MassBank Record: CA000021



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

ACCESSION: CA000021
RECORD_TITLE: Capsorubin; 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: 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] CA000021.jpg

CH$NAME: Capsorubin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O4 CH$EXACT_MASS: 600.41786 CH$SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C=CC(=O)C(C(C)(C)1)(C)CC(C1)O)C)C CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34?,39-,40-/m0/s1 CH$LINK: CAS 470-38-2 CH$LINK: KEGG C08585 CH$LINK: LIPIDBANK VCA0046 CH$LINK: NIKKAJI J5.936F CH$LINK: PUBCHEM 10778
AC$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 109.0739 MS$FOCUSED_ION: PRECURSOR_M/Z 600.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0739). set 999 for peak(m/z=600.3325,rel=6443).
PK$SPLASH: splash10-0udi-3920018000-e4178607c8b0db62a5ec PK$NUM_PEAK: 712 PK$PEAK: m/z int. rel.int. 14.0293 0.01 1 15.0413 0.06 4 26.0488 0.03 2 27.0470 0.44 28 28.0524 0.04 3 29.0519 0.36 23 31.0411 0.06 4 37.0291 0.04 3 38.0417 0.09 6 39.0474 0.60 39 39.6049 0.01 1 40.0585 0.08 5 41.0523 1.53 99 42.0416 0.04 3 43.0329 1.94 125 44.0271 0.03 2 45.0240 0.05 3 49.0041 0.01 1 50.0285 0.11 7 51.0359 0.26 17 52.0316 0.12 8 53.0270 0.61 39 54.0601 0.05 3 55.0355 1.81 117 56.0327 0.04 3 57.0460 0.59 38 57.5272 0.01 1 59.0217 0.09 6 61.0149 0.02 1 62.0348 0.07 5 63.0188 0.19 12 63.7012 0.01 1 63.9969 0.04 3 64.2305 0.01 1 65.0242 0.39 25 66.0206 0.08 5 67.0260 0.91 59 67.6372 0.01 1 68.0062 0.06 4 69.0117 2.02 130 70.0376 0.04 3 70.4380 0.02 1 71.0134 1.03 66 72.9390 0.01 1 74.0168 0.07 5 75.0074 0.10 6 75.5945 0.01 1 76.0234 0.06 4 77.0218 1.51 97 78.0220 0.30 19 79.0226 1.39 90 80.0275 0.18 12 81.0341 1.21 78 82.0144 0.11 7 83.0414 12.10 780 84.0339 0.11 7 85.0532 2.12 137 85.5223 0.01 1 86.0148 0.03 2 87.0045 0.07 5 87.9062 0.03 2 89.0291 0.12 8 89.5328 0.02 1 90.0711 0.08 5 91.0408 2.89 186 92.0319 0.35 23 92.6320 0.02 1 93.0458 1.62 104 93.5297 0.02 1 94.0237 0.12 8 95.0379 1.37 88 96.0163 0.12 8 97.0326 0.62 40 98.0469 0.03 2 99.0192 0.51 33 99.4479 0.01 1 100.0433 0.02 1 101.0278 0.05 3 101.6529 0.02 1 102.0630 0.20 13 103.0599 0.61 39 103.6553 0.01 1 104.0377 0.32 21 105.0538 3.18 205 106.0633 0.23 15 106.4881 0.01 1 107.0635 1.36 88 108.0119 0.25 16 109.0739 15.50 999 110.0547 0.17 11 110.5182 0.01 1 111.0442 0.40 26 111.5834 0.01 1 111.9422 0.04 3 112.1089 0.02 1 113.0155 0.14 9 113.6117 0.02 1 114.0993 0.08 5 114.3063 0.04 3 115.0486 