MassBank Record: CA000183



 Ubiquinone 30; FAB-EBEB; MS2; m/z: 597.45; [M+Li]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000183
RECORD_TITLE: Ubiquinone 30; FAB-EBEB; MS2; m/z: 597.45; [M+Li]*+
DATE: 2016.01.19 (Created 2007.03.15, 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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000183.jpg

CH$NAME: Ubiquinone 30 CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C39H58O4 CH$EXACT_MASS: 590.43351 CH$SMILES: c(C)(c1=O)c(CC=C(C)CCC=C(C)CCC=C(CCC=C(CCC=C(C)CCC=C(C)C)C)C)c(=O)c(OC)c(OC)1 CH$IUPAC: InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ CH$LINK: CHEBI 52971 CH$LINK: CHEMSPIDER 4446657 CH$LINK: LIPIDMAPS LMPR02010002 CH$LINK: PUBCHEM 5283544
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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+LiI AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 597.5869 MS$FOCUSED_ION: PRECURSOR_M/Z 597.45 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Li]*+
PK$SPLASH: splash10-0002-1371090000-07c31244f0ca06aeed0b PK$NUM_PEAK: 755 PK$PEAK: m/z int. rel.int. 0.3859 0.01 0 2.8607 0.02 0 6.0255 0.09 1 7.0255 2.03 20 7.8655 0.03 0 14.0542 0.01 0 15.0052 0.05 0 16.9790 0.02 0 22.0600 0.01 0 25.0262 0.03 0 26.0379 0.02 0 27.0410 0.22 2 28.0389 0.04 0 29.0551 0.12 1 31.8055 0.01 0 35.0267 0.12 1 35.7581 0.01 0 36.0407 0.01 0 37.0403 0.16 2 37.6589 0.01 0 38.0415 0.11 1 39.0442 0.45 4 40.0501 0.08 1 41.0594 1.52 15 42.0600 0.05 0 43.0661 0.20 2 44.0709 0.01 0 45.0739 0.01 0 46.0614 0.02 0 47.0201 0.04 0 48.0181 0.01 0 49.0388 0.02 0 50.0473 0.08 1 51.0374 0.18 2 52.0403 0.09 1 53.0502 0.59 6 54.0431 0.09 1 55.0688 0.81 8 56.0411 0.02 0 57.0763 0.09 1 58.0329 0.01 0 59.0355 0.08 1 60.0637 0.12 1 61.0364 0.02 0 62.0416 0.07 1 63.0593 0.06 1 64.0689 0.03 0 64.7023 0.01 0 65.0540 0.24 2 66.0682 0.13 1 66.3261 0.02 0 67.0726 0.95 9 68.0657 0.56 6 69.0842 5.39 54 70.0810 0.07 1 71.0225 0.01 0 72.0648 0.03 0 73.0813 0.06 1 74.0727 0.33 3 75.0818 0.68 7 75.5186 0.01 0 76.0967 0.66 7 77.0705 0.62 6 77.5480 0.01 0 78.0630 0.14 1 79.0795 0.66 7 79.4599 0.02 0 80.0701 0.06 1 81.0888 1.37 14 82.0984 0.06 1 83.0617 0.08 1 84.0823 0.01 0 85.0803 0.05 0 86.1091 0.06 1 87.0304 0.04 0 88.0805 0.16 2 88.6066 0.01 0 89.0632 0.19 2 89.4214 0.02 0 89.6920 0.01 0 90.0902 0.07 1 90.5131 0.02 0 91.0980 0.86 9 91.7137 0.01 0 92.0769 0.07 1 92.6272 0.01 0 93.1018 0.64 6 94.0811 0.10 1 95.1171 0.52 5 96.1203 0.02 0 97.1216 0.01 0 97.4407 0.01 0 98.0961 0.05 0 99.0822 0.12 1 100.0994 0.13 1 101.0951 0.26 3 102.0816 0.12 1 102.4067 0.01 0 103.0896 0.18 2 103.6019 0.01 0 104.1162 0.04 0 105.1113 