MassBank Record: CA000091



 Peridinin; FAB-EBEB; MS2; m/z: 630.36; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000091
RECORD_TITLE: Peridinin; FAB-EBEB; MS2; m/z: 630.36; [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] CA000091.jpg

CH$NAME: Peridinin CH$COMPOUND_CLASS: N/A CH$FORMULA: C39H50O7 CH$EXACT_MASS: 630.35565 CH$SMILES: C(C=C(C)C=c(c2)oc(=O)c2C=CC(C34C)(C(CC(O)C4)(C)C)O3)=CC=CC=C(C=C=C(C1(C)O)C(CC(OC(C)=O)C1)(C)C)C CH$IUPAC: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1 CH$LINK: CAS 33281-81-1 CH$LINK: LIPIDBANK VCA0005
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$FOCUSED_ION: BASE_PEAK 612.2860 MS$FOCUSED_ION: PRECURSOR_M/Z 630.36 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=612.2860). set 999 for peak(m/z=630.2463,rel=1412).
PK$SPLASH: splash10-01q9-2941004000-2eeeb5d3f1c86b1bbe4f PK$NUM_PEAK: 621 PK$PEAK: m/z int. rel.int. 11.9800 0.01 0 12.9910 0.01 0 14.0105 0.03 0 15.0119 0.15 2 15.9940 0.01 0 24.9655 0.02 0 25.9936 0.08 1 27.0024 0.74 10 28.0131 0.07 1 29.0093 0.60 8 31.0000 0.10 1 34.9097 0.02 0 35.8389 0.01 0 36.9948 0.07 1 37.9803 0.20 3 38.9986 1.82 26 39.9963 0.22 3 41.0135 3.19 45 41.9955 0.16 2 42.9908 25.28 357 44.0027 0.10 1 44.9961 0.15 2 45.4281 0.01 0 45.9748 0.01 0 46.9913 0.01 0 48.9785 0.04 1 49.9788 0.49 7 50.4311 0.01 0 50.9912 1.19 17 52.0038 0.44 6 53.0009 1.61 23 54.0060 0.09 1 55.0119 3.28 46 56.0244 0.11 2 57.0362 4.05 57 57.4662 0.01 0 58.0127 0.09 1 58.4953 0.01 0 59.0187 0.64 9 60.0246 0.01 0 60.9903 0.16 2 61.3899 0.01 0 61.9893 0.31 4 63.0054 1.28 18 64.0167 0.27 4 65.0071 1.65 23 66.0130 0.31 4 67.0129 2.17 31 68.0104 0.17 2 69.0105 3.82 54 70.0131 0.15 2 71.0052 0.97 14 71.9098 0.02 0 72.9755 0.05 1 73.9743 0.38 5 74.9923 0.62 9 75.4532 0.02 0 76.0006 0.37 5 76.4379 0.02 0 77.0043 4.35 61 78.0139 1.01 14 79.0107 4.15 59 79.5670 0.01 0 80.0240 0.53 7 80.5954 0.02 0 81.0176 3.09 44 82.0007 0.29 4 82.6011 0.02 0 83.0150 4.93 70 84.0105 0.16 2 85.0116 2.48 35 85.5980 0.02 0 85.9963 0.20 3 86.4209 0.01 0 87.0001 1.50 21 87.9627 0.16 2 88.2239 0.02 0 89.0073 0.91 13 90.0065 0.34 5 91.0138 9.08 128 92.0208 0.86 12 93.0317 4.51 64 94.0283 0.35 5 94.5087 0.05 1 95.0230 6.68 94 96.0283 0.42 6 97.0297 2.35 33 98.0039 0.23 3 98.4337 0.01 0 99.0236 0.37 5 99.2915 0.03 0 100.0063 0.09 1 100.6109 0.02 0 101.0050 0.31 4 102.0100 0.95 13 103.0199 2.63 37 103.4570 0.06 1 104.0233 1.00 14 105.0344 9.22 130 106.0333 0.96 14 107.0411 5.73 81 108.0238 0.91 13 109.0425 3.86 55 110.0227 0.29 4 111.0387 0.95 13 112.0092 0.10 1 113.0460 1.03 15 114.0011 0.33 5 115.0168 7.83 111 116.0198 1.99 28 117.0230 4.88 69 118.0206 1.17 17 118.4931 0.09 1 119.0212 8.24 116 120.0175 1.20 17 121.0212 9.75 138 122.0264 1.02 14 123.0053 2.42 34 124.0134 0.16 2 