1.87 121 116.0420 0.62 40 117.0398 1.89 122 118.0405 0.36 23 119.0428 3.19 206 119.5488 0.02 1 120.0394 0.26 17 121.0260 1.93 124 122.0255 0.20 13 123.0336 0.52 34 123.9525 0.06 4 125.0397 3.26 210 126.0131 0.10 6 127.0514 2.37 153 128.0201 2.20 142 129.0321 2.46 159 130.0338 1.08 70 130.5112 0.03 2 131.0354 2.35 151 132.0193 0.52 34 133.0437 1.43 92 134.0125 0.16 10 135.0088 1.04 67 135.9565 0.10 6 137.0282 0.33 21 138.0451 0.05 3 139.0088 0.34 22 140.0250 0.14 9 141.0350 1.74 112 142.0402 1.63 105 143.0348 2.89 186 144.0421 1.02 66 145.0432 4.22 272 146.0187 0.46 30 147.0351 1.35 87 148.0303 0.16 10 149.0518 0.40 26 150.0238 0.09 6 151.0398 0.52 34 152.0538 0.71 46 153.0480 1.15 74 154.0624 0.66 43 155.0614 1.65 106 156.0777 1.08 70 157.0711 2.63 170 158.0534 0.78 50 159.0604 6.96 449 160.0459 0.28 18 161.0817 0.79 51 162.1274 0.08 5 163.0779 0.20 13 164.0682 0.13 8 165.0970 1.94 125 166.1024 0.65 42 167.1012 1.23 79 168.1023 0.51 33 169.0981 1.55 100 170.1158 0.55 35 171.1088 1.15 74 172.0898 0.46 30 173.1062 1.05 68 174.1067 0.11 7 174.4661 0.02 1 175.1352 0.22 14 176.0994 0.23 15 176.5818 0.02 1 177.0885 0.23 15 178.1010 0.84 54 179.0945 1.36 88 180.1069 0.51 33 181.1002 1.25 81 181.5721 0.05 3 182.1064 0.65 42 183.1010 1.27 82 184.0949 0.43 28 184.6011 0.03 2 185.0954 1.19 77 186.1194 0.24 15 187.1152 0.42 27 188.1161 0.11 7 189.1100 0.50 32 190.1153 0.19 12 190.5258 0.04 3 191.0906 0.65 42 192.0909 0.46 30 193.0858 1.08 70 194.0812 0.60 39 195.0787 1.79 115 196.0997 0.52 34 197.0908 1.53 99 198.0946 0.37 24 199.0913 0.64 41 200.1193 0.11 7 201.0788 0.24 15 202.1017 0.33 21 202.4736 0.06 4 203.0914 0.48 31 204.1001 0.20 13 205.1186 0.57 37 206.0714 0.41 26 207.0862 0.83 53 208.0970 0.44 28 209.0898 1.61 104 210.1032 0.32 21 211.0862 0.83 53 212.1067 0.14 9 212.4480 0.05 3 213.0891 0.41 26 214.0704 0.08 5 215.0955 0.44 28 216.0932 0.18 12 217.1363 0.47 30 218.1165 0.20 13 219.1078 0.61 39 220.1214 0.30 19 221.1277 2.09 135 222.1406 0.35 23 223.1198 0.84 54 224.1476 0.20 13 225.1199 0.53 34 226.1190 0.20 13 227.1606 0.26 17 228.1590 0.14 9 228.5526 0.03 2 229.1190 0.43 28 230.0949 0.18 12 231.1631 0.40 26 232.1258 0.20 13 233.1316 0.42 27 234.1897 0.24 15 235.1485 0.70 45 236.1669 0.34 22 237.1359 0.74 48 238.1598 0.16 10 239.1513 0.34 22 240.1151 0.11 7 240.5566 0.02 1 241.1698 0.19 12 242.1640 0.14 9 243.1742 0.35 23 244.1629 0.14 9 245.1379 0.30 19 246.1976 0.16 10 247.1374 0.35 23 248.1775 0.16 10 249.1805 0.53 34 250.1666 0.13 8 251.1593 0.30 19 