MassBank Record: CA000065



 Isorenieratene; FAB-EBEB; MS2; m/z: 528.38; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000065
RECORD_TITLE: Isorenieratene; FAB-EBEB; MS2; m/z: 528.38; [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: Takao Matsuno, Takashi Maoka, Kiyoshi Katagiri and Tadaaki Komori, A new carotenoid, Isorenieradicistene from the sea sponge Suberites sericeus , Bull. Jap. Soc. Sci. Fish., 50, 1071-1075 (1984).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000065.jpg

CH$NAME: Isorenieratene CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H48 CH$EXACT_MASS: 528.37560 CH$SMILES: c(c1C)(c(C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=Cc(c2C)c(ccc2C)C)C)C)c(cc1)C)C CH$IUPAC: InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ CH$LINK: CAS 524-01-6 CH$LINK: LIPIDBANK VCA1042 CH$LINK: NIKKAJI J450.759B
AC$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 133.0756 MS$FOCUSED_ION: PRECURSOR_M/Z 528.38 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=133.0756). set 999 for peak(m/z=528.3840,rel=1937).
PK$SPLASH: splash10-004i-0930010000-b83099f79684621fa88e PK$NUM_PEAK: 660 PK$PEAK: m/z int. rel.int. 0.0545 0.01 0 0.4440 0.01 0 1.1784 0.01 0 2.5399 0.01 0 4.1760 0.01 0 5.0456 0.01 0 9.4559 0.01 0 10.2980 0.01 0 13.0071 0.01 0 14.0214 0.01 0 14.5910 0.02 0 15.0341 0.02 0 18.2930 0.01 0 23.9924 0.01 0 25.0576 0.01 0 26.0233 0.17 3 27.0364 0.64 12 28.0409 0.11 2 29.0522 0.33 6 35.7379 0.01 0 36.0144 0.02 0 37.0202 0.10 2 38.0262 0.22 4 38.7495 0.02 0 39.0322 1.53 30 40.0366 0.18 3 41.0436 1.59 31 42.0524 0.04 1 43.0518 0.38 7 44.6479 0.01 0 48.4491 0.03 1 49.0242 0.03 1 50.0142 0.64 12 50.5108 0.01 0 51.0193 1.63 32 51.6450 0.02 0 52.0183 0.42 8 52.7015 0.01 0 53.0259 1.81 35 54.0367 0.04 1 55.0398 2.16 42 57.0468 0.06 1 59.9636 0.03 1 60.9828 0.10 2 62.0179 0.63 12 62.6827 0.02 0 63.0174 1.67 32 64.0198 0.28 5 65.0295 2.30 45 66.0385 0.17 3 67.0300 1.78 34 68.0578 0.03 1 69.0508 0.64 12 70.0551 0.02 0 72.1313 0.01 0 73.0665 0.09 2 74.0115 0.81 16 74.6576 0.01 0 75.0228 0.85 16 75.5829 0.03 1 76.0175 0.62 12 76.6036 0.03 1 77.0290 7.75 150 77.5272 0.03 1 78.0249 1.53 30 78.5595 0.03 1 79.0376 5.05 98 80.0508 0.35 7 81.0409 2.29 44 82.0796 0.02 0 82.4347 0.02 0 83.0478 0.10 2 83.9686 0.02 0 85.0091 0.11 2 85.3050 0.01 0 86.0189 0.40 8 87.0240 0.56 11 88.0219 0.32 6 88.4792 0.02 0 89.0378 1.43 28 90.0379 0.40 