MassBank Record: CA000079



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

ACCESSION: CA000079
RECORD_TITLE: Mutatoxanthin; 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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000079.jpg

CH$NAME: Mutatoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1 CH$LINK: CAS 31661-06-0 SP$SCIENTIFIC_NAME: Capsicum annuum L. SP$NAME: red paprika SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum SP$LINK: NCBI-TAXONOMY 4072
AC$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 504.4802 MS$FOCUSED_ION: PRECURSOR_M/Z 584.42 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4802). set 999 for peak(m/z=584.3780,rel=1401).
PK$SPLASH: splash10-0fsl-2920020000-25b7be93ebdda05fa521 PK$NUM_PEAK: 572 PK$PEAK: m/z int. rel.int. 13.0247 0.01 0 14.0231 0.03 0 15.0349 0.21 3 18.9470 0.01 0 22.9965 0.04 1 25.0321 0.03 0 26.0250 0.24 3 27.0352 1.99 28 28.0433 0.18 3 29.0466 2.44 34 30.0479 0.04 1 31.0326 0.37 5 36.0114 0.01 0 37.0290 0.19 3 37.3213 0.01 0 38.0273 0.53 7 38.3404 0.01 0 39.0409 5.44 76 40.0449 0.70 10 41.0556 10.82 152 42.0545 0.32 4 43.0423 18.41 258 44.0496 0.29 4 44.6192 0.01 0 45.0485 0.46 6 46.9748 0.01 0 48.1401 0.01 0 49.0396 0.08 1 49.4041 0.02 0 50.0357 1.37 19 51.0388 3.53 49 52.0466 1.32 19 53.0555 6.52 91 54.0616 0.33 5 55.0696 15.80 222 56.0649 0.39 5 57.0869 11.88 167 58.0862 0.14 2 59.0708 2.24 31 59.5478 0.03 0 60.0709 0.03 0 60.4143 0.01 0 61.0389 0.13 2 61.3383 0.01 0 62.0473 0.82 11 63.0521 2.69 38 64.0487 0.59 8 65.0607 5.71 80 66.0643 1.01 14 67.0744 10.75 151 68.0809 0.55 8 69.0785 12.00 168 70.0785 0.29 4 70.5219 0.02 0 71.0655 2.98 42 71.5526 0.01 0 72.0713 0.06 1 73.0766 0.07 1 74.0339 0.64 9 75.0678 1.10 15 76.0482 0.74 10 77.0614 17.36 243 78.0687 3.28 46 79.0739 16.20 227 80.0715 2.74 38 81.0878 16.61 233 81.6773 0.03 0 82.0832 0.78 11 82.5424 0.03 0 83.0894 6.65 93 84.0678 0.24 3 85.0860 9.92 139 86.0576 0.38 5 87.0651 0.69 10 87.5865 0.01 0 88.0550 0.20 3 89.0956 1.82 26 90.0972 0.77 11 91.0890 38.28 537 92.0953 3.70 52 93.1038 27.56 386 94.1052 2.00 28 95.1109 22.20 311 96.0953 1.39 19 97.1024 3.03 42 98.0842 0.27 4 98.5333 0.02 0 99.1008 0.47 7 100.0632 0.14 2 101.0757 0.60 8 101.3898 0.12 2 102.0929 1.76 25 103.0942 6.38 89 104.1070 2.89 41 105.1092 46.09 646 106.1161 5.22 73 107.1247 21.73 305 108.1180 2.30 32 109.1224 13.84 194 109.6259 0.06 1 110.1201 0.94 13 110.5867 0.04 1 111.1069 2.12 30 112.0855 0.15 2 113.1007 0.54 8 114.0895 0.67 9 115.0840 18.53 260 116.0998 7.04 99 117.0961 19.62 275 118.0980 4.43 62 119.1057 47.59 667 