MassBank Record: CA000022



 alpha-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: CA000022
RECORD_TITLE: alpha-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] CA000022.jpg

CH$NAME: alpha-Carotene CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56 CH$EXACT_MASS: 536.43820 CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CCC1)C)C CH$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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ CH$LINK: CAS 7488-99-5 CH$LINK: CHEBI 28425 CH$LINK: KEGG C05433 CH$LINK: LIPIDBANK VCA0009 CH$LINK: NIKKAJI J5.728B CH$LINK: PUBCHEM 7797
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$FOCUSED_ION: BASE_PEAK 105.0919 MS$FOCUSED_ION: PRECURSOR_M/Z 536.44 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0919). set 999 for peak(m/z=536.5389,rel=8949).
PK$SPLASH: splash10-000i-2920050000-2310dd15b9becc3ecaeb PK$NUM_PEAK: 725 PK$PEAK: m/z int. rel.int. 8.1505 0.03 3 11.5499 0.01 1 12.9915 0.01 1 15.0176 0.02 2 22.9901 0.04 4 25.0076 0.01 1 26.0134 0.06 5 27.0246 0.36 32 28.0317 0.05 4 29.0353 0.40 36 29.3932 0.01 1 30.0198 0.01 1 36.3425 0.01 1 37.0126 0.05 4 38.0071 0.13 12 38.2084 0.01 1 38.4404 0.01 1 39.0212 1.00 90 40.0314 0.17 15 41.0388 2.39 214 42.0095 0.03 3 42.7376 0.01 1 43.0519 0.99 89 44.0305 0.01 1 45.0274 0.01 1 48.0016 0.01 1 48.9666 0.02 2 50.0125 0.34 30 50.5553 0.01 1 51.0229 0.74 66 51.6118 0.01 1 52.0401 0.30 27 53.0429 1.27 114 54.0756 0.04 4 55.0565 4.01 359 56.0558 0.12 11 56.4125 0.01 1 57.0746 0.35 31 59.0719 0.01 1 61.0324 0.03 3 61.3876 0.01 1 62.0335 0.15 13 62.6105 0.02 2 63.0400 0.70 63 64.0470 0.14 13 65.0428 1.14 102 66.0542 0.21 19 66.4177 0.01 1 67.0553 1.80 161 68.0694 0.08 7 68.4925 0.02 2 69.0754 4.31 386 69.6976 0.01 1 70.0826 0.05 4 70.5659 0.01 1 71.1015 0.04 4 73.0281 0.02 2 74.0050 0.10 9 75.0684 0.27 24 76.0319 0.18 16 76.3164 0.01 1 77.0433 3.79 339 77.5166 0.05 4 78.0430 0.76 68 78.4173 0.03 3 79.0566 3.47 311 79.7561 0.03 3 80.0596 0.46 41 81.0752 4.95 443 82.0429 0.07 6 82.5647 0.02 2 83.0811 0.60 54 83.7409 0.01 1 84.0576 0.02 2 84.6829 0.01 1 85.0614 0.01 1 86.0227 0.06 5 86.5623 0.01 1 87.0250 0.09 8 88.0523 0.12 11 89.0343 0.31 28 89.5261 0.02 2 90.0828 0.12 11 91.0743 7.94 711 92.0693 0.92 82 93.0964 5.43 486 94.1011 0.37 33 95.1067 3.54 317 96.0939 0.05 4 96.4357 0.02 2 97.1188 0.16 14 98.0434 0.06 5 99.0568 0.04 4 99.3840 0.01 1 100.0452 0.03 3 101.1063 0.19 17 101.5841 0.02 2 102.0623 0.49 44 102.3538 0.04 4 103.0794 1.45 130 103.5150 0.03 3 104.0803 0.65 58 105.0919 11.16 999 106.0916 0.97 87 107.1085 4.32 387 108.1127 0.30 27 