8 91.0522 15.46 300 91.5609 0.05 1 92.0531 0.90 17 93.0568 5.11 99 93.4922 0.03 1 94.0563 0.38 7 94.5071 0.04 1 95.0797 1.46 28 95.5558 0.01 0 95.7563 0.01 0 96.0578 0.08 2 97.0342 0.12 2 98.0380 0.20 4 98.4594 0.03 1 99.0450 0.33 6 99.7231 0.01 0 100.0575 0.13 3 100.4302 0.01 0 100.7001 0.02 0 101.0388 0.50 10 102.0514 1.58 31 102.6027 0.05 1 103.0683 3.96 77 104.0610 1.64 32 104.6080 0.08 2 105.0710 16.63 322 106.0665 0.86 17 106.3645 0.06 1 107.0772 2.38 46 107.4835 0.06 1 108.0872 0.23 4 108.7014 0.05 1 109.0926 0.22 4 109.9105 0.13 3 110.4804 0.06 1 111.0608 0.18 3 111.9635 0.06 1 113.0461 0.53 10 113.6213 0.13 3 114.0404 0.57 11 115.0549 15.58 302 116.0533 4.54 88 117.0707 10.47 203 118.0719 1.85 36 119.0656 18.88 366 119.6721 0.07 1 120.0721 1.15 22 120.4975 0.06 1 121.0925 1.44 28 121.9991 0.10 2 122.5585 0.07 1 123.0119 0.06 1 123.4237 0.03 1 123.7077 0.02 0 124.0412 0.09 2 125.0224 0.26 5 125.2599 0.11 2 126.0568 0.96 19 127.0544 7.07 137 127.4708 0.43 8 128.0492 20.37 395 129.0517 22.54 437 130.0604 7.29 141 131.0677 10.30 200 132.0556 6.12 119 133.0756 51.56 999 134.0659 0.50 10 134.9981 0.18 3 136.0136 0.14 3 137.0276 0.25 5 138.0233 0.15 3 139.0510 3.14 61 140.0798 1.12 22 141.0605 19.07 369 142.0654 15.96 309 143.0686 25.97 503 144.0768 9.76 189 145.0845 12.87 249 145.5466 0.13 3 146.1010 0.63 12 146.5271 0.06 1 147.1080 1.58 31 147.5319 0.11 2 147.9950 0.05 1 148.3008 0.06 1 149.1444 0.31 6 150.0655 0.78 15 151.0800 2.29 44 152.0888 8.07 156 153.0893 10.63 206 154.0959 4.68 91 155.0968 19.98 387 156.1115 18.69 362 157.1127 26.30 510 158.1252 13.25 257 159.1358 4.84 94 160.0842 0.15 3 160.5599 0.06 1 161.1305 0.16 3 162.0816 0.27 5 162.3606 0.12 2 163.1058 1.45 28 164.1333 1.29 25 165.1046 17.06 331 166.1147 6.26 121 167.1123 13.00 252 168.1225 4.81 93 169.1229 20.99 407 170.1186 10.62 206 171.1269 21.45 416 172.1280 1.31 25 173.1363 25.51 494 174.1241 0.53 10 175.0901 0.36 7 176.1003 1.88 36 177.0993 1.68 33 178.0895 9.25 179 179.0990 15.03 291 180.0998 6.48 126 181.1065 13.09 254 182.1217 5.54 107 183.1163 12.55 243 184.1248 6.05 117 185.1312 2.21 43 186.1448 0.23 4 187.0963 0.91 18 188.1417 0.56 11 189.0703 4.76 92 190.0994 2.15 42 191.1024 7.63 148 192.1006 7.37 143 193.1047 14.24 276 194.1066 6.80 132 195.1144 11.61 225 196.1213 4.78 93 197.1288 11.47 222 198.1649 0.73 14 199.1385 5.64 109 200.1193 0.83 16 201.1260 1.09 21 202.0970 5.59 