0.43 4 106.1390 0.05 0 107.1013 0.56 6 108.1013 0.02 0 108.3270 0.01 0 109.1337 0.14 1 109.7911 0.01 0 110.1159 0.01 0 111.0956 0.05 0 112.1220 0.06 1 113.0965 0.08 1 113.5532 0.02 0 114.1135 0.35 3 115.0841 0.23 2 115.5039 0.01 0 116.0646 0.20 2 117.0893 0.30 3 117.5190 0.01 0 118.0971 0.08 1 119.1035 0.34 3 120.0758 0.08 1 120.5317 0.01 0 121.1281 0.24 2 122.1018 0.07 1 123.1514 0.03 0 124.1121 0.05 0 125.0711 0.04 0 125.5763 0.01 0 126.0804 0.14 1 127.0795 0.34 3 128.0785 0.34 3 129.0730 0.48 5 130.0528 0.13 1 130.4787 0.02 0 131.0658 0.52 5 132.0815 0.15 1 132.3632 0.02 0 133.0592 0.46 5 134.0817 0.07 1 135.1332 0.18 2 136.1188 0.07 1 136.5479 0.01 0 137.1249 0.15 1 137.5212 0.01 0 138.1636 0.04 0 138.3964 0.02 0 138.6673 0.01 0 139.0760 0.22 2 140.0759 0.14 1 140.5601 0.02 0 141.0827 0.47 5 142.1025 0.79 8 142.4980 0.03 0 143.0777 0.57 6 144.0951 0.69 7 145.0753 0.79 8 146.0890 0.26 3 147.0712 0.25 2 148.0633 0.08 1 149.1215 0.08 1 150.1170 0.04 0 151.0631 0.11 1 151.6463 0.01 0 152.1377 0.21 2 153.0975 0.40 4 154.1162 0.33 3 154.6266 0.02 0 155.1015 0.61 6 156.0714 0.21 2 157.0853 0.64 6 158.1032 0.52 5 159.1070 2.58 26 160.1221 0.30 3 160.4827 0.01 0 161.1097 0.58 6 162.0487 0.23 2 163.1398 0.13 1 163.6483 0.01 0 164.1359 0.10 1 164.5667 0.01 0 165.1373 0.23 2 166.1621 0.34 3 167.1410 0.63 6 168.1418 0.32 3 168.5785 0.02 0 169.1313 1.29 13 170.1604 0.51 5 171.1494 0.75 7 172.1256 0.48 5 173.1251 1.69 17 174.1223 1.06 11 175.1187 1.20 12 176.1189 0.40 4 177.1378 0.23 2 177.4837 0.02 0 178.1424 0.12 1 179.1265 0.31 3 180.1295 0.99 10 181.1361 1.48 15 182.1495 0.84 8 183.1105 2.16 22 184.1100 0.70 7 185.0996 1.73 17 186.0791 1.32 13 187.1049 3.72 37 188.1039 4.01 40 189.1127 3.13 31 190.1115 0.52 5 191.1200 0.29 3 191.6656 0.01 0 192.1413 0.12 1 192.4402 0.03 0 193.1251 0.31 3 194.1079 0.35 3 195.1005 1.38 14 195.4824 0.08 1 196.1196 0.75 7 197.1225 2.56 26 198.1152 1.21 12 199.0993 2.91 29 200.1300 0.79 8 201.1090 3.25 32 202.1101 7.85 78 203.1132 3.08 31 204.0816 0.30 3 204.5713 0.03 0 205.0811 0.14 1 205.3806 0.03 0 206.1150 0.10 1 207.1356 0.38 4 208.1137 0.82 8 209.1276 2.16 22 210.1298 2.23 22 211.1124 4.71 47 212.1186 2.02 20 213.1238 3.03 30 214.1325 0.37 4 215.1154 0.69 7 215.6990 0.07 1 216.1421 0.13 1 217.1384 0.61 6 217.5556 0.05 0 218.1536 0.16 2 218.4257 0.06 1 219.1214 0.30 3 220.0556 0.15 1 220.4022 0.08 1 221.1078 0.35 3 222.1435 0.38 4 223.1518 1.15 11 223.6584 0.06 1 224.1605 0.83 8 225.1479 4.16 42 226.1652 3.70 37 227.1581 3.69 37 228.1468 0.40 4 228.6281 0.01 0 229.1779 0.30 3 229.6221 0.04 0 230.2606 0.04 0 231.1697 0.17 2 231.5770 0.03 0 232.2393 0.11 1 