MassBank Record: CA000023



 beta-Carotene; FAB-EBEB; MS2; m/z: 536.44; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000023
RECORD_TITLE: beta-Carotene; FAB-EBEB; MS2; m/z: 536.44; [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] CA000023.jpg

CH$NAME: beta-Carotene CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56 CH$EXACT_MASS: 536.43820 CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ CH$LINK: CAS 7235-40-7 CH$LINK: CHEBI 17579 CH$LINK: KEGG C02094 CH$LINK: LIPIDBANK VCA0001 CH$LINK: NIKKAJI J3.095C CH$LINK: PUBCHEM 5178
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$FOCUSED_ION: BASE_PEAK 105.0893 MS$FOCUSED_ION: PRECURSOR_M/Z 536.44 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0893). set 999 for peak(m/z=536.5316,rel=14146).
PK$SPLASH: splash10-000i-2920070000-920048a7bbca7549e0d1 PK$NUM_PEAK: 723 PK$PEAK: m/z int. rel.int. 0.0114 0.02 3 0.1145 0.04 6 3.6652 0.01 1 4.0879 0.01 1 6.2086 0.01 1 14.6310 0.01 1 15.0247 0.02 3 15.7278 0.01 1 24.9815 0.01 1 25.9949 0.03 4 27.0148 0.27 38 28.0226 0.04 6 29.0326 0.30 42 29.5899 0.03 4 35.8046 0.01 1 36.9737 0.03 4 38.0151 0.10 14 39.0161 0.88 125 40.0324 0.09 13 40.4716 0.01 1 41.0337 1.94 275 42.0313 0.03 4 43.0477 0.86 122 43.9968 0.01 1 44.5197 0.02 3 45.8136 0.01 1 47.8138 0.01 1 48.0880 0.01 1 48.9763 0.03 4 50.0135 0.23 33 51.0262 0.45 64 51.4333 0.01 1 52.0423 0.20 28 53.0374 1.04 147 54.0399 0.04 6 55.0520 3.03 429 56.0592 0.07 10 57.0734 0.34 48 57.7103 0.01 1 58.0288 0.01 1 60.9932 0.03 4 61.4360 0.01 1 62.0196 0.09 13 63.0225 0.39 55 63.2864 0.02 3 63.7194 0.01 1 64.0773 0.07 10 65.0452 0.74 105 65.3979 0.02 3 66.0483 0.12 17 66.6862 0.01 1 67.0564 1.32 187 68.0671 0.05 7 68.7239 0.01 1 69.0671 4.87 689 70.0575 0.07 10 71.1147 0.06 8 72.0255 0.01 1 72.2873 0.01 1 73.0064 0.02 3 74.0219 0.09 13 75.0151 0.16 23 75.2005 0.05 7 75.4515 0.02 3 76.0112 0.12 17 77.0433 2.49 352 77.4397 0.02 3 78.0345 0.46 65 78.5360 0.05 7 79.0542 2.33 330 80.0449 0.23 33 81.0715 2.98 422 82.1047 0.07 10 83.0960 0.75 106 83.6441 0.01 1 84.0949 0.02 3 85.1199 0.04 6 86.0189 0.07 10 87.0325 0.06 8 87.9884 0.06 8 88.2505 0.02 3 89.1035 0.25 35 90.0954 0.13 18 91.0680 5.69 805 92.0630 0.53 75 92.4264 0.02 3 93.0863 3.49 494 94.0872 0.15 21 94.3463 0.01 1 95.0940 2.72 385 96.0633 0.02 3 96.5391 0.03 4 97.1112 0.11 16 98.0549 0.09 13 98.4890 0.04 6 99.0197 0.02 3 100.0285 0.01 1 100.3640 0.01 1 100.7048 0.02 3 101.0780 0.10 14 101.5029 0.02 3 102.0662 0.24 34 102.4532 0.02 3 103.0717 0.94 133 104.0570 0.49 69 105.0893 7.06 999 106.0865 