252.1304 0.14 9 253.1818 0.12 8 254.1410 0.05 3 255.1743 0.16 10 256.1498 0.09 6 256.4667 0.04 3 257.1681 0.20 13 258.1772 0.16 10 259.1770 0.32 21 260.2401 0.17 11 260.5788 0.03 2 261.1858 0.33 21 262.1617 0.14 9 263.1755 0.38 24 264.2321 0.13 8 265.1947 0.20 13 265.7743 0.03 2 266.2550 0.07 5 267.1617 0.11 7 268.0796 0.03 2 269.1692 0.21 14 270.1096 0.11 7 271.2077 0.25 16 272.1613 0.10 6 273.1782 0.67 43 274.1544 0.09 6 275.2049 0.38 24 276.1454 0.11 7 277.2265 0.15 10 278.1919 0.05 3 279.1464 0.06 4 280.3138 0.06 4 281.2263 0.14 9 282.1610 0.06 4 282.5773 0.01 1 283.2332 0.12 8 284.2395 0.06 4 284.6733 0.02 1 285.1876 0.19 12 285.6989 0.02 1 286.2117 0.12 8 286.6363 0.02 1 287.2172 0.28 18 288.1897 0.09 6 288.5103 0.04 3 289.2383 0.22 14 290.2271 0.08 5 291.1498 0.12 8 292.1581 0.06 4 293.1176 0.15 10 293.9918 0.10 6 294.2729 0.04 3 294.5934 0.02 1 295.2314 0.10 6 295.6310 0.02 1 296.2628 0.04 3 297.1776 0.13 8 297.6627 0.02 1 298.2364 0.10 6 299.2148 0.27 17 300.2282 0.11 7 301.1991 0.28 18 302.2320 0.13 8 303.1718 0.20 13 303.6306 0.04 3 304.1671 0.03 2 305.2086 0.07 5 305.6787 0.02 1 306.2519 0.06 4 307.2209 0.06 4 308.0208 0.03 2 308.3217 0.02 1 308.6845 0.01 1 309.1122 0.06 4 309.4339 0.02 1 309.9663 0.03 2 310.5114 0.01 1 311.2119 0.14 9 312.1298 0.08 5 313.1984 0.13 8 313.6662 0.02 1 314.2022 0.06 4 315.2428 0.16 10 316.2598 0.03 2 317.2262 0.15 10 318.2626 0.04 3 319.1865 0.08 5 320.3107 0.04 3 321.2700 0.10 6 322.0816 0.05 3 322.3247 0.02 1 322.5217 0.01 1 323.2303 0.08 5 324.2552 0.05 3 325.1469 0.10 6 326.1516 0.07 5 327.1755 0.07 5 327.7098 0.01 1 328.2219 0.04 3 329.2828 0.04 3 329.8905 0.02 1 330.2628 0.04 3 331.2112 0.10 6 332.2870 0.03 2 333.3488 0.10 6 333.7181 0.01 1 334.4171 0.02 1 334.8549 0.01 1 335.2849 0.05 3 335.9968 0.01 1 336.4141 0.04 3 336.8155 0.02 1 337.3954 0.03 2 338.2524 0.03 2 339.3500 0.05 3 340.0882 0.02 1 340.9363 0.04 3 341.3008 0.06 4 341.5665 0.02 1 342.4260 0.02 1 343.2824 0.07 5 344.1612 0.03 2 344.4064 0.01 1 345.2233 0.07 5 346.2314 0.05 3 347.3177 0.13 8 348.3183 0.04 3 349.2568 0.05 3 350.1476 0.02 1 351.2793 0.15 10 352.3060 0.05 3 353.2435 0.32 21 353.7330 0.03 2 354.2832 0.04 3 354.4937 0.02 1 355.2881 0.04 3 356.1128 0.03 2 357.3045 0.05 3 358.0210 0.03 2 358.2971 0.03 2 359.2818 0.09 6 360.2842 0.04 3 361.2277 0.07 5 362.4539 0.03 2 363.2508 0.06 4 364.2618 0.09 6 365.2889 0.16 10 366.1304 0.05 3 366.4144 0.03 2 367.2982 0.05 3 367.9604 0.01 1 368.3785 0.02 1 369.2068 0.03 2 370.0687 0.02 1 370.6497 0.01 