125.0055 18.09 256 125.9842 0.67 9 127.0069 3.52 50 128.0031 9.61 136 129.0006 7.96 112 130.0098 3.03 43 131.0056 6.23 88 132.0027 1.54 22 133.0129 5.62 79 133.4482 0.10 1 133.9992 1.05 15 134.9986 3.73 53 135.9993 0.79 11 136.9996 1.94 27 137.9982 0.26 4 138.9952 2.17 31 139.9998 0.46 6 140.9965 7.48 106 142.0049 4.85 69 143.0144 8.66 122 144.0055 2.57 36 145.0143 9.46 134 146.0091 1.87 26 147.0170 4.81 68 148.0019 0.85 12 149.0179 7.72 109 150.0063 1.05 15 151.0124 1.93 27 152.0028 4.24 60 153.0093 5.34 75 154.0305 2.46 35 155.0329 8.87 125 156.0394 3.73 53 157.0392 8.44 119 158.0414 3.87 55 159.0461 6.84 97 160.0380 1.10 16 161.0323 3.53 50 162.0214 0.68 10 162.3528 0.13 2 163.0511 4.56 64 164.0312 0.77 11 165.0366 10.36 146 166.0506 2.97 42 167.0546 6.67 94 168.0565 2.64 37 169.0668 7.32 103 170.0795 3.30 47 171.0777 7.82 110 172.0766 1.90 27 173.0720 5.74 81 174.0585 0.87 12 175.0766 3.41 48 176.0493 1.30 18 177.0474 2.02 29 178.0539 5.21 74 179.0642 7.87 111 180.0753 3.40 48 181.0747 15.92 225 182.0655 2.99 42 183.0679 7.39 104 184.0679 1.80 25 185.0670 5.61 79 186.0528 1.29 18 187.0502 3.19 45 188.0559 0.85 12 189.0421 4.33 61 190.0523 1.66 23 191.0429 4.15 59 192.0591 2.73 39 193.0572 6.03 85 194.0637 3.59 51 195.0536 7.36 104 196.0536 2.91 41 197.0682 6.04 85 198.0522 1.53 22 199.0601 4.08 58 200.0890 3.03 43 201.0466 3.12 44 202.0500 3.26 46 203.0462 3.84 54 204.0336 1.39 20 205.0497 3.76 53 206.0633 2.05 29 207.0617 4.97 70 208.0638 2.53 36 209.0649 6.94 98 210.0665 2.26 32 211.0670 5.59 79 212.0634 1.13 16 213.0571 3.33 47 214.0671 1.05 15 215.0649 5.70 81 216.0570 1.95 28 217.0606 3.19 45 218.0615 1.50 21 219.0835 4.39 62 220.0933 1.73 24 221.0956 4.36 62 222.0969 2.01 28 223.1050 4.18 59 224.1151 1.38 19 225.1067 3.33 47 226.0924 1.75 25 227.0976 2.84 40 228.1175 1.70 24 229.0966 3.45 49 230.0999 1.36 19 231.1052 2.76 39 232.1206 1.64 23 233.1252 3.63 51 234.1191 3.45 49 235.1310 3.62 51 236.1321 1.33 19 237.1251 4.26 60 238.1259 0.91 13 239.1208 2.89 41 240.1081 0.87 12 241.1229 2.77 39 242.1079 0.92 13 243.1123 2.67 38 244.0996 0.97 14 245.1159 2.75 39 246.1343 1.26 18 247.1195 2.74 39 248.1067 0.99 14 249.1341 2.45 35 250.1205 1.07 15 251.1231 2.97 42 252.1166 1.78 25 253.1247 4.28 60 254.1349 0.87 12 255.1182 1.92 27 256.1418 0.91 13 257.1242 1.90 27 258.1197 0.97 14 259.1188 2.04 29 260.1294 0.90 13 261.1308 2.42 34 262.1276 0.83 12 263.1393 2.85 40 264.1133 0.55 8 265.1342 2.14 30 266.1345 0.75 11 267.1175 1.82 26 268.1104 0.79 11 269.1389 1.34 19 270.1421 0.70 10 271.1199 1.80 25 272.1172 0.75 11 273.1278 1.81 26 274.1354 0.63 9 275.1304 2.28 32 276.1000 0.78 11 277.1246 2.05 29 278.1205 0.77 11 279.1361 1.57 22 280.1277 0.61 9 281.1197 1.05 15 282.1472 0.60 8 283.1126 1.45 20 284.1346 