PK$PEAK: m/z int. rel.int. 0.6586 0.01 0 5.3338 0.02 1 6.2533 0.03 1 11.9683 0.01 0 12.3207 0.01 0 12.9683 0.02 1 14.0068 0.07 2 15.0100 0.19 5 18.0460 0.01 0 19.0066 0.01 0 22.9719 0.04 1 23.9895 0.02 1 24.9909 0.07 2 25.9994 0.41 11 27.0055 2.86 78 28.0116 0.42 11 29.0076 2.37 65 29.2944 0.01 0 29.6520 0.01 0 30.0160 0.03 1 30.9958 0.34 9 32.8327 0.04 1 35.9706 0.04 1 36.4791 0.01 0 36.6891 0.01 0 36.9935 0.25 7 37.1802 0.01 0 38.0048 1.04 28 38.5507 0.01 0 39.0081 6.82 187 39.4503 0.02 1 39.6529 0.02 1 40.0153 1.09 30 40.5212 0.01 0 41.0255 12.49 342 41.5587 0.01 0 42.0230 0.47 13 42.6629 0.01 0 43.0146 11.96 327 43.4335 0.01 0 44.0293 0.20 5 45.0173 0.49 13 46.0091 0.01 0 46.9798 0.03 1 47.9722 0.02 1 48.2285 0.02 1 49.0013 0.14 4 49.2113 0.01 0 49.5254 0.02 1 50.0071 1.66 45 51.0110 3.56 97 51.5054 0.04 1 51.6434 0.01 0 52.0204 1.70 47 52.2792 0.03 1 53.0276 6.20 170 54.0315 0.76 21 55.0430 12.19 334 55.5280 0.02 1 56.0501 0.48 13 57.0489 2.51 69 57.5387 0.01 0 58.0434 0.06 2 58.2570 0.01 0 58.5221 0.01 0 59.0417 0.53 15 60.0024 0.05 1 60.6588 0.01 0 61.0086 0.26 7 61.4475 0.02 1 62.0085 0.83 23 63.0188 2.57 70 63.4793 0.04 1 64.0245 0.78 21 64.6346 0.04 1 65.0325 5.30 145 65.5332 0.02 1 66.0320 1.42 39 66.4423 0.01 0 67.0453 5.88 161 68.0310 0.44 12 68.2750 0.01 0 68.5541 0.01 0 69.0339 8.69 238 69.4019 0.04 1 69.5324 0.02 1 70.0297 0.35 10 70.5530 0.01 0 71.0426 4.15 114 71.5519 0.01 0 72.0429 0.13 4 73.0339 0.12 3 74.0073 0.79 22 75.0232 1.09 30 76.0141 0.77 21 76.5672 0.06 2 77.0302 12.97 355 77.4827 0.08 2 78.0404 3.49 95 78.4212 0.05 1 78.5915 0.04 1 79.0456 8.94 245 79.4927 0.04 1 80.0575 1.72 47 80.6286 0.03 1 81.0568 4.35 119 82.0480 1.65 45 82.5165 0.06 2 83.0839 36.51 999 83.5664 0.08 2 84.0885 0.73 20 85.0884 4.90 134 86.0253 0.40 11 86.5961 0.02 1 87.0281 0.42 11 88.0281 0.21 6 88.2484 0.05 1 88.4237 0.05 1 89.0505 1.66 45 89.6075 0.05 1 90.0541 0.73 20 90.5057 0.12 3 91.0603 23.22 635 91.6230 0.06 2 92.0710 2.73 75 92.7121 0.04 1 93.0778 5.45 149 93.5439 0.03 1 94.0653 0.97 27 94.4640 0.04 1 95.0667 9.98 273 96.0640 1.28 35 96.6005 0.02 1 97.0815 2.22 61 97.5230 0.02 1 98.0646 0.36 10 98.3546 0.02 1 99.0596 0.93 25 99.5462 0.01 0 100.0475 0.11 3 100.4765 0.02 1 101.0462 0.52 14 101.3517 0.07 2 101.6402 0.05 1 102.0559 1.59 44 102.4345 0.06 2 103.0612 4.86 133 103.4317 0.04 1 103.7046 0.03 1 104.0640 2.28 62 105.0700 