1 371.2116 0.03 2 372.0019 0.03 2 372.4011 0.04 3 373.3145 0.08 5 374.2855 0.05 3 375.2023 0.07 5 375.5537 0.02 1 376.3029 0.03 2 377.2104 0.11 7 377.6993 0.02 1 378.3114 0.13 8 379.2591 0.23 15 380.2692 0.06 4 381.1473 0.04 3 381.6375 0.01 1 382.5779 0.01 1 383.2933 0.01 1 384.2196 0.02 1 385.0693 0.02 1 385.4622 0.02 1 386.4079 0.02 1 387.2770 0.04 3 388.3588 0.02 1 388.7663 0.01 1 389.2697 0.07 5 390.2190 0.10 6 391.3044 0.21 14 392.3147 0.22 14 393.1861 0.08 5 394.0959 0.01 1 395.2954 0.01 1 396.3750 0.01 1 397.2932 0.05 3 398.0643 0.01 1 398.5155 0.01 1 398.8851 0.02 1 399.4771 0.03 2 400.1860 0.04 3 400.4693 0.02 1 400.8182 0.01 1 401.1270 0.02 1 401.6248 0.01 1 402.0714 0.01 1 403.3008 0.04 3 404.1221 0.03 2 405.1708 0.01 1 405.8946 0.01 1 406.3990 0.04 3 409.3799 0.03 2 410.2289 0.02 1 411.2672 0.03 2 411.5316 0.01 1 412.4386 0.02 1 413.3451 0.04 3 413.8346 0.02 1 414.1066 0.01 1 415.3306 0.07 5 416.1579 0.01 1 416.8364 0.02 1 417.2557 0.11 7 417.5886 0.04 3 418.3681 0.09 6 419.3013 0.24 15 420.2378 0.04 3 420.7037 0.01 1 421.1424 0.01 1 421.5763 0.02 1 422.1287 0.02 1 422.4906 0.01 1 423.0831 0.01 1 423.5988 0.02 1 424.2778 0.02 1 424.6046 0.01 1 425.4038 0.03 2 426.0318 0.02 1 426.3858 0.03 2 427.3503 0.11 7 427.8373 0.02 1 428.1770 0.05 3 428.4333 0.03 2 429.3243 0.17 11 430.2984 0.18 12 431.2492 0.09 6 432.3106 0.12 8 433.2344 0.04 3 434.3760 0.04 3 435.1623 0.02 1 435.4377 0.01 1 436.1199 0.02 1 436.9192 0.01 1 437.3436 0.01 1 438.1573 0.03 2 438.5290 0.01 1 439.0175 0.01 1 439.4357 0.01 1 440.2928 0.01 1 441.1628 0.01 1 441.5506 0.03 2 442.3694 0.03 2 443.4464 0.10 6 444.2990 0.42 27 445.2848 1.71 110 446.1776 0.20 13 447.0674 0.24 15 447.9925 0.03 2 448.6498 0.01 1 448.9305 0.01 1 450.2149 0.01 1 450.7794 0.01 1 452.0881 0.01 1 452.3399 0.01 1 452.7281 0.01 1 453.2093 0.01 1 453.6489 0.02 1 454.1429 0.02 1 454.9242 0.04 3 455.3815 0.04 3 456.2816 0.03 2 456.6233 0.01 1 457.2331 0.06 4 457.6503 0.02 1 458.3612 0.04 3 459.3257 0.11 7 460.3449 0.05 3 460.7462 0.01 1 461.2309 0.01 1 461.6033 0.01 1 462.0031 0.01 1 462.4365 0.04 3 463.0000 0.01 1 463.5266 0.02 1 464.0548 0.02 1 464.5911 0.01 1 465.4019 0.02 1 465.7424 0.02 1 466.2090 0.01 1 466.8182 0.03 2 467.4098 0.01 1 467.6566 0.01 1 468.2835 0.03 2 469.2648 0.03 2 469.9014 0.02 1 470.2991 0.03 2 471.3463 0.09 6 472.3968 0.36 23 473.2822 3.27 211 474.1564 0.10 6 474.7836 0.05 3 475.4317 0.05 3 476.1039 0.03 2 476.5098 0.03 2 476.9318 0.04 3 477.3185 0.02 1 477.7485 0.02 1 478.0036 0.01 1 478.4561 