0.69 98 106.4611 0.02 3 107.0929 3.16 447 107.7384 0.01 1 108.0828 0.21 30 108.5732 0.01 1 109.1095 1.18 167 109.4273 0.03 4 110.0061 0.04 6 110.3440 0.02 3 111.0633 0.08 11 111.5259 0.01 1 112.7611 0.02 3 113.0637 0.06 8 113.3521 0.04 6 113.6274 0.04 6 114.1220 0.13 18 115.0583 2.73 386 115.4855 0.05 7 116.0722 0.97 137 117.0692 2.80 396 118.0596 0.51 72 119.0738 6.37 901 119.5035 0.08 11 120.0895 0.64 91 120.4760 0.04 6 121.0933 2.17 307 121.5970 0.01 1 122.0559 0.13 18 122.3943 0.02 3 123.0981 1.11 157 124.0340 0.06 8 125.0402 0.05 7 125.5985 0.01 1 126.0331 0.13 18 126.4732 0.01 1 127.0338 0.86 122 128.0477 3.10 439 129.0481 3.51 497 130.0484 1.34 190 130.3727 0.06 8 131.0713 3.92 555 132.0658 0.72 102 132.3895 0.08 11 133.0817 3.48 492 133.5742 0.01 1 134.0912 0.24 34 134.6260 0.02 3 135.0869 0.50 71 136.0662 0.06 8 136.3172 0.03 4 137.1194 0.49 69 138.0251 0.05 7 138.5188 0.06 8 139.0358 0.40 57 139.5165 0.02 3 140.0868 0.13 18 140.5124 0.05 7 141.0562 2.39 338 141.6017 0.06 8 142.0686 2.28 323 142.4625 0.04 6 143.0780 4.69 664 144.0774 1.47 208 145.0942 4.45 630 146.0955 0.51 72 146.5740 0.04 6 147.1223 1.44 204 147.6736 0.02 3 148.1146 0.15 21 149.0995 0.19 27 149.5014 0.02 3 150.0430 0.20 28 150.5177 0.03 4 151.0693 0.33 47 152.0801 1.12 158 153.0712 1.57 222 154.0618 0.89 126 154.4928 0.03 4 155.0998 3.14 444 156.1058 1.77 250 157.1139 3.67 519 158.1422 0.57 81 158.6174 0.04 6 159.1313 2.39 338 160.1088 0.32 45 161.1394 1.09 154 162.0355 0.08 11 163.1257 0.21 30 164.0674 0.18 25 164.3884 0.04 6 165.1099 2.41 341 166.0996 0.60 85 167.1122 1.67 236 168.1171 0.89 126 169.1186 3.06 433 170.1180 0.80 113 170.6803 0.04 6 171.1416 2.07 293 171.5297 0.06 8 172.1466 0.35 50 173.1328 1.23 174 173.6060 0.02 3 174.1807 0.14 20 174.4209 0.03 4 174.6417 0.02 3 175.1585 0.99 140 176.1077 0.22 31 176.3829 0.03 4 176.6374 0.03 4 177.1618 0.70 99 178.0816 1.32 187 178.4755 0.06 8 179.1035 2.06 291 179.6426 0.04 6 180.0969 0.92 130 181.1075 2.37 335 181.5218 0.06 8 182.1105 0.85 120 183.1237 2.58 365 183.5664 0.04 6 184.1321 0.56 79 185.1298 1.46 207 186.0875 0.22 31 187.1479 0.68 96 187.5621 0.06 8 188.1123 0.13 18 189.1193 0.66 93 190.0763 0.21 30 190.5908 0.05 7 191.0844 0.72 102 191.5654 0.05 7 192.1140 0.80 113 192.5490 0.04 6 193.1189 1.88 266 193.6791 0.05 7 194.1131 1.03 146 195.1205 2.39 338 196.1256 0.45 64 197.1312 2.02 286 198.1035 0.26 37 198.5272 0.03 4 199.1467 0.62 88 200.1623 0.20 28 200.4370 0.05 7 201.1558 0.74 105 202.0849 0.62 88 203.1217 0.97 137 204.0729 0.26 37 204.2959 0.10 14 205.1092 0.99 