233.3136 0.17 2 235.1961 0.42 4 235.4292 0.20 2 236.9338 0.52 5 238.2044 0.51 5 239.1706 1.82 18 240.1854 2.23 22 241.1835 45.16 451 242.1788 1.09 11 243.2072 0.66 7 244.1596 0.04 0 244.5447 0.01 0 245.2480 0.11 1 246.1371 0.06 1 246.6255 0.01 0 247.1810 0.24 2 248.2160 0.11 1 248.5407 0.03 0 249.2138 0.34 3 249.5512 0.06 1 250.1604 0.10 1 250.4385 0.04 0 251.2042 0.47 5 252.2171 0.17 2 252.6611 0.04 0 253.2007 0.47 5 254.1814 0.43 4 254.5084 0.07 1 255.1984 4.60 46 256.2127 8.71 87 257.1975 1.30 13 257.7707 0.07 1 258.2469 0.23 2 259.1984 0.10 1 259.5598 0.04 0 260.3313 0.05 0 261.2814 0.17 2 262.2725 0.11 1 263.2169 0.33 3 263.6884 0.02 0 264.2885 0.16 2 265.2476 0.22 2 266.2039 0.10 1 266.6680 0.03 0 267.2404 0.40 4 268.2301 0.05 0 268.6129 0.03 0 269.2452 0.34 3 270.1948 0.07 1 270.6720 0.02 0 271.2937 0.06 1 271.8998 0.02 0 272.2642 0.01 0 273.3073 0.06 1 273.7063 0.02 0 274.2814 0.03 0 275.1726 0.17 2 275.5341 0.02 0 275.6961 0.01 0 276.2432 0.10 1 277.2697 0.37 4 277.6877 0.03 0 278.2707 0.18 2 278.6808 0.02 0 279.2687 0.44 4 279.7577 0.02 0 280.1948 0.09 1 281.2311 0.37 4 281.7927 0.03 0 282.2457 0.04 0 282.7445 0.02 0 283.2260 0.07 1 283.9279 0.03 0 284.5670 0.01 0 285.2581 0.11 1 286.3147 0.02 0 286.9054 0.07 1 287.2377 0.05 0 287.9278 0.02 0 288.2665 0.04 0 289.1285 0.04 0 289.5131 0.01 0 289.7479 0.01 0 290.2413 0.05 0 290.7695 0.02 0 291.2946 0.26 3 292.2849 0.13 1 293.2724 0.88 9 294.3234 0.28 3 295.2878 0.34 3 296.2965 0.06 1 297.2645 0.06 1 297.6887 0.02 0 298.2738 0.03 0 298.5876 0.01 0 298.9204 0.01 0 299.9521 0.02 0 300.2677 0.04 0 300.7915 0.03 0 301.9736 0.06 1 302.4172 0.04 0 302.7961 0.08 1 304.0482 0.06 1 305.2501 0.14 1 306.2501 0.09 1 307.2629 0.41 4 308.3471 0.22 2 309.2687 4.47 45 310.1826 0.17 2 310.4926 0.09 1 311.2549 0.13 1 312.3115 0.02 0 312.9618 0.01 0 313.3051 0.02 0 313.8811 0.01 0 315.1330 0.04 0 315.5842 0.01 0 315.8628 0.01 0 316.4122 0.03 0 317.3401 0.10 1 317.7946 0.02 0 318.2460 0.01 0 319.2662 0.07 1 319.9237 0.03 0 320.0885 0.01 0 320.3832 0.03 0 320.7968 0.02 0 321.2485 0.06 1 322.2629 0.17 2 323.2585 2.09 21 324.2590 2.50 25 325.2407 0.24 2 326.2210 0.09 1 327.3030 0.02 0 329.2662 0.02 0 329.7233 0.01 0 329.9472 0.01 0 330.3377 0.02 0 331.3142 0.15 1 332.5338 0.01 0 333.2676 0.14 1 333.7251 0.01 0 334.3002 0.03 0 334.8230 0.02 0 335.2504 0.03 0 335.8590 0.01 0 336.1133 0.03 0 336.3247 0.02 0 336.5742 0.01 0 337.2688 0.44 4 338.2612 0.07 1 339.1247 0.05 0 339.4041 0.04 0 339.7216 0.01 0 340.2042 0.04 0 340.5423 0.01 0 341.5983 0.03 0 342.2208 0.01 0 343.2897 0.07 1 344.3907 0.03 0 345.3599 0.16 2 346.0241 0.02 0 346.3563 0.03 0 347.3671 