MassBank Record: CA000003



 Antheraxanthin; FAB-EBEB; MS2; m/z: 584.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000003
RECORD_TITLE: Antheraxanthin; FAB-EBEB; MS2; m/z: 584.42; [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: Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000003.jpg

CH$NAME: Antheraxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: C(C=C(C=CC=C(C=CC(O3)(C3(C)2)C(CC(C2)O)(C)C)C)C)=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 CH$LINK: CAS 25494-44-4 CH$LINK: LIPIDBANK VCA1012 CH$LINK: NIKKAJI J17.014C
AC$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 504.4592 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4592). set 999 for peak(m/z=584.4319,rel=5793).
PK$SPLASH: splash10-001i-2921160000-bf96fce42d0e97376b75 PK$NUM_PEAK: 622 PK$PEAK: m/z int. rel.int. 2.1891 0.01 1 4.2684 0.01 1 6.9166 0.01 1 8.2092 0.01 1 10.1287 0.01 1 14.0047 0.01 1 14.9931 0.06 3 22.8094 0.01 1 24.6559 0.01 1 25.9886 0.06 3 26.9878 0.50 29 27.9962 0.05 3 29.0006 0.50 29 30.0080 0.01 1 30.9918 0.07 4 31.2321 0.01 1 33.0053 0.01 1 36.9813 0.06 3 37.9721 0.13 8 38.9867 1.33 77 39.9949 0.17 10 40.3146 0.01 1 40.9952 2.66 154 42.0031 0.09 5 42.9767 4.75 275 43.9774 0.08 5 44.9786 0.12 7 46.9767 0.01 1 48.9550 0.03 2 49.9544 0.36 21 50.9705 0.94 54 51.9819 0.37 21 52.9754 1.46 85 53.4126 0.01 1 53.6452 0.01 1 54.0006 0.10 6 54.3340 0.01 1 54.9871 3.49 202 56.0015 0.10 6 57.0007 2.47 143 58.0047 0.04 2 58.9806 0.47 27 60.0052 0.02 1 60.9299 0.05 3 61.9483 0.20 12 62.9660 0.75 43 63.9531 0.14 8 64.9718 1.30 75 65.9809 0.23 13 66.3969 0.01 1 66.9876 2.23 129 67.9920 0.10 6 68.9912 2.61 151 70.0006 0.08 5 70.9777 0.66 38 71.9749 0.01 1 73.0000 0.05 3 73.9678 0.20 12 74.9660 0.23 13 75.9752 0.18 10 76.9732 3.75 217 77.9796 0.82 48 78.9851 3.83 222 79.9751 0.50 29 80.9904 3.26 189 81.9928 0.15 9 82.9953 1.49 86 83.9393 0.05 3 84.3376 0.01 1 84.9925 1.99 115 85.9870 0.07 4 86.3620 0.02 1 86.9760 0.44 25 87.5171 0.01 1 87.9662 0.06 3 88.9938 0.41 24 89.9848 0.15 9 90.9903 7.67 444 92.0022 0.76 44 93.0002 5.28 306 93.9895 0.27 16 94.5081 0.03 2 95.0106 4.10 238 95.9952 0.26 15 96.9998 0.60 35 97.9983 0.08 5 99.0208 0.16 9 100.0317 0.03 2 100.9726 0.07 4 101.2161 0.04 2 102.0096 0.42 24 103.0180 1.55 90 104.0089 0.60 35 105.0128 8.94 518 106.0087 1.02 59 107.0246 4.15 240 107.5249 0.05 3 108.0093 0.35 20 109.0158 2.57 149 110.0157 0.19 11 110.4068 0.01 1 111.0088 0.44 25 112.0415 0.05 3 113.0238 0.24 14 113.9922 0.15 9 114.9874 3.80 220 115.9928 1.46 85 116.9939 3.81 221 117.9938 0.80 46 118.9980 9.15 530 119.9965 1.10 64 120.9936 3.91 227 121.9693 0.52 30 122.9878 1.93 112 123.9805 0.18 10 124.9517 2.47 143 125.9987 0.24 14 126.9724 1.48 86 127.9761 4.28 248 128.9826 5.07 294 129.9874 2.09 121 