140 205.5569 0.06 8 206.1093 0.54 76 206.4724 0.03 4 207.1239 1.30 184 208.1348 0.58 82 209.1518 1.44 204 209.5862 0.05 7 210.1453 0.32 45 210.4906 0.02 3 211.1504 0.75 106 211.7424 0.04 6 212.1660 0.19 27 213.1508 0.34 48 214.1572 0.11 16 215.1287 0.45 64 216.1289 0.27 38 216.7009 0.02 3 217.1423 0.52 74 218.1547 0.39 55 218.5070 0.03 4 219.1661 0.58 82 219.6862 0.02 3 220.1879 0.34 48 221.1703 0.83 117 222.1943 0.23 33 222.7505 0.06 8 223.1931 0.57 81 223.6713 0.04 6 224.2222 0.23 33 225.2338 0.57 81 226.1662 0.22 31 227.1557 0.28 40 227.6463 0.02 3 228.1570 0.22 31 228.6464 0.05 7 229.1701 0.44 62 230.1337 0.22 31 230.6305 0.03 4 231.1531 0.49 69 232.1587 0.25 35 232.7044 0.03 4 233.1989 0.68 96 234.1896 0.18 25 234.5802 0.05 7 235.1991 0.47 67 236.1776 0.21 30 237.2121 0.37 52 238.2184 0.16 23 238.6581 0.04 6 239.2264 0.49 69 240.1334 0.19 27 241.2250 0.36 51 242.2240 0.21 30 243.1733 0.48 68 243.6395 0.04 6 244.1945 0.16 23 244.7352 0.04 6 245.1845 0.26 37 245.7583 0.02 3 246.1991 0.17 24 246.4610 0.04 6 247.1797 0.53 75 248.1992 0.30 42 248.7406 0.03 4 249.2277 0.36 51 250.1514 0.09 13 251.2271 0.50 71 252.2057 0.13 18 252.7789 0.02 3 253.2175 0.41 58 253.7279 0.03 4 254.2483 0.15 21 255.2092 0.30 42 256.1918 0.12 17 257.1603 0.32 45 258.2483 0.09 13 259.1758 0.33 47 260.2126 0.16 23 261.2253 0.40 57 262.2226 0.12 17 262.8248 0.03 4 263.2589 0.49 69 263.6183 0.02 3 264.2796 0.08 11 264.5212 0.04 6 265.2172 0.45 64 265.7796 0.01 1 266.3076 0.17 24 266.6299 0.05 7 267.2678 0.35 50 268.2806 0.35 50 269.2348 0.29 41 270.2021 0.08 11 270.7470 0.03 4 271.2214 0.21 30 271.8642 0.03 4 272.2166 0.06 8 272.8380 0.04 6 273.2911 0.22 31 274.2062 0.05 7 275.2553 0.19 27 276.2126 0.08 11 276.8259 0.02 3 277.2536 0.09 13 277.4537 0.05 7 278.2876 0.11 16 278.8206 0.03 4 279.2485 0.20 28 280.2686 0.10 14 280.8379 0.05 7 281.2875 0.38 54 281.5989 0.06 8 282.2058 0.04 6 282.5992 0.01 1 283.1822 0.13 18 283.7654 0.02 3 284.2909 0.04 6 285.1968 0.09 13 285.9012 0.04 6 286.3665 0.08 11 287.2138 0.15 21 287.6965 0.01 1 288.2528 0.04 6 289.2749 0.15 21 290.1904 0.07 10 290.4702 0.02 3 290.7831 0.05 7 291.2316 0.18 25 291.5388 0.02 3 291.7278 0.01 1 292.1692 0.09 13 293.2397 0.16 23 294.3248 0.12 17 295.2789 0.07 10 296.2476 0.05 7 297.2756 0.10 14 297.8807 0.02 3 298.2101 0.03 4 299.1317 0.11 16 299.3772 0.03 4 299.6691 0.02 3 300.2759 0.02 3 301.1878 0.20 28 302.3846 0.04 6 303.2477 0.20 28 304.2772 0.09 13 305.3040 0.22 31 305.7162 0.01 1 306.1994 0.04 6 306.5408 0.01 1 307.3177 0.07 10 308.3105 0.05 7 308.7779 0.03 4 