108 203.1073 5.74 111 204.1020 2.29 44 205.1093 6.53 127 206.1184 8.51 165 207.1346 13.69 265 208.1446 5.93 115 209.1456 7.86 152 210.1713 1.39 27 210.5772 0.13 3 211.1773 3.01 58 212.2106 0.31 6 213.0959 1.23 24 214.1639 0.66 13 215.1256 6.03 117 216.1458 3.52 68 217.1448 6.05 117 218.1482 2.90 56 219.1615 7.27 141 220.1698 5.78 112 221.1772 9.29 180 222.1930 2.76 53 223.1929 4.63 90 224.1841 0.70 14 224.4830 0.20 4 225.2094 1.03 20 226.1364 1.59 31 227.1232 1.65 32 228.1226 2.01 39 229.1589 6.01 116 230.1631 3.14 61 231.1676 5.90 114 232.1806 3.60 70 233.1723 7.10 138 234.1955 4.27 83 235.1865 4.84 94 236.1983 1.15 22 237.2022 3.62 70 238.1344 0.38 7 239.1715 3.72 72 240.1615 0.85 16 241.1517 2.16 42 242.1695 1.80 35 242.6050 0.13 3 243.1726 4.97 96 244.1802 3.11 60 245.1839 5.32 103 246.1894 3.75 73 247.2060 5.33 103 248.2134 2.51 49 249.2276 3.58 69 250.1984 1.12 22 251.2009 2.09 40 252.1723 1.94 38 252.6445 0.25 5 253.1781 2.31 45 254.1883 0.83 16 255.1660 2.18 42 256.2028 2.19 42 257.1837 3.42 66 258.1964 1.69 33 259.2067 3.54 69 260.2200 2.33 45 261.2321 4.01 78 262.2282 1.02 20 263.2450 4.59 89 264.1909 0.88 17 265.2097 3.04 59 266.1914 1.32 26 267.1978 1.96 38 268.2141 1.20 23 269.2004 2.41 47 270.2268 1.92 37 271.2287 2.81 54 272.2008 1.23 24 273.2470 1.93 37 274.2127 1.21 23 275.2349 2.00 39 276.2161 1.13 22 277.2250 2.06 40 278.2423 0.74 14 279.2311 1.55 30 279.6001 0.14 3 280.2256 0.92 18 281.2254 2.20 43 282.2299 1.35 26 283.2345 2.46 48 284.2422 1.59 31 285.2501 2.17 42 286.2431 0.81 16 287.2665 1.68 33 288.2476 0.63 12 288.6689 0.05 1 289.2316 1.70 33 290.1994 0.56 11 291.1935 0.67 13 292.2221 0.55 11 292.5201 0.13 3 293.2001 1.17 23 294.2085 0.81 16 295.2089 1.85 36 296.2383 1.23 24 297.2213 2.11 41 297.6736 0.10 2 298.2580 0.98 19 299.2359 1.26 24 300.2097 0.73 14 300.6982 0.13 3 301.2554 0.97 19 302.2709 0.69 13 303.2399 1.33 26 303.6721 0.07 1 304.2641 0.60 12 305.1907 0.70 14 306.1919 0.45 9 306.6877 0.06 1 307.2277 0.86 17 308.2196 0.65 13 309.2531 1.06 21 310.2550 0.74 14 311.2419 1.79 35 312.2194 0.68 13 313.2701 1.50 29 314.2204 0.60 12 315.2742 1.66 32 316.2979 0.91 18 317.2293 1.02 20 318.2810 0.85 16 319.2334 0.61 12 320.2454 0.62 12 321.2493 0.63 12 322.3127 0.71 14 323.2564 0.94 18 324.2118 0.56 11 325.2942 1.20 23 326.2761 0.53 10 327.2734 1.08 21 328.2956 0.49 9 329.3001 2.00 39 330.2564 0.54 10 330.6608 0.07 1 331.2488 0.63 