130.9849 5.62 326 131.9850 1.09 63 132.9849 4.65 269 133.9889 0.52 30 134.9824 3.00 174 135.9814 1.01 59 136.9644 1.26 73 137.9631 0.14 8 138.9687 0.68 39 139.9301 0.21 12 140.9701 3.83 222 141.9776 3.55 206 142.9831 6.09 353 143.9883 2.25 130 145.0019 7.06 409 145.9988 0.73 42 146.9967 3.01 174 147.9868 0.34 20 148.9941 1.66 96 149.9890 0.37 21 150.9878 2.86 166 151.9965 1.89 110 153.0002 2.29 133 154.0062 1.29 75 155.0058 4.15 240 156.0152 2.91 169 157.0254 6.56 380 158.0276 1.38 80 159.0337 4.29 249 160.0317 0.60 35 161.0365 1.49 86 162.0361 0.51 30 163.0426 1.56 90 164.0289 0.42 24 165.0235 5.38 312 166.0398 1.29 75 167.0390 2.95 171 168.0404 1.38 80 169.0499 3.71 215 170.0523 1.66 96 171.0599 3.52 204 172.0698 1.03 60 173.0669 2.47 143 174.1038 0.46 27 175.0708 1.83 106 176.0309 0.42 24 177.0459 0.86 50 178.0375 1.82 105 179.0282 3.08 178 180.0377 2.56 148 181.0463 6.00 348 182.0496 1.47 85 183.0520 3.78 219 184.0672 0.99 57 185.0603 1.98 115 186.0449 0.46 27 187.0514 1.12 65 188.0448 0.25 14 189.0359 1.67 97 190.0548 0.67 39 191.0303 1.57 91 192.0322 1.02 59 193.0362 3.44 199 194.0529 1.29 75 195.0474 3.36 195 196.0394 0.95 55 197.0624 3.21 186 198.0480 0.71 41 199.0508 1.42 82 200.0404 0.27 16 201.0672 0.91 53 202.0334 0.82 48 203.0460 1.47 85 204.0607 0.59 34 205.0468 1.34 78 206.0410 0.99 57 207.0587 2.89 167 208.0663 1.11 64 209.0605 2.32 134 210.0705 0.61 35 211.0780 1.64 95 212.0783 0.39 23 213.0683 0.80 46 214.0925 0.24 14 215.0681 1.16 67 216.0748 0.46 27 217.0605 1.23 71 218.0636 0.51 30 219.0702 1.56 90 220.0864 0.75 43 221.0877 3.98 231 222.0972 0.64 37 223.1040 1.58 92 224.1097 0.45 26 225.1066 0.89 52 226.0930 0.37 21 227.1232 0.57 33 228.1012 0.40 23 229.0997 0.92 53 230.0986 0.38 22 231.1031 0.91 53 232.1252 0.50 29 233.1168 1.19 69 234.1351 0.78 45 235.1198 1.23 71 236.0987 0.33 19 237.1135 0.90 52 238.1179 0.31 18 239.1195 0.73 42 240.1340 0.25 14 241.0836 0.53 31 242.1050 0.25 14 243.1081 0.70 41 244.1224 0.34 20 245.1526 0.63 37 246.1071 0.42 24 247.1163 1.02 59 248.1444 0.33 19 249.1232 0.70 41 250.1256 0.27 16 251.1735 0.50 29 252.1268 0.34 20 253.1302 0.54 31 254.1262 0.18 10 255.1396 0.54 31 256.1565 0.20 12 257.1280 0.81 47 258.1335 0.33 19 259.1440 0.72 42 260.1408 0.28 16 261.1394 0.64 37 262.1508 0.23 13 263.1673 0.52 30 264.1949 0.28 16 265.2057 0.44 25 266.2199 0.25 14 267.1907 0.34 20 268.1149 0.18 10 269.1768 0.44 25 270.1797 0.18 10 271.1782 0.71 41 272.1754 0.37 21 273.1666 0.44 25 274.1956 0.40 23 275.2009 0.55 32 276.1368 0.15 9 277.2122 0.40 23 278.0814 0.12 7 279.1604 0.31 18 280.2538 0.08 5 281.1706 0.34 20 282.1926 0.20 12 283.1866 0.50 29 284.1997 0.26 15 285.2099 0.59 34 286.1937 0.54 31 287.1903 0.63 37 288.2076 0.16 9 289.1984 0.38 22 290.1048 0.15 9 291.2120 0.21 12 