309.1557 0.05 7 309.4698 0.01 1 310.2892 0.04 6 310.7047 0.03 4 311.2187 0.09 13 312.4424 0.01 1 313.2376 0.06 8 313.7127 0.01 1 314.2835 0.09 13 314.7312 0.02 3 315.2688 0.16 23 315.8484 0.01 1 316.2267 0.03 4 317.2616 0.10 14 318.2735 0.03 4 318.8709 0.01 1 319.3030 0.14 20 320.2746 0.09 13 321.3103 0.07 10 321.7991 0.01 1 322.3301 0.09 13 323.3139 0.03 4 324.2891 0.03 4 325.3108 0.05 7 325.5295 0.03 4 326.1799 0.03 4 326.4697 0.04 6 327.2608 0.06 8 328.2766 0.10 14 328.7824 0.01 1 329.2854 0.08 11 330.3567 0.08 11 331.3527 0.16 23 332.1372 0.02 3 332.5795 0.01 1 333.2930 0.21 30 334.2751 0.05 7 335.2238 0.09 13 336.3164 0.02 3 336.7619 0.03 4 337.3380 0.05 7 337.9317 0.04 6 338.4339 0.02 3 338.6705 0.01 1 339.1060 0.05 7 339.4675 0.02 3 340.4315 0.04 6 341.2796 0.09 13 341.8024 0.02 3 343.2519 0.10 14 343.6325 0.02 3 343.8722 0.01 1 344.1685 0.04 6 344.5841 0.01 1 345.3440 0.17 24 346.4033 0.16 23 347.3218 0.17 24 348.3452 0.02 3 349.0139 0.01 1 349.2625 0.02 3 350.2541 0.03 4 351.3356 0.05 7 351.9082 0.04 6 353.2819 0.03 4 353.7965 0.03 4 354.3388 0.03 4 355.4031 0.06 8 357.2501 0.11 16 358.5811 0.04 6 359.4118 0.23 33 360.2280 0.06 8 360.8537 0.03 4 361.2117 0.01 1 361.9248 0.03 4 362.2188 0.03 4 362.9393 0.03 4 363.3250 0.02 3 364.3455 0.04 6 365.2326 0.08 11 365.5307 0.02 3 366.3042 0.11 16 367.3178 0.09 13 368.0610 0.02 3 368.4028 0.02 3 369.3483 0.07 10 370.3564 0.07 10 371.2949 0.10 14 372.3367 0.07 10 373.1400 0.04 6 373.5563 0.06 8 374.2884 0.01 1 375.3321 0.05 7 377.3820 0.03 4 377.5494 0.01 1 378.0751 0.02 3 378.4232 0.09 13 379.0406 0.05 7 379.4033 0.08 11 380.2393 0.03 4 380.5102 0.04 6 381.3842 0.14 20 382.3297 0.12 17 382.8426 0.02 3 383.3991 0.20 28 384.3667 0.07 10 385.3592 0.10 14 386.3357 0.09 13 387.4070 0.07 10 387.9493 0.04 6 389.4685 0.02 3 390.2442 0.02 3 390.7123 0.01 1 391.3963 0.05 7 391.7638 0.03 4 392.5601 0.03 4 392.8912 0.02 3 393.3215 0.02 3 393.9298 0.01 1 394.5410 0.04 6 395.2953 0.06 8 395.8460 0.01 1 396.3700 0.04 6 396.7979 0.01 1 397.2332 0.01 1 397.5869 0.01 1 398.6235 0.02 3 399.3792 0.21 30 399.8990 0.02 3 400.3839 0.07 10 400.9227 0.02 3 401.1469 0.02 3 401.5445 0.05 7 403.2777 0.01 1 404.4984 0.03 4 405.3609 0.07 10 405.7455 0.04 6 406.4740 0.03 4 407.4139 0.06 8 408.3218 0.01 1 409.3274 0.05 7 410.3462 0.03 4 410.6873 0.01 1 411.3549 0.06 8 411.7194 0.01 1 412.4110 0.18 25 413.4129 0.14 20 413.9823 0.01 1 414.4440 0.08 11 415.0572 0.05 7 415.3966 0.06 8 416.2298 0.03 4 417.1752 0.01 1 418.1484 0.01 1 420.2815 0.03 4 420.7216 0.02 3 421.0656 0.06 8 421.3847 0.05 