12 332.2358 0.31 6 333.2243 0.48 9 333.6454 0.04 1 334.2061 0.19 4 335.2612 0.59 11 335.7999 0.11 2 336.3220 0.29 6 336.7295 0.09 2 337.2683 0.53 10 337.7878 0.11 2 338.3018 0.41 8 338.7329 0.09 2 339.2691 1.05 20 340.2781 0.46 9 341.3010 1.20 23 341.7060 0.09 2 342.2867 0.72 14 343.3112 0.44 9 343.7718 0.06 1 344.2724 0.17 3 344.6361 0.08 2 345.2640 0.35 7 346.2697 0.20 4 347.2686 0.36 7 347.7542 0.03 1 348.3036 0.24 5 349.2815 0.44 9 350.3006 0.24 5 350.8164 0.07 1 351.2770 0.46 9 351.6518 0.08 2 351.8828 0.04 1 352.3738 0.30 6 352.6782 0.06 1 353.3062 0.64 12 354.3051 0.29 6 354.7632 0.06 1 355.3139 1.14 22 356.3145 0.61 12 356.7726 0.05 1 357.2833 0.32 6 357.8550 0.06 1 358.2717 0.09 2 359.3239 0.22 4 360.3388 0.16 3 361.2694 0.35 7 362.0782 0.08 2 362.3857 0.14 3 363.3195 0.37 7 363.8576 0.05 1 364.3847 0.47 9 365.3270 0.37 7 366.2970 0.22 4 367.3003 0.54 10 368.3066 0.30 6 369.2991 0.20 4 370.2806 0.43 8 371.2969 0.18 3 371.9145 0.07 1 372.2773 0.12 2 372.7343 0.01 0 373.2787 0.20 4 373.8105 0.04 1 374.3175 0.11 2 375.3439 0.14 3 375.9715 0.03 1 376.3733 0.11 2 376.5853 0.04 1 377.2726 0.19 4 378.4283 0.26 5 378.7609 0.09 2 379.3610 0.75 15 380.3021 0.17 3 380.7443 0.02 0 381.3611 0.63 12 382.3094 0.45 9 383.3576 0.42 8 384.3394 0.17 3 385.2644 0.13 3 386.2380 0.10 2 386.7180 0.02 0 387.2922 0.09 2 388.2661 0.14 3 388.8141 0.05 1 389.3830 0.12 2 389.6605 0.03 1 390.0407 0.05 1 390.3695 0.10 2 390.7997 0.05 1 391.3923 0.27 5 391.7906 0.02 0 392.0959 0.07 1 392.4235 0.12 2 392.7608 0.11 2 393.3476 0.51 10 394.4085 0.66 13 395.3310 1.39 27 395.7715 0.05 1 396.3520 0.23 4 396.9588 0.03 1 397.3564 0.13 3 398.3291 0.12 2 399.0677 0.02 0 399.4280 0.19 4 400.1376 0.10 2 400.4951 0.10 2 401.2727 0.12 2 402.7670 0.11 2 403.3354 0.12 2 403.7319 0.08 2 404.4196 0.11 2 404.7246 0.10 2 405.2986 0.32 6 406.3830 0.36 7 407.2858 0.58 11 408.3566 0.91 18 409.3621 0.31 6 409.8540 0.04 1 410.2531 0.07 1 410.5911 0.01 0 411.3034 0.14 3 412.1779 0.10 2 412.5244 0.08 2 413.3144 0.14 3 413.8424 0.08 2 414.3179 0.09 2 414.6700 0.04 1 415.5003 0.24 5 416.0272 0.20 4 416.6524 0.41 8 417.5564 0.70 14 418.7267 0.82 16 419.6115 0.50 10 421.3382 1.14 22 422.3245 0.60 12 423.2109 0.15 3 423.6687 0.05 1 424.0377 0.05 1 424.3929 0.11 2 424.6232 0.04 1 425.2961 0.11 2 425.8761 0.02 0 426.3854 0.10 2 427.2693 0.16 3 427.5885 0.08 2 428.4268 0.10 2 429.3220 0.09 2 429.6038 0.04 1 430.2992 