120.1120 6.06 85 121.1099 21.57 302 122.0992 3.33 47 123.0998 10.48 147 124.0876 1.09 15 125.0767 15.78 221 126.0785 1.10 15 127.0745 6.83 96 128.0775 21.23 298 129.0789 25.74 361 130.0873 10.37 145 131.0927 28.22 396 132.0936 6.31 88 133.1043 25.59 359 134.1032 3.29 46 135.0947 16.32 229 136.0931 6.05 85 137.0904 7.08 99 138.0902 0.76 11 139.0752 3.37 47 140.0802 1.24 17 141.0746 18.30 257 142.0846 16.96 238 143.0928 31.62 443 144.0991 10.72 150 145.1079 35.99 505 146.1031 4.27 60 147.1081 18.40 258 148.1068 2.02 28 149.1123 9.72 136 150.1114 1.53 21 151.0953 16.65 233 152.0977 8.27 116 153.0938 10.19 143 154.1069 5.35 75 155.1092 19.85 278 156.1256 13.87 194 157.1297 31.20 437 158.1331 6.63 93 159.1463 20.47 287 160.1471 3.21 45 161.1427 8.10 114 162.1451 2.76 39 163.1423 8.05 113 164.1419 1.83 26 165.1273 26.15 367 166.1255 5.96 84 167.1378 13.94 195 168.1539 6.15 86 169.1584 19.94 280 170.1608 8.45 118 171.1655 18.37 258 172.1664 4.72 66 173.1665 12.09 169 174.1615 2.24 31 175.1720 8.79 123 176.1384 1.91 27 177.1428 4.03 56 178.1195 8.34 117 179.1283 14.33 201 180.1423 14.69 206 181.1480 31.26 438 182.1468 7.21 101 183.1493 19.21 269 184.1524 4.78 67 185.1622 10.77 151 186.1636 2.88 40 187.1580 5.69 80 188.1425 1.22 17 189.1352 7.57 106 190.1541 3.26 46 191.1268 7.65 107 192.1257 4.99 70 193.1343 17.07 239 194.1344 6.82 96 195.1366 16.69 234 196.1500 5.21 73 197.1503 15.11 212 198.1481 3.23 45 199.1570 7.18 101 200.1438 1.73 24 201.1523 3.91 55 202.1143 3.72 52 203.1345 6.99 98 204.1309 1.98 28 205.1294 6.78 95 206.1405 4.72 66 207.1445 12.74 179 208.1552 5.93 83 209.1557 11.57 162 210.1627 2.86 40 211.1672 7.41 104 212.1783 2.04 29 213.1624 4.17 58 214.1729 1.06 15 215.1517 5.03 71 216.1525 2.10 29 217.1690 5.52 77 218.1675 2.56 36 219.1696 6.87 96 220.1722 3.17 44 221.1920 22.69 318 222.1908 3.05 43 223.1916 7.29 102 224.2005 2.03 28 225.2083 4.43 62 226.1904 1.63 23 227.1821 2.61 37 228.1772 1.62 23 229.1836 4.35 61 230.1857 1.71 24 231.1978 4.51 63 232.2016 2.04 29 233.2058 5.80 81 234.2196 3.52 49 235.2168 5.30 74 236.2237 1.55 22 237.2233 4.30 60 238.2233 1.33 19 239.2004 3.04 43 240.2011 1.13 16 241.1836 2.60 36 242.1773 1.23 17 243.1991 3.16 44 244.2074 1.44 20 245.1898 3.16 44 246.2235 1.76 25 247.2267 6.13 86 248.2163 1.34 19 249.2278 3.62 51 250.2305 1.18 17 251.2381 2.40 34 252.2383 1.83 26 253.2265 2.40 34 254.2258 0.82 11 255.2223 2.58 36 256.2192 1.03 14 257.2377 3.16 44 258.2409 1.36 19 259.2350 3.53 49 260.2357 1.10 15 261.2382 2.47 35 262.2425 0.90 13 263.2534 2.26 32 264.2708 1.15 16 265.2403 2.19 31 266.2350 