0.02 1 479.1959 0.03 2 479.7142 0.01 1 480.1636 0.03 2 480.5215 0.02 1 481.1891 0.03 2 481.4572 0.02 1 482.2404 0.01 1 482.5422 0.02 1 482.9788 0.01 1 483.7590 0.01 1 483.9949 0.01 1 484.4428 0.04 3 485.2584 0.05 3 486.1495 0.12 8 486.4288 0.04 3 486.9057 0.03 2 487.3200 0.03 2 487.6684 0.02 1 488.3718 0.25 16 488.9852 0.02 1 489.4943 0.02 1 490.5479 0.04 3 490.8113 0.02 1 491.1084 0.01 1 491.3863 0.01 1 492.1990 0.03 2 492.6649 0.03 2 493.3556 0.04 3 494.2227 0.06 4 494.7021 0.02 1 495.3756 0.03 2 495.8359 0.02 1 496.3218 0.01 1 496.9809 0.04 3 497.5359 0.02 1 498.1790 0.02 1 498.6859 0.02 1 499.3146 0.03 2 499.6820 0.02 1 500.4327 0.03 2 501.3230 0.02 1 501.8861 0.01 1 502.4846 0.04 3 502.7204 0.01 1 503.5066 0.02 1 504.6539 0.02 1 505.5991 0.02 1 505.8831 0.02 1 506.5571 0.01 1 507.4125 0.07 5 508.3691 0.61 39 509.3578 0.02 1 510.1492 0.02 1 510.5955 0.01 1 511.3355 0.03 2 512.3084 0.04 3 512.5573 0.02 1 513.4162 0.07 5 513.7245 0.04 3 514.3667 0.44 28 515.3286 0.25 16 515.8279 0.02 1 516.6501 0.02 1 516.9232 0.01 1 517.2829 0.01 1 518.1871 0.01 1 519.2985 0.04 3 520.2719 0.21 14 521.3585 0.07 5 522.3797 0.01 1 522.9360 0.02 1 524.4911 0.01 1 525.1197 0.02 1 525.7418 0.03 2 526.3190 0.08 5 527.3261 0.02 1 528.3813 0.09 6 529.2778 0.03 2 529.5953 0.01 1 529.9466 0.01 1 530.5048 0.01 1 530.9234 0.01 1 531.9836 0.02 1 532.5740 0.01 1 533.5428 0.01 1 533.9808 0.01 1 534.7990 0.01 1 535.6397 0.01 1 535.9510 0.01 1 536.4612 0.01 1 537.5314 0.01 1 538.4830 0.01 1 538.7798 0.01 1 539.3752 0.04 3 539.7555 0.01 1 540.2819 0.05 3 541.0009 0.03 2 541.3154 0.05 3 541.6750 0.01 1 542.2303 0.09 6 542.5369 0.04 3 543.3201 0.08 5 544.2142 0.07 5 544.8434 0.02 1 545.1180 0.02 1 546.1406 0.02 1 547.6609 0.02 1 549.1525 0.01 1 549.5475 0.01 1 550.8995 0.01 1 551.3989 0.02 1 552.0526 0.02 1 552.5472 0.03 2 553.5477 0.03 2 554.1146 0.03 2 554.8792 0.03 2 555.3818 0.05 3 555.7208 0.01 1 556.2524 0.06 4 556.5624 0.02 1 557.4235 0.23 15 558.3214 0.01 1 558.6508 0.03 2 559.2902 0.03 2 559.9296 0.03 2 560.4709 0.02 1 560.8116 0.01 1 561.4559 0.02 1 561.9025 0.01 1 562.9357 0.03 2 563.4644 0.02 1 564.2148 0.02 1 564.7515 0.03 2 565.2979 0.03 2 565.9609 0.04 3 567.4114 0.19 12 568.5522 0.02 1 569.1620 0.04 3 569.6241 0.02 1 570.3013 0.07 5 571.3492 0.39 25 574.5335 0.28 18 576.4308 0.34 22 578.6349 0.24 15 582.4031 5.73 369 583.3441 0.33 21 584.2514 0.32 21 585.3932 0.53 34 586.5013 0.11 7 590.0184 0.22 14 600.3325 99.97 999 602.3900 2.86 184 603.3636 1.31 84 604.6451 0.66 43 //