15.33 419 106.0686 1.84 50 106.5732 0.03 1 107.0714 4.95 135 107.5680 0.05 1 108.0562 1.94 53 108.4358 0.05 1 109.0980 31.38 859 109.5418 0.08 2 110.0726 0.78 21 111.0618 1.34 37 111.3625 0.05 1 112.0473 0.32 9 113.0620 0.48 13 113.5320 0.15 4 114.0381 0.50 14 115.0530 14.76 404 116.0603 4.52 124 117.0667 10.69 293 117.6584 0.07 2 118.0683 2.39 65 118.6489 0.08 2 119.0777 11.56 316 119.5507 0.05 1 120.0716 1.74 48 120.4386 0.05 1 121.0684 6.21 170 122.0684 1.82 50 123.0800 1.97 54 123.5950 0.02 1 124.0750 0.38 10 125.0924 12.65 346 126.0686 1.04 28 127.0878 9.85 270 127.5968 0.49 13 128.0667 14.73 403 129.0690 14.15 387 130.0800 4.90 134 131.0870 9.53 261 131.4951 0.08 2 132.0829 2.98 82 133.0994 5.95 163 133.6040 0.04 1 134.0950 1.29 35 134.6395 0.07 2 135.0972 5.81 159 135.6471 0.03 1 136.1003 0.90 25 136.5625 0.04 1 137.1070 1.30 36 137.4715 0.07 2 138.0789 0.32 9 138.6012 0.04 1 139.0851 1.87 51 140.1149 0.68 19 140.6599 0.25 7 141.0978 10.41 285 142.1062 7.30 200 142.5247 0.08 2 143.1173 10.80 296 144.1261 5.31 145 145.1276 12.99 355 146.1159 2.93 80 147.1337 7.55 207 148.1391 1.95 53 148.6585 0.08 2 149.1422 1.63 45 150.1338 0.59 16 151.1291 1.98 54 152.1060 4.67 128 153.1084 6.37 174 153.5056 0.06 2 154.1204 3.24 89 155.1230 7.43 203 156.1352 3.84 105 156.4851 0.11 3 157.1300 6.75 185 157.4860 0.08 2 158.1193 3.77 103 159.1191 16.35 447 159.6849 0.08 2 160.1255 2.16 59 161.1275 3.94 108 161.4663 0.08 2 161.7229 0.04 1 162.1320 0.56 15 162.5892 0.06 2 163.1189 1.06 29 163.4731 0.06 2 164.1244 0.82 22 165.1033 8.52 233 166.1178 2.87 79 167.1188 5.58 153 168.1193 2.69 74 168.5528 0.05 1 169.1233 5.54 152 170.1328 2.05 56 171.1216 4.77 131 172.1158 5.57 152 173.1308 5.43 149 174.1260 1.60 44 175.1388 1.54 42 175.5989 0.06 2 176.0955 0.71 19 176.5841 0.05 1 177.1021 0.97 27 177.3889 0.15 4 178.1051 2.89 79 179.1196 4.08 112 180.1326 1.81 50 180.4693 0.15 4 181.1287 5.09 139 182.1364 1.98 54 183.1355 5.29 145 183.6690 0.07 2 184.1379 1.07 29 185.1448 4.15 114 185.6099 0.09 2 186.1572 1.34 37 186.6224 0.03 1 187.1608 1.84 50 187.6779 0.06 2 188.1678 0.46 13 189.1296 1.23 34 190.1303 0.65 18 191.1151 1.72 47 192.1460 1.10 30 193.1640 2.45 67 194.1621 1.60 44 195.1635 4.10 112 196.1806 2.30 63 197.1767 5.29 145 198.1609 1.44 39 199.1912 3.62 99 200.1961 1.07 29 200.5945 0.08 2 201.2033 1.44 39 201.6759 0.07 2 202.1711 0.95 26 203.1778 