0.53 7 267.2455 1.85 26 268.2439 0.76 11 269.2581 2.28 32 270.2493 0.91 13 271.2641 3.39 48 272.2729 1.74 24 273.2618 2.40 34 274.2696 1.64 23 275.2613 1.67 23 276.2459 0.69 10 277.2776 1.45 20 278.2721 0.62 9 279.2591 1.23 17 280.2760 0.47 7 281.2651 1.60 22 282.2871 0.85 12 283.2830 2.39 34 284.2775 0.96 13 285.2785 3.27 46 286.2892 2.71 38 287.2985 3.71 52 288.2924 0.59 8 289.2992 1.41 20 290.2764 0.30 4 291.2662 1.09 15 292.3048 0.58 8 293.2829 0.88 12 294.2642 0.48 7 295.2833 1.11 16 296.2729 0.57 8 297.2799 2.23 31 298.2841 1.41 20 299.2822 5.73 80 300.2852 0.77 11 301.2713 1.11 16 301.6417 0.07 1 302.2654 0.41 6 303.2722 0.98 14 304.2715 0.89 12 305.2568 0.72 10 306.2424 0.24 3 307.2657 0.87 12 308.2455 0.43 6 309.2473 1.26 18 310.2995 0.74 10 311.2704 2.09 29 312.2901 2.48 35 313.2819 1.56 22 314.2596 0.26 4 315.2722 0.81 11 316.2676 0.25 4 317.2993 0.78 11 318.2403 0.30 4 319.2896 0.90 13 320.2733 0.23 3 321.2729 0.88 12 322.3024 0.49 7 323.2867 1.06 15 324.2774 0.55 8 325.2950 5.55 78 326.2924 0.28 4 326.5861 0.09 1 327.2836 0.41 6 328.2924 0.24 3 329.2824 0.63 9 330.2884 0.25 4 330.7144 0.09 1 331.2898 0.63 9 332.3024 0.29 4 333.2916 0.70 10 334.3187 0.44 6 335.3042 0.97 14 336.3249 0.78 11 337.2939 2.08 29 338.3196 0.65 9 339.2827 0.44 6 340.2647 0.15 2 341.2973 0.33 5 341.6996 0.08 1 342.3127 0.13 2 343.2622 0.47 7 344.2968 0.23 3 344.6632 0.07 1 345.3237 0.67 9 346.3335 0.51 7 346.6827 0.07 1 347.3151 0.69 10 348.3016 0.34 5 349.3056 0.99 14 350.3192 1.09 15 351.3408 1.95 27 352.3248 37.16 521 353.3057 1.13 16 354.2727 0.16 2 355.3138 0.30 4 356.3378 0.11 2 357.2847 0.30 4 357.6723 0.08 1 358.3436 0.23 3 359.3239 0.57 8 360.2949 0.31 4 361.3338 0.98 14 362.3602 0.67 9 363.3404 1.93 27 364.3523 1.13 16 365.3391 6.17 86 366.3607 0.17 2 366.7849 0.05 1 367.3257 0.24 3 367.7672 0.04 1 368.3113 0.19 3 368.6552 0.05 1 369.3918 0.23 3 370.3887 0.14 2 371.3700 0.40 6 372.3957 0.69 10 373.3647 0.91 13 374.3590 0.67 9 375.3693 1.18 17 376.3718 2.92 41 377.3763 1.38 19 378.3729 2.26 32 379.3964 0.79 11 380.2938 0.08 1 381.2939 0.20 3 382.2625 0.12 2 383.2850 0.18 3 384.3044 0.16 2 385.4075 0.36 5 385.8037 0.13 2 386.4130 0.79 11 387.3555 0.76 11 388.3864 1.27 18 389.3607 1.90 27 390.3619 0.55 8 391.3743 2.17 30 392.3331 0.25 4 393.3489 0.15 2 394.2526 0.05 1 394.6445 0.04 1 395.3461 0.16 2 396.3701 0.10 1 397.3880 0.17 2 397.6583 0.07 1 398.3870 0.64 9 399.3799 0.30 4 401.3769 0.57 8 402.4159 6.34 89 403.4171 2.36 33 404.4199 24.46 343 405.3612 0.38 5 406.2567 0.20 3 407.4244 0.14 2 408.4246 0.09 1 409.3822 0.08 1 410.5033 