0.57 8 285.1296 1.79 25 286.1200 0.59 8 287.1397 1.57 22 288.1387 0.66 9 289.1267 1.45 20 290.1294 0.69 10 291.1421 1.34 19 292.1260 0.52 7 293.1377 1.53 22 294.1205 0.56 8 295.1487 1.19 17 296.1272 0.58 8 297.1463 1.31 19 298.1447 0.55 8 299.1172 1.16 16 300.1503 0.49 7 301.1191 1.41 20 302.1463 0.63 9 303.1301 1.48 21 304.1529 0.39 6 305.1275 1.01 14 306.1266 0.63 9 306.5000 0.10 1 307.1210 1.49 21 308.1205 0.45 6 308.5249 0.09 1 309.1284 0.97 14 310.0927 0.36 5 311.1286 0.97 14 312.1355 0.39 6 313.1183 0.99 14 314.1192 0.46 6 315.1154 1.06 15 316.1038 0.28 4 317.1248 1.06 15 317.6241 0.10 1 318.1266 0.36 5 319.1480 1.00 14 320.1129 0.33 5 321.1348 1.13 16 322.1423 0.29 4 323.1256 0.79 11 324.1384 0.29 4 325.1384 1.07 15 326.1305 0.38 5 327.1439 1.16 16 328.1299 0.53 7 329.1356 0.89 13 330.1577 0.31 4 331.1361 1.27 18 332.1294 0.51 7 333.1408 0.75 11 334.1605 0.47 7 335.1527 1.21 17 336.1711 0.35 5 337.1817 0.60 8 338.0719 0.18 3 339.1642 0.69 10 340.1688 0.34 5 341.1572 0.85 12 342.1165 0.30 4 342.5922 0.08 1 343.1640 0.88 12 344.1889 0.26 4 345.1571 0.65 9 346.1939 0.37 5 347.1674 0.64 9 348.1590 0.25 4 349.1752 0.58 8 350.2062 0.22 3 351.1739 0.58 8 352.2151 0.30 4 353.1602 0.92 13 354.1822 0.32 5 355.1847 0.90 13 356.1842 0.33 5 357.2083 0.75 11 358.0972 0.19 3 359.2032 0.74 10 360.1429 0.30 4 361.2085 0.53 7 362.1730 0.23 3 363.1916 0.51 7 364.1287 0.14 2 365.1884 0.41 6 366.1797 0.15 2 367.2021 0.59 8 368.2395 0.23 3 368.6120 0.09 1 369.2231 0.56 8 370.1954 0.43 6 371.2136 2.11 30 372.1600 0.24 3 372.6141 0.04 1 373.2599 0.42 6 374.1667 0.18 3 374.4391 0.08 1 375.2401 0.40 6 376.1505 0.09 1 376.5012 0.06 1 377.2274 0.41 6 378.2261 0.20 3 379.2021 0.45 6 380.1816 0.14 2 380.6485 0.04 1 381.2069 0.37 5 382.1654 0.13 2 383.1812 0.42 6 384.1742 0.23 3 384.5565 0.05 1 385.2230 0.50 7 386.3062 0.30 4 387.2016 0.47 7 387.7095 0.06 1 388.2467 0.17 2 389.2494 0.41 6 390.2326 0.19 3 391.2045 0.36 5 391.6227 0.04 1 392.2451 0.11 2 393.2483 0.30 4 393.7663 0.05 1 394.2762 0.12 2 395.2094 0.42 6 396.2130 0.43 6 397.1921 0.45 6 398.2189 0.09 1 399.2229 0.46 6 400.1976 0.16 2 401.1985 0.54 8 402.2798 0.18 3 403.1910 0.27 4 404.2333 0.10 1 405.2462 0.28 4 406.2151 0.18 3 407.2021 0.48 7 407.6866 0.03 0 408.2890 0.17 2 409.2386 0.40 6 410.2309 0.13 2 411.2101 0.30 4 412.2010 0.17 2 413.1838 0.45 6 413.6261 0.05 1 414.2142 0.19 3 415.1972 0.39 6 415.6773 0.04 1 416.3163 0.15 2 417.2521 0.35 5 417.6847 0.06 1 418.2715 0.16 2 419.2271 0.14 2 420.1697 0.18 3 420.5353 0.08 1 421.2527 0.25 4 422.2779 0.18 3 423.2638 0.26 4 423.7142 0.06 1 424.3006 0.12 2 425.2032 0.37 5 426.2092 0.14 2 427.2545 0.78 11 428.2722 0.22 3 429.2571 0.50 7 430.2602 0.28 4 431.2765 0.40 6 432.2454 0.23 3 433.2570 1.29 18 433.8621 0.06 1 435.2592 