108.3923 0.02 2 109.1121 1.37 123 110.0074 0.03 3 111.0803 0.08 7 111.6148 0.02 2 112.0726 0.02 2 113.0533 0.10 9 113.5159 0.06 5 114.2401 0.09 8 115.0662 4.08 365 116.0643 1.51 135 117.0797 4.26 381 118.0781 0.88 79 119.0910 9.26 829 120.1001 0.93 83 121.1025 3.30 295 122.0931 0.53 47 122.6094 0.04 4 123.1114 3.82 342 124.0606 0.10 9 124.4398 0.03 3 124.7473 0.07 6 125.0549 0.06 5 126.0090 0.21 19 127.0578 1.39 124 128.0584 4.09 366 129.0615 5.71 511 129.6331 0.04 4 130.0698 1.92 172 131.0820 5.49 491 132.0886 1.25 112 132.5238 0.06 5 133.0938 4.11 368 134.0858 0.34 30 135.1098 0.60 54 135.5521 0.01 1 136.0675 0.11 10 137.1208 0.33 30 137.4532 0.05 4 137.6884 0.02 2 138.0629 0.06 5 138.4525 0.03 3 139.0534 0.48 43 139.5991 0.02 2 140.0800 0.21 19 141.0562 3.83 343 141.5637 0.05 4 142.0741 3.40 304 143.0793 6.24 559 144.0965 2.14 192 145.1010 6.85 613 146.1132 0.50 45 147.1237 2.09 187 147.6859 0.01 1 148.0791 0.08 7 148.4232 0.03 3 149.1323 0.28 25 149.7134 0.03 3 150.0553 0.12 11 151.1035 0.37 33 152.0773 1.48 132 153.0876 2.22 199 154.0906 1.22 109 155.1081 4.43 397 156.1168 2.28 204 157.1208 5.47 490 158.1546 0.99 89 159.1506 2.97 266 160.1598 0.24 21 160.5999 0.01 1 161.1574 0.92 82 161.5011 0.04 4 162.2703 0.05 4 163.1161 0.33 30 163.7120 0.06 5 164.1062 0.18 16 165.1141 3.18 285 165.6689 0.07 6 166.1217 1.28 115 167.1122 2.78 249 168.1323 1.27 114 169.1476 3.85 345 170.1305 1.22 109 171.1500 2.70 242 172.1480 0.35 31 172.6750 0.10 9 173.1605 1.28 115 174.1168 0.26 23 175.1571 0.91 81 175.6990 0.03 3 176.0979 0.25 22 177.1632 0.77 69 178.1010 1.56 140 179.1147 2.59 232 180.1052 1.12 100 181.1271 3.09 277 182.1300 1.26 113 183.1307 3.29 295 184.1656 0.62 56 185.1507 1.60 143 185.5897 0.06 5 186.1462 0.49 44 186.5868 0.06 5 187.1633 0.68 61 188.1347 0.23 21 189.1067 0.86 77 190.0749 0.43 38 191.0984 1.16 104 192.1112 1.10 98 193.1245 2.25 201 194.1286 1.13 101 194.4727 0.09 8 195.1331 3.18 285 196.1396 0.80 72 197.1424 2.37 212 197.6447 0.07 6 198.1598 0.42 38 198.6173 0.03 3 199.1552 0.80 72 200.1496 0.29 26 201.1854 0.54 48 202.1188 0.84 75 203.1161 1.00 90 204.1364 0.44 39 204.6390 0.02 2 205.1275 0.99 89 206.1347 0.86 77 207.1296 1.86 167 208.1702 0.68 61 209.1603 2.19 196 209.6259 0.02 2 210.1721 0.45 40 211.1788 1.17 105 211.7183 0.04 4 212.1915 0.24 21 213.1791 0.37 33 214.1658 0.16 14 214.5174 0.02 2 215.1443 0.96 86 215.6039 0.02 2 216.1474 0.34 30 216.4581 0.07 6 217.1395 0.67 60 217.5725 0.02 2 218.1703 0.28 25 219.1519 0.77 69 219.5782 0.05 4 220.1751 0.54 48 221.1845 1.24 111 222.1971 0.38 34 223.2002 1.00 90 224.2122 0.24 21 224.5149 