292.2034 0.13 8 293.1841 0.18 10 293.5397 0.04 2 294.1101 0.07 4 295.2181 0.24 14 296.2355 0.14 8 297.1983 0.57 33 298.2020 0.31 18 299.1668 0.96 56 300.1647 0.15 9 301.1770 0.26 15 302.2633 0.12 7 303.2163 0.28 16 304.2183 0.20 12 305.2079 0.18 10 306.1207 0.04 2 307.1909 0.22 13 308.1968 0.07 4 309.1605 0.21 12 310.1763 0.18 10 311.1514 0.52 30 312.1975 0.59 34 313.2155 0.31 18 314.2479 0.11 6 315.2270 0.20 12 315.6017 0.04 2 316.2047 0.06 3 316.5574 0.01 1 317.2597 0.22 13 318.1276 0.12 7 319.2098 0.16 9 320.2639 0.05 3 321.1669 0.19 11 322.2466 0.10 6 323.2051 0.21 12 323.6671 0.03 2 324.2222 0.14 8 325.1873 0.95 55 326.2679 0.08 5 327.1766 0.12 7 328.2292 0.06 3 329.2408 0.11 6 329.6986 0.03 2 330.2669 0.08 5 331.2426 0.12 7 332.1427 0.11 6 333.2183 0.13 8 334.2925 0.08 5 334.6148 0.04 2 335.2621 0.24 14 336.2294 0.15 9 337.2679 0.56 32 338.2040 0.12 7 338.6382 0.02 1 339.2429 0.16 9 340.1683 0.04 2 340.6231 0.02 1 341.2375 0.12 7 342.2185 0.05 3 343.2470 0.11 6 344.2725 0.09 5 345.2176 0.12 7 346.2435 0.05 3 347.2411 0.17 10 347.8814 0.04 2 348.2767 0.12 7 349.2904 0.25 14 350.1936 0.16 9 351.2503 0.39 23 352.2376 5.94 344 353.2883 0.27 16 354.1604 0.07 4 354.8062 0.02 1 355.3792 0.05 3 356.2690 0.06 3 357.2997 0.13 8 358.3085 0.05 3 359.2747 0.17 10 360.2679 0.10 6 361.3073 0.24 14 362.3275 0.19 11 363.3071 0.42 24 364.2837 0.37 21 365.2715 1.20 70 366.2309 0.03 2 367.0700 0.04 2 367.4628 0.03 2 367.8080 0.02 1 368.9451 0.04 2 369.9510 0.02 1 370.3359 0.06 3 370.6005 0.03 2 371.2944 0.12 7 372.3117 0.17 10 373.2657 0.17 10 374.3419 0.14 8 375.2676 0.30 17 376.3076 0.60 35 377.2768 0.25 14 378.2902 0.40 23 379.2466 0.20 12 380.2253 0.05 3 381.2787 0.08 5 382.0612 0.03 2 383.0007 0.05 3 384.5646 0.04 2 385.3586 0.10 6 385.7136 0.05 3 386.3445 0.16 9 387.4049 0.26 15 388.3355 0.34 20 389.3185 0.40 23 390.3017 0.06 3 391.3056 0.39 23 391.9495 0.06 3 392.3604 0.06 3 393.2899 0.03 2 393.9197 0.02 1 394.4576 0.02 1 395.3509 0.03 2 396.3856 0.03 2 397.2679 0.09 5 398.2520 0.10 6 398.6616 0.02 1 399.2823 0.10 6 399.7808 0.02 1 400.4984 0.05 3 401.3098 0.12 7 402.3245 1.18 68 403.3329 0.56 32 404.3463 4.37 253 405.3598 0.09 5 405.7871 0.05 3 406.3400 0.06 3 407.2043 0.05 3 408.1593 0.03 2 408.7537 0.02 1 409.2611 0.06 3 409.7749 0.03 2 410.4156 0.05 3 411.3165 0.09 5 412.2841 0.09 5 413.3882 0.07 4 414.3465 0.10 6 415.3588 0.11 6 416.3839 0.17 10 417.3329 0.31 18 418.3868 0.06 3 419.3170 0.44 25 420.1616 0.03 2 420.7220 0.01 1 421.4031 0.03 2 422.3257 0.05 3 422.6163 0.02 1 423.3737 0.06 3 423.9312 0.02 1 424.3537 0.06 3 425.3765 0.16 9 426.3718 0.17 10 427.3890 0.04 2 428.3636 0.13 8 428.8445 0.04 2 429.3858 0.07 4 430.3287 0.18 10 431.3639 0.83 48 432.3229 1.62 94 433.3820 0.13 8 434.2999 0.04 2 434.9288 0.02 1 435.3688 