0.28 4 436.0809 0.10 1 436.5648 0.03 0 437.2848 0.15 2 438.3886 0.11 2 439.2831 0.26 4 440.1810 0.13 2 441.2510 0.22 3 442.2802 0.25 4 443.2964 0.36 5 445.2028 3.57 50 446.2061 0.22 3 447.1998 0.21 3 448.1918 0.13 2 449.2201 0.45 6 450.2353 0.17 2 451.2899 0.18 3 452.3530 0.12 2 453.2684 0.31 4 454.3217 0.11 2 455.2341 0.29 4 456.2499 0.22 3 457.2527 0.37 5 458.2719 0.10 1 459.2847 0.47 7 460.2549 0.20 3 461.1267 0.18 3 462.1989 0.15 2 463.2350 0.17 2 464.2992 0.11 2 465.2682 0.20 3 466.2521 0.12 2 466.6677 0.05 1 467.3297 0.28 4 468.3072 0.30 4 469.3225 0.55 8 470.2657 0.27 4 471.3190 0.49 7 472.3280 0.28 4 473.3026 0.18 3 474.2083 0.14 2 474.6817 0.05 1 475.2967 0.42 6 475.8542 0.05 1 476.2854 0.19 3 477.2774 0.29 4 478.2614 0.61 9 479.1798 0.15 2 479.7916 0.10 1 480.4148 0.06 1 481.2645 0.18 3 482.4784 0.11 2 483.3643 0.22 3 484.3668 0.15 2 485.3250 0.78 11 486.3162 1.28 18 487.3091 9.12 129 488.2807 0.97 14 489.2097 0.24 3 490.2077 0.17 2 491.3535 0.15 2 492.4223 0.13 2 492.7572 0.06 1 493.3220 0.17 2 494.3187 0.14 2 495.2958 0.47 7 496.2746 0.26 4 497.2436 0.31 4 498.3818 0.14 2 499.3000 0.23 3 500.3333 0.14 2 501.3059 0.38 5 502.2079 0.22 3 503.1789 0.16 2 503.8178 0.10 1 504.8386 0.09 1 506.1335 0.08 1 506.6210 0.08 1 507.2989 0.15 2 508.4397 0.11 2 509.2802 0.27 4 510.2603 0.16 2 511.2849 0.49 7 511.6658 0.14 2 512.2897 0.36 5 513.3062 0.51 7 514.2915 0.41 6 515.2933 0.19 3 515.6481 0.15 2 517.0195 0.27 4 519.3850 0.23 3 522.1518 0.21 3 523.2987 0.28 4 523.8755 0.14 2 524.6495 0.09 1 525.3020 0.20 3 526.3440 0.32 5 527.3400 0.53 7 528.3674 0.27 4 529.3175 0.58 8 530.3565 0.77 11 531.2819 0.89 13 535.0339 0.45 6 537.1894 0.84 12 538.2631 0.54 8 539.8278 0.34 5 541.3139 0.48 7 541.8016 0.18 3 542.3534 0.29 4 543.3798 0.35 5 544.3932 0.38 5 545.4017 0.15 2 546.2098 0.15 2 546.6090 0.06 1 547.1840 0.07 1 548.6986 0.10 1 551.3208 1.03 15 552.3281 2.01 28 553.3519 1.76 25 554.1998 0.34 5 555.3338 1.10 16 556.2574 0.57 8 558.7132 0.37 5 561.7118 0.29 4 562.9465 0.16 2 564.5497 0.14 2 565.2321 0.09 1 565.8389 0.10 1 566.6513 0.10 1 569.3749 1.48 21 570.3618 5.12 72 571.3735 3.42 48 572.3720 0.49 7 573.3015 0.25 4 574.3132 0.16 2 575.2626 0.12 2 576.2037 0.09 1 576.6924 0.17 2 577.1027 0.10 1 577.9224 0.10 1 579.1711 0.16 2 579.9662 0.09 1 580.7960 0.11 2 581.3948 0.10 1 582.1553 0.16 2 582.6173 0.14 2 583.4455 0.27 4 584.5131 0.24 3 585.3677 0.42 6 586.4453 1.13 16 587.4618 3.18 45 588.4124 1.18 17 589.7310 0.10 1 590.6058 0.10 1 591.0894 0.06 1 591.3865 0.06 1 592.1210 0.12 2 594.2834 0.49 7 595.3366 0.18 3 596.3239 0.16 2 597.5803 0.40 6 598.6106 0.11 2 599.3387 0.14 2 599.8275 0.10 1 600.5260 0.32 5 601.6522 0.84 12 612.2860 70.71 999 613.4819 2.32 33 615.4704 5.26 74 630.2463 99.97 999 634.2979 1.12 16 //