0.21 2 348.2001 0.01 0 348.5213 0.01 0 349.3274 0.34 3 349.7169 0.02 0 350.3960 0.03 0 351.3311 0.05 0 352.4335 0.03 0 352.9792 0.03 0 353.2529 0.03 0 353.6029 0.02 0 354.7502 0.01 0 356.2272 0.01 0 356.6555 0.05 0 357.4658 0.04 0 358.2523 0.01 0 359.3192 0.20 2 360.3195 0.11 1 361.3580 1.80 18 362.3012 0.09 1 363.3640 0.21 2 363.7018 0.05 0 364.3887 0.01 0 365.3304 0.07 1 367.1324 0.02 0 368.7388 0.03 0 369.6800 0.01 0 370.2693 0.03 0 370.6276 0.03 0 371.0975 0.04 0 371.4320 0.07 1 371.7347 0.02 0 372.2604 0.03 0 372.8913 0.04 0 373.4394 0.09 1 374.2346 0.04 0 374.7844 0.05 0 375.3597 0.27 3 376.5058 0.08 1 377.3906 1.66 17 378.3153 0.16 2 378.7777 0.02 0 379.4172 0.05 0 380.3380 0.02 0 380.9752 0.02 0 381.7032 0.01 0 383.5322 0.04 0 385.2835 0.06 1 386.0151 0.01 0 387.4274 0.09 1 387.9232 0.05 0 388.4877 0.02 0 389.4651 0.08 1 390.3693 0.13 1 391.3486 2.76 28 392.3519 1.21 12 393.2979 0.22 2 393.6776 0.03 0 393.9967 0.02 0 394.4147 0.04 0 395.2110 0.02 0 395.6211 0.01 0 397.4661 0.02 0 398.0663 0.02 0 398.9714 0.01 0 399.4392 0.07 1 400.3781 0.05 0 400.6447 0.04 0 401.4735 0.12 1 402.4285 0.04 0 402.8358 0.01 0 403.0945 0.01 0 403.5019 0.04 0 404.3916 0.03 0 405.3502 0.49 5 406.4654 0.09 1 407.3651 0.09 1 407.9627 0.03 0 409.5946 0.01 0 410.3027 0.01 0 411.0317 0.01 0 411.4234 0.03 0 412.4782 0.06 1 413.4630 0.17 2 413.8317 0.02 0 414.3680 0.01 0 415.5191 0.10 1 416.1992 0.02 0 416.6926 0.01 0 417.4207 0.12 1 418.4715 0.02 0 419.2733 0.09 1 419.5863 0.04 0 420.2875 0.01 0 420.5894 0.02 0 420.9057 0.01 0 421.5415 0.03 0 422.2157 0.02 0 422.5385 0.01 0 423.7049 0.03 0 423.9030 0.01 0 425.2965 0.05 0 425.7249 0.02 0 426.2139 0.01 0 427.0771 0.04 0 427.4239 0.05 0 428.1017 0.03 0 428.4342 0.08 1 429.4030 1.31 13 430.2509 0.01 0 430.6023 0.04 0 431.3737 0.12 1 431.8385 0.02 0 432.5589 0.03 0 432.7729 0.01 0 433.3065 0.06 1 433.6180 0.03 0 434.3545 0.01 0 437.2338 0.02 0 437.8123 0.01 0 438.3525 0.02 0 438.8448 0.03 0 439.3563 0.02 0 440.7805 0.02 0 441.0683 0.02 0 441.4936 0.14 1 442.5903 0.03 0 443.3786 0.39 4 444.5796 0.11 1 445.4175 1.68 17 446.2700 0.07 1 447.2457 0.05 0 447.5736 0.05 0 448.3207 0.01 0 448.8598 0.03 0 449.2086 0.02 0 449.5797 0.01 0 450.0485 0.01 0 450.9062 0.02 0 451.1958 0.02 0 451.5366 0.01 0 453.3450 0.02 0 454.8127 0.01 0 455.4930 0.09 1 457.4652 0.11 1 458.5156 0.06 1 459.4138 3.43 34 460.4323 0.96 10 461.4092 0.20 2 462.4455 0.04 0 462.8043 0.01 0 463.3441 0.01 0 463.6628 0.02 0 463.8566 0.01 0 464.3292 0.02 0 464.8210 0.02 0 465.4657 0.05 0 467.0731 0.02 0 467.5210 0.07 1 468.1416 0.02 0 469.5078 0.04 0 470.1429 0.01 0 470.3525 0.01 0 471.4310 0.06 1 471.9206 