1.23 34 204.1971 0.36 10 204.7170 0.05 1 205.1780 0.77 21 206.1664 0.55 15 207.1846 1.39 38 208.1898 1.01 28 209.1934 3.24 89 209.6621 0.06 2 210.1890 1.28 35 211.1952 5.45 149 212.2016 2.06 56 213.2033 2.98 82 214.2133 3.29 90 215.2145 1.73 47 215.8199 0.06 2 216.1772 0.37 10 217.1983 0.61 17 217.6283 0.01 0 218.1952 0.48 13 218.7326 0.02 1 219.1944 0.55 15 219.5091 0.03 1 220.1939 0.46 13 221.2232 3.07 84 222.2014 1.31 36 223.2064 1.21 33 223.6062 0.05 1 224.1871 0.49 13 224.6085 0.08 2 225.1987 2.44 67 226.2096 1.01 28 227.2289 3.54 97 228.2342 1.09 30 228.6826 0.06 2 229.2509 6.68 183 230.2392 0.58 16 231.1950 0.48 13 231.4911 0.06 2 232.2360 0.27 7 233.1922 0.31 8 233.5038 0.04 1 234.2460 0.44 12 234.5834 0.05 1 234.7249 0.02 1 235.2314 0.70 19 236.2167 0.28 8 237.2211 1.91 52 237.5693 0.06 2 238.2432 0.39 11 238.5351 0.04 1 239.2132 1.96 54 239.7224 0.03 1 240.2327 0.44 12 241.2041 0.62 17 242.2352 0.30 8 243.2133 0.48 13 244.2028 0.24 7 244.8674 0.03 1 245.2377 0.30 8 246.2502 0.37 10 246.6298 0.03 1 246.8709 0.02 1 247.2536 0.41 11 247.5399 0.04 1 248.2234 0.33 9 249.2643 0.65 18 249.7751 0.02 1 250.2498 0.14 4 251.2085 0.44 12 251.8761 0.04 1 252.2382 0.21 6 252.7325 0.07 2 253.2475 1.05 29 254.2386 1.89 52 255.2298 6.96 190 255.6578 0.10 3 255.8230 0.05 1 256.2469 0.32 9 257.2416 0.24 7 257.6728 0.04 1 258.2427 0.18 5 258.6462 0.03 1 259.2223 0.24 7 259.6763 0.02 1 260.2011 0.08 2 260.7435 0.01 0 261.2407 0.21 6 261.5058 0.05 1 262.2034 0.13 4 262.7357 0.03 1 263.2351 0.49 13 264.2537 0.23 6 264.5775 0.05 1 265.2457 0.52 14 265.6384 0.04 1 265.9263 0.09 2 266.2358 0.20 5 267.2549 0.73 20 267.7527 0.09 2 268.2309 0.30 8 269.2709 0.46 13 270.2473 0.48 13 270.5426 0.05 1 271.2588 0.39 11 271.7733 0.01 0 272.2766 0.25 7 273.2761 0.60 16 273.8063 0.04 1 274.3128 0.18 5 274.6835 0.02 1 275.2704 0.15 4 275.6185 0.01 0 276.2827 0.12 3 277.2540 0.14 4 277.9040 0.03 1 278.2450 0.07 2 279.2804 0.50 14 279.5926 0.03 1 280.0368 0.05 1 280.3109 0.18 5 280.8705 0.07 2 281.2673 0.76 21 281.7156 0.01 0 282.2815 0.54 15 283.2743 0.67 18 284.3270 0.17 5 285.2953 0.40 11 286.3011 0.41 11 287.2882 0.57 16 288.3094 0.22 6 289.2607 0.08 2 289.8611 0.01 0 290.3317 0.31 8 290.7168 0.02 1 291.2081 0.16 4 292.1959 0.07 2 292.5924 0.01 0 293.2590 0.24 7 293.7730 0.03 1 294.3140 0.19 5 294.6107 0.04 1 294.8282 0.02 1 295.3011 0.33 9 296.2925 1.08 30 297.3150 