0.08 2 431.4180 0.24 5 432.3218 0.43 8 432.8452 0.08 2 433.3548 0.35 7 433.7630 0.20 4 434.4558 0.40 8 435.3918 0.61 12 436.3903 18.07 350 437.2903 0.33 6 438.3403 0.21 4 439.2987 0.12 2 440.2531 0.10 2 440.4532 0.08 2 440.9755 0.04 1 441.2492 0.07 1 441.5410 0.04 1 441.8689 0.10 2 442.1898 0.07 1 442.6067 0.06 1 443.3382 0.13 3 443.6808 0.05 1 444.3911 0.04 1 444.7490 0.05 1 445.2082 0.07 1 445.4621 0.01 0 445.8548 0.06 1 446.2641 0.04 1 446.4555 0.03 1 447.0883 0.05 1 447.5157 0.14 3 447.7488 0.03 1 448.3926 0.81 16 449.4390 1.30 25 449.9303 0.05 1 450.7423 0.05 1 451.3488 0.09 2 452.4593 0.06 1 453.4144 0.14 3 453.7934 0.02 0 454.4181 0.07 1 455.0692 0.03 1 455.4108 0.03 1 456.3203 0.05 1 456.6188 0.05 1 457.3742 0.09 2 458.2116 0.01 0 459.4323 0.10 2 459.6101 0.05 1 460.4587 0.05 1 461.2921 0.04 1 461.5699 0.09 2 461.9339 0.05 1 462.5076 0.01 0 463.2452 0.04 1 463.8898 0.03 1 464.3525 0.04 1 464.6192 0.03 1 465.1333 0.08 2 465.6946 0.04 1 466.1573 0.04 1 466.4005 0.01 0 467.4232 0.13 3 467.6914 0.08 2 468.4780 0.06 1 468.6920 0.03 1 469.2562 0.06 1 469.5270 0.07 1 469.8365 0.01 0 470.2888 0.05 1 470.5900 0.10 2 471.3699 0.05 1 472.2443 0.03 1 472.6482 0.06 1 473.4338 0.09 2 475.5743 0.04 1 476.1935 0.05 1 476.5808 0.04 1 476.9431 0.03 1 477.2319 0.05 1 477.7429 0.04 1 478.1511 0.03 1 479.4632 0.05 1 480.5283 0.07 1 480.7963 0.03 1 481.2073 0.10 2 481.5295 0.13 3 481.9434 0.05 1 482.4475 0.16 3 482.7794 0.03 1 483.4225 0.28 5 484.3128 0.07 1 484.7560 0.04 1 485.4213 0.10 2 486.0756 0.05 1 486.5076 0.09 2 487.3022 0.06 1 487.6454 0.03 1 488.0955 0.01 0 488.5623 0.06 1 488.8305 0.02 0 489.3376 0.04 1 490.1922 0.06 1 490.4103 0.04 1 490.6465 0.01 0 491.3427 0.07 1 491.8721 0.05 1 493.5204 0.05 1 493.8511 0.04 1 494.4960 0.12 2 495.3617 0.12 2 496.2297 0.12 2 496.6360 0.13 3 497.4527 0.94 18 498.4400 0.72 14 498.8366 0.09 2 499.4635 0.27 5 499.7617 0.07 1 500.2415 0.06 1 500.6992 0.06 1 501.1832 0.02 0 501.8490 0.02 0 502.2457 0.04 1 502.7825 0.04 1 503.0530 0.04 1 503.9574 0.07 1 504.4457 0.02 0 504.8147 0.04 1 505.3391 0.08 2 505.8455 0.08 2 506.2131 0.16 3 506.8471 0.19 4 507.6463 0.16 3 508.5884 0.30 6 510.1772 0.30 6 511.4054 0.57 11 512.4476 2.13 41 513.4677 9.93 192 514.4712 0.25 5 515.1458 0.06 1 515.4484 0.07 1 515.9647 0.14 3 516.4880 0.19 4 519.7907 0.53 10 528.3840 99.96 999 530.1730 11.26 218 531.5330 3.25 63 532.4305 1.33 26 534.1324 0.53 10 //