7 422.1994 0.02 3 422.5273 0.02 3 422.9354 0.02 3 423.3217 0.03 4 423.9018 0.05 7 424.5024 0.08 11 425.3377 0.19 27 425.9720 0.08 11 426.7782 0.08 11 427.2711 0.17 24 427.5335 0.07 10 427.8777 0.06 8 428.3487 0.11 16 428.6039 0.04 6 429.2149 0.02 3 429.6553 0.07 10 430.4648 0.11 16 430.8163 0.04 6 432.2005 0.04 6 433.2611 0.02 3 434.1787 0.03 4 435.4802 0.06 8 435.8508 0.02 3 436.0580 0.01 1 436.3178 0.03 4 436.8154 0.02 3 437.8618 0.02 3 439.4585 0.07 10 440.5138 0.07 10 441.0247 0.03 4 441.5824 0.05 7 441.8437 0.02 3 442.5007 0.02 3 442.9197 0.06 8 443.5095 0.16 23 443.9169 0.12 17 444.4805 3.62 512 445.1464 0.03 4 445.4399 0.03 4 445.7929 0.03 4 447.2497 0.04 6 447.5968 0.03 4 448.2021 0.03 4 449.4855 0.02 3 449.9246 0.01 1 450.2484 0.02 3 450.8596 0.03 4 451.3906 0.06 8 452.1360 0.02 3 452.7604 0.05 7 453.4038 0.05 7 454.0049 0.02 3 454.3508 0.02 3 454.8279 0.03 4 455.6421 0.05 7 456.4827 0.12 17 457.4371 0.11 16 458.1639 0.01 1 459.5345 0.01 1 460.1432 0.01 1 462.1651 0.01 1 462.8425 0.03 4 463.4119 0.01 1 464.1668 0.04 6 464.4968 0.01 1 465.2912 0.04 6 465.5861 0.04 6 466.1469 0.03 4 466.7690 0.02 3 467.1999 0.03 4 467.5299 0.01 1 468.3230 0.05 7 468.5275 0.03 4 469.0139 0.03 4 469.5412 0.01 1 470.2306 0.03 4 470.8894 0.04 6 471.2298 0.02 3 472.5194 0.02 3 472.7936 0.03 4 473.5915 0.04 6 475.5872 0.01 1 476.3269 0.05 7 476.9164 0.02 3 477.4825 0.06 8 478.4149 0.02 3 478.5944 0.01 1 479.3168 0.04 6 480.5470 0.09 13 481.5978 0.02 3 482.7378 0.01 1 484.4456 0.03 4 486.4456 0.02 3 487.8415 0.03 4 489.5367 0.06 8 490.0989 0.04 6 490.4538 0.01 1 490.7108 0.03 4 491.5170 0.04 6 492.4969 0.03 4 492.8314 0.05 7 493.5763 0.04 6 494.4468 0.07 10 498.4420 0.01 1 501.4558 0.04 6 501.6570 0.02 3 502.0417 0.03 4 502.3857 0.04 6 503.3681 0.03 4 503.6494 0.01 1 504.5080 0.03 4 505.4250 0.18 25 505.8740 0.04 6 506.5038 0.11 16 507.0417 0.03 4 507.4879 0.05 7 508.6470 0.03 4 509.4227 0.02 3 511.2178 0.01 1 511.8463 0.03 4 512.1832 0.02 3 512.6718 0.01 1 513.0801 0.03 4 513.3411 0.04 6 513.8093 0.02 3 514.4394 0.06 8 515.4881 0.07 10 516.0118 0.06 8 516.3458 0.05 7 516.7250 0.04 6 517.8016 0.08 11 518.4683 0.20 28 519.2299 0.12 17 519.8018 0.10 14 520.5429 0.50 71 521.5307 1.42 201 522.1421 0.06 8 522.6251 0.10 14 523.2263 0.02 3 523.9573 0.07 10 524.9614 0.08 11 526.3055 0.12 17 527.3563 0.11 16 528.1926 0.09 13 528.9546 0.14 20 529.5968 0.14 20 530.9646 0.25 35 536.5316 99.97 999 538.0532 2.33 330 538.7966 1.08 153 539.9824 0.46 65 540.4229 0.22 31 541.2176 0.15 21 541.7717 0.09 13 542.5738 0.07 10 543.7521 0.08 11 //