1.50 41 298.3139 0.58 16 298.9190 0.06 2 299.3314 0.95 26 299.8882 0.03 1 300.3007 0.25 7 300.8163 0.02 1 301.1803 0.05 1 301.8063 0.01 0 302.3117 0.58 16 303.2740 0.23 6 304.2314 0.05 1 304.5852 0.05 1 305.1290 0.05 1 305.3364 0.04 1 305.5396 0.04 1 305.8337 0.02 1 306.2671 0.07 2 306.7346 0.04 1 307.2557 0.22 6 307.7862 0.05 1 308.3028 0.48 13 308.7462 0.03 1 309.3011 0.20 5 310.3067 0.15 4 310.6326 0.03 1 310.8997 0.03 1 311.3144 0.27 7 312.0304 0.03 1 312.3615 0.51 14 313.2983 0.09 2 313.7596 0.05 1 314.2290 0.08 2 314.7966 0.02 1 315.3074 0.13 4 315.5789 0.05 1 316.2786 0.08 2 317.1333 0.05 1 317.4946 0.04 1 317.8724 0.03 1 318.2409 0.01 0 318.4453 0.01 0 319.1763 0.03 1 319.5665 0.04 1 319.9130 0.02 1 320.3461 0.04 1 321.3598 0.28 8 321.9301 0.02 1 322.3953 0.13 4 322.9008 0.02 1 323.3546 0.23 6 323.8663 0.02 1 324.3398 0.56 15 324.7350 0.06 2 325.3148 0.91 25 325.7801 0.05 1 326.3177 0.38 10 327.2372 0.08 2 327.6489 0.03 1 327.9575 0.03 1 328.5406 0.02 1 328.8162 0.03 1 328.9824 0.02 1 329.2838 0.06 2 329.5986 0.03 1 330.0817 0.04 1 330.7279 0.05 1 331.0334 0.04 1 331.3917 0.05 1 332.3178 0.05 1 333.2770 0.07 2 334.2560 0.10 3 334.7538 0.03 1 335.3713 0.15 4 335.8723 0.02 1 336.3639 0.12 3 336.8938 0.05 1 337.3793 0.12 3 337.6851 0.01 0 338.3648 0.14 4 338.6531 0.03 1 338.8411 0.01 0 339.3690 0.31 8 339.7844 0.05 1 340.4601 0.10 3 340.6792 0.05 1 341.2961 0.02 1 341.5421 0.05 1 341.9544 0.07 2 342.3171 0.06 2 342.8453 0.06 2 343.1274 0.05 1 343.3765 0.05 1 343.8520 0.06 2 344.4784 0.05 1 344.9177 0.06 2 346.2565 0.10 3 346.5330 0.16 4 347.2500 0.14 4 347.4893 0.09 2 348.0248 0.17 5 348.5871 0.09 2 349.3476 0.78 21 350.1834 0.18 5 350.6788 0.04 1 351.3672 0.27 7 352.3993 0.41 11 353.3840 2.64 72 353.8154 0.12 3 354.3667 0.89 24 354.9314 0.03 1 355.3433 0.01 0 355.6127 0.04 1 355.9772 0.03 1 356.6948 0.10 3 358.3831 0.34 9 359.0285 0.27 7 359.6171 0.36 10 360.6868 0.42 11 363.3392 0.76 21 364.3431 11.40 312 365.3595 1.10 30 366.2883 0.30 8 367.3420 2.93 80 367.9726 0.03 1 368.3917 0.04 1 368.7777 0.01 0 369.1700 0.02 1 369.8069 0.01 0 371.1664 0.01 0 372.0316 0.19 5 372.6769 0.21 6 374.8701 0.48 13 382.3465 99.96 999 384.3665 2.25 62 384.8522 1.04 28 385.7926 0.41 11 386.8561 0.15 4 387.8969 0.16 4 388.2721 0.12 3 389.1132 0.08 2 389.6157 0.11 3 390.4083 0.07 2 390.7457 0.06 2 391.0728 0.06 2 391.7148 0.03 1 392.2834 0.03 1 //