0.10 1 411.3877 0.25 4 412.4222 0.34 5 413.3968 0.21 3 413.8375 0.03 0 414.4726 0.13 2 415.4205 0.31 4 416.3859 0.24 3 417.3909 1.09 15 418.3802 0.36 5 419.4171 1.64 23 420.3718 0.17 2 421.3440 0.06 1 422.3906 0.07 1 423.4579 0.27 4 424.4004 0.15 2 425.4110 0.59 8 426.3971 0.23 3 427.3167 0.12 2 428.4275 0.23 3 429.3568 0.33 5 429.7376 0.08 1 430.4236 0.36 5 431.3941 1.40 20 432.4011 7.69 108 433.4034 0.22 3 433.8698 0.06 1 434.3741 0.12 2 434.6809 0.08 1 435.3355 0.13 2 436.3460 0.09 1 437.3724 0.29 4 438.4179 10.97 154 439.3971 0.31 4 440.4776 0.11 2 441.4553 0.32 4 442.3477 0.07 1 442.6752 0.04 1 442.8936 0.02 0 443.4490 0.17 2 443.8557 0.06 1 444.4001 0.25 4 445.4036 0.54 8 445.8135 0.08 1 446.4387 0.13 2 446.8851 0.09 1 447.4471 0.20 3 447.8223 0.05 1 448.4175 0.11 2 449.2962 0.16 2 450.4568 0.10 1 451.4022 0.43 6 452.5044 0.08 1 453.4420 0.13 2 454.2783 0.12 2 455.4616 0.14 2 456.6307 0.13 2 457.4657 0.28 4 457.7334 0.17 2 458.4005 0.15 2 459.3940 0.12 2 460.3211 0.10 1 461.3980 0.22 3 462.2921 0.18 3 463.3888 0.18 3 464.4350 1.48 21 465.4369 0.88 12 466.4643 0.10 1 467.4775 0.15 2 469.4503 0.29 4 472.0758 0.31 4 474.6211 0.74 10 476.3732 0.53 7 477.4410 0.84 12 478.4646 0.46 6 479.4565 0.19 3 479.7909 0.08 1 480.7370 0.08 1 481.6260 0.14 2 482.3630 0.10 1 483.3949 0.21 3 488.6980 2.53 35 491.4768 11.87 166 492.4824 5.29 74 493.1855 0.31 4 494.2150 0.18 3 494.8391 0.17 2 495.4124 0.16 2 496.5387 0.12 2 497.4971 0.17 2 498.3747 0.15 2 499.5250 0.18 3 501.4644 0.22 3 502.4500 0.66 9 504.4802 71.26 999 505.4454 1.12 16 506.3268 0.26 4 507.3254 0.15 2 508.2528 0.09 1 509.4909 0.16 2 510.4946 0.19 3 511.4792 0.19 3 512.4433 0.10 1 512.8397 0.05 1 513.5232 0.18 3 514.0545 0.04 1 514.4668 0.06 1 515.4529 0.07 1 515.9227 0.02 0 516.5128 0.07 1 516.8513 0.06 1 517.5363 0.06 1 518.0220 0.04 1 518.9918 0.07 1 519.7782 0.06 1 521.2165 0.08 1 522.3954 0.10 1 523.4652 0.21 3 524.4686 0.25 4 525.4910 0.28 4 526.4819 1.62 23 527.5330 0.19 3 528.4464 0.32 4 529.4468 0.17 2 530.4633 0.16 2 530.9208 0.03 0 531.7283 0.07 1 532.3332 0.03 0 533.4511 0.12 2 533.8818 0.04 1 534.3347 0.04 1 535.4575 0.10 1 536.6802 0.13 2 537.5655 0.12 2 538.4573 0.27 4 539.4885 0.73 10 540.4959 1.30 18 541.4591 0.40 6 541.8361 0.16 2 542.4572 0.22 3 543.1543 0.10 1 544.1334 0.15 2 545.2204 0.13 2 547.0237 0.18 3 548.4976 0.19 3 549.5610 0.17 2 551.3171 1.09 15 552.4885 0.19 3 553.4428 0.76 11 554.5176 0.74 10 555.5069 0.52 7 566.5281 27.37 384 567.5385 3.58 50 568.5331 3.79 53 569.5310 34.06 477 584.3780 99.96 999 587.9665 4.23 59 589.3359 1.46 20 590.4204 0.63 9 //