0.04 2 436.1534 0.04 2 437.3607 0.09 5 438.3345 2.15 125 439.3101 0.11 6 440.4398 0.06 3 441.3488 0.10 6 441.9590 0.02 1 442.4151 0.04 2 443.3290 0.05 3 443.6883 0.02 1 444.2986 0.11 6 444.7294 0.01 1 445.3510 0.19 11 446.3208 0.05 3 447.3209 0.09 5 448.3067 0.05 3 449.0287 0.03 2 449.4214 0.08 5 449.7204 0.03 2 450.3439 0.04 2 451.3825 0.12 7 452.2016 0.06 3 452.4164 0.03 2 452.7186 0.02 1 453.3804 0.05 3 453.6795 0.02 1 454.1218 0.03 2 454.5529 0.03 2 455.4216 0.08 5 455.9276 0.02 1 456.8426 0.10 6 457.4998 0.06 3 458.1682 0.09 5 458.5327 0.05 3 459.3555 0.06 3 459.7837 0.03 2 460.3933 0.05 3 461.2843 0.04 2 462.0587 0.05 3 463.3196 0.06 3 464.3756 0.36 21 465.3315 0.17 10 465.7371 0.05 3 466.2747 0.03 2 467.1400 0.04 2 468.4461 0.07 4 469.3418 0.11 6 470.1580 0.06 3 470.8279 0.04 2 471.5439 0.09 5 472.0436 0.06 3 472.6929 0.08 5 473.4075 0.17 10 474.8319 0.25 14 475.9605 0.13 8 477.4076 0.29 17 478.3182 0.14 8 478.5586 0.08 5 479.3706 0.09 5 480.1524 0.02 1 480.5808 0.01 1 481.0617 0.03 2 481.3929 0.05 3 481.8579 0.04 2 482.1064 0.02 1 482.7243 0.05 3 483.4521 0.10 6 489.3978 0.73 42 490.3571 0.65 38 491.4294 2.42 140 492.4334 1.39 81 493.0714 0.17 10 493.8527 0.14 8 494.2967 0.06 3 494.7534 0.07 4 495.4473 0.06 3 496.4213 0.06 3 496.8112 0.03 2 497.3556 0.04 2 498.4045 0.06 3 499.4057 0.07 4 499.7368 0.02 1 500.4803 0.04 2 500.9467 0.02 1 502.4211 0.17 10 502.6902 0.09 5 504.4592 17.24 999 505.5118 0.28 16 506.3272 0.08 5 507.3178 0.04 2 508.4360 0.05 3 509.7246 0.07 4 510.4032 0.06 3 511.3352 0.10 6 511.6219 0.04 2 512.5349 0.05 3 513.2932 0.04 2 513.6262 0.02 1 513.9975 0.04 2 514.2700 0.02 1 515.1591 0.02 1 516.4317 0.07 4 517.2257 0.01 1 517.6943 0.05 3 518.3311 0.03 2 518.7647 0.03 2 519.0919 0.01 1 519.4255 0.02 1 519.6828 0.01 1 520.1752 0.02 1 520.6533 0.03 2 521.3316 0.04 2 521.9623 0.02 1 522.7868 0.02 1 523.4477 0.08 5 523.8766 0.02 1 524.4899 0.12 7 525.4878 0.11 6 526.4443 0.42 24 527.3597 0.06 3 528.5245 0.07 4 528.7772 0.03 2 529.5687 0.06 3 530.5016 0.05 3 531.3583 0.02 1 531.8670 0.05 3 532.8192 0.05 3 533.1593 0.02 1 533.5758 0.05 3 533.9478 0.03 2 534.4534 0.02 1 534.7411 0.03 2 535.1052 0.02 1 535.6425 0.06 3 536.4963 0.02 1 537.3326 0.05 3 537.6539 0.07 4 538.4680 0.05 3 539.4030 0.14 8 540.4478 0.32 19 541.5419 0.28 16 542.5057 0.08 5 543.2103 0.03 2 543.6096 0.03 2 543.9468 0.02 1 544.4924 0.04 2 544.9696 0.01 1 545.7236 0.03 2 546.3599 0.02 1 546.7131 0.02 1 547.5499 0.07 4 548.5999 0.19 11 549.4272 0.06 3 550.3612 0.07 4 551.5355 0.54 31 552.2882 0.05 3 552.6876 0.05 3 553.5120 0.18 10 554.5353 0.24 14 555.5745 0.25 14 556.6648 0.22 13 559.0779 0.16 9 561.6094 0.21 12 565.5065 0.62 36 566.5759 9.87 572 567.5308 1.07 62 568.5017 0.85 49 569.5252 9.68 561 570.6124 0.25 14 584.4319 99.97 999 //