0.03 0 472.6391 0.04 0 473.4488 0.82 8 474.4139 0.24 2 475.3838 0.06 1 475.6223 0.03 0 476.4162 0.03 0 476.6979 0.03 0 477.0149 0.02 0 477.5304 0.02 0 477.9674 0.06 1 478.3212 0.01 0 478.6702 0.05 0 479.0961 0.03 0 479.5508 0.07 1 480.2361 0.04 0 480.8205 0.02 0 481.4146 0.11 1 481.7990 0.04 0 482.2553 0.02 0 482.6013 0.03 0 483.6310 0.24 2 484.1980 0.03 0 484.6769 0.02 0 485.4794 0.18 2 486.0160 0.02 0 486.4565 0.01 0 487.4113 0.21 2 487.9705 0.03 0 488.3614 0.04 0 489.0391 0.02 0 489.7505 0.01 0 490.5421 0.01 0 490.9203 0.01 0 491.2824 0.01 0 492.1318 0.03 0 492.4250 0.03 0 492.6927 0.03 0 493.1012 0.04 0 493.4868 0.03 0 493.9251 0.03 0 494.4258 0.05 0 494.8274 0.02 0 495.1889 0.10 1 495.5585 0.10 1 496.0337 0.01 0 496.5841 0.11 1 497.4898 0.67 7 498.4803 0.14 1 499.4629 0.24 2 500.3623 0.05 0 500.9369 0.02 0 501.2842 0.01 0 502.0397 0.05 0 502.4047 0.01 0 503.0146 0.09 1 504.2664 0.04 0 504.5786 0.04 0 505.1469 0.04 0 505.9522 0.03 0 506.2516 0.02 0 506.8729 0.04 0 507.5102 0.03 0 507.8608 0.03 0 508.4005 0.04 0 508.8344 0.01 0 509.4798 0.08 1 509.9442 0.03 0 510.5112 0.05 0 511.5443 1.43 14 512.4844 0.13 1 513.4936 2.06 21 514.2545 0.11 1 515.5585 0.12 1 516.3820 0.06 1 517.3290 0.08 1 517.7039 0.06 1 518.2503 0.05 0 519.1845 0.04 0 519.5435 0.03 0 519.8431 0.03 0 520.5565 0.04 0 521.0075 0.06 1 521.3002 0.03 0 521.9575 0.05 0 522.4853 0.02 0 522.9619 0.04 0 523.5793 0.11 1 524.2064 0.02 0 524.7806 0.03 0 525.7437 0.05 0 526.4924 0.08 1 527.5195 3.33 33 528.5018 0.86 9 529.4379 0.24 2 529.8715 0.05 0 530.0844 0.03 0 530.4588 0.06 1 530.8124 0.02 0 531.0989 0.03 0 531.4189 0.03 0 531.9214 0.04 0 532.1503 0.02 0 533.2610 0.04 0 533.6130 0.03 0 533.9988 0.02 0 534.3269 0.02 0 535.4714 0.11 1 535.7499 0.06 1 536.4830 0.05 0 537.0529 0.01 0 537.4707 0.12 1 537.7717 0.04 0 538.2728 0.05 0 538.6186 0.03 0 539.5904 0.30 3 540.3221 0.06 1 541.4845 0.69 7 542.5157 0.42 4 543.5438 0.21 2 544.6873 0.03 0 545.1213 0.01 0 545.5938 0.05 0 545.9012 0.07 1 546.2776 0.06 1 546.9407 0.03 0 547.3156 0.02 0 547.8265 0.03 0 548.4304 0.05 0 549.6142 0.19 2 550.1653 0.09 1 550.5402 0.09 1 551.5719 0.67 7 553.4625 0.22 2 553.8775 0.06 1 555.4238 0.65 6 556.4622 0.12 1 557.7299 0.13 1 558.8550 0.16 2 559.8567 0.19 2 561.6055 0.16 2 563.8065 0.24 2 565.6930 1.37 14 566.6758 0.77 8 567.6346 3.89 39 569.5445 0.44 4 570.8685 0.02 0 571.6306 0.04 0 572.2887 0.05 0 572.9484 0.10 1 574.1349 0.17 2 574.7755 0.21 2 575.8035 0.22 2 576.8765 0.28 3 579.7291 1.09 11 581.6304 5.68 57 582.6749 11.60 116 583.6329 0.93 9 597.5869 99.97 999 598.9595 4.65 46 600.2889 1.54 15 601.1674 0.79 8 602.4233 0.46 5 603.3034 0.27 3 //