0.04 4 225.2082 0.49 44 226.1534 0.29 26 227.1998 0.33 30 228.1783 0.37 33 229.1672 0.70 63 230.1806 0.32 29 231.1802 0.56 50 231.5305 0.04 4 232.1858 0.36 32 233.1690 0.72 64 233.7833 0.03 3 234.2409 0.48 43 235.2019 0.86 77 236.2018 0.27 24 237.2306 0.59 53 238.2055 0.23 21 238.6352 0.03 3 239.2093 0.58 52 239.7963 0.06 5 240.2177 0.34 30 240.5934 0.04 4 241.2150 0.34 30 242.1640 0.28 25 242.5800 0.04 4 243.2162 0.52 47 244.1458 0.28 25 245.1988 0.38 34 246.2091 0.23 21 246.7416 0.02 2 247.2226 0.55 49 248.2021 0.19 17 249.2406 0.56 50 250.2387 0.13 12 250.7257 0.03 3 251.2500 0.36 32 252.2343 0.19 17 253.2304 0.47 42 254.2254 0.19 17 255.2250 0.25 22 255.6639 0.04 4 256.2076 0.17 15 256.6237 0.01 1 257.2020 0.29 26 258.1837 0.18 16 259.2418 0.44 39 260.2370 0.12 11 260.7628 0.03 3 261.2368 0.46 41 262.2556 0.07 6 262.6336 0.02 2 263.2646 0.39 35 263.8123 0.04 4 264.3716 0.12 11 265.2633 0.43 38 265.7020 0.04 4 266.3004 0.21 19 267.2894 0.40 36 267.8712 0.09 8 268.3079 0.15 13 269.2535 0.37 33 269.6257 0.02 2 270.1964 0.10 9 271.2531 0.24 21 272.2468 0.06 5 273.2796 0.18 16 274.2508 0.11 10 275.2366 0.24 21 275.7260 0.01 1 276.2327 0.08 7 276.5682 0.01 1 277.2910 0.22 20 277.8109 0.02 2 278.2444 0.08 7 278.6377 0.04 4 279.2701 0.31 28 279.7556 0.01 1 280.2513 0.09 8 281.2933 0.23 21 282.2822 0.10 9 282.7503 0.01 1 283.2269 0.10 9 284.2780 0.03 3 285.2573 0.14 13 285.6577 0.03 3 286.2527 0.09 8 286.8017 0.03 3 287.2916 0.22 20 288.2629 0.09 8 288.5916 0.05 4 289.2893 0.16 14 289.5848 0.03 3 290.2610 0.15 13 290.8350 0.03 3 291.2777 0.15 13 291.8460 0.01 1 292.2427 0.09 8 293.3003 0.19 17 293.7736 0.05 4 294.2426 0.08 7 294.6582 0.01 1 295.2413 0.08 7 296.1869 0.06 5 297.1125 0.04 4 297.4157 0.02 2 298.2187 0.02 2 299.2400 0.10 9 300.2513 0.05 4 300.7051 0.01 1 301.2456 0.13 12 301.6011 0.02 2 302.2126 0.07 6 303.3112 0.22 20 304.1904 0.08 7 305.2852 0.12 11 306.2862 0.06 5 306.8142 0.01 1 307.3409 0.12 11 307.7027 0.01 1 308.3061 0.04 4 309.2093 0.08 7 310.3442 0.04 4 310.6120 0.06 5 311.2679 0.09 8 312.2078 0.04 4 312.8132 0.03 3 313.2651 0.11 10 314.2734 0.04 4 314.4806 0.02 2 314.8123 0.03 3 315.3094 0.09 8 316.2861 0.05 4 317.3326 0.24 21 318.3040 0.10 9 319.3233 0.12 11 320.3196 0.12 11 320.7982 0.02 2 321.2986 0.15 13 322.3127 0.08 7 322.6000 0.02 2 323.4111 0.04 4 324.2630 0.01 1 324.9703 0.02 2 325.2934 0.09 8 326.3060 0.02 2 326.7377 0.02 2 327.2304 0.08 7 327.4955 0.03 3 328.4303 0.06 5 329.3767 0.11 10 329.8159 0.02 2 330.2827 0.05 4 330.7858 0.03 3 331.3193 0.14 13 332.3358 0.15 13 333.3641 0.16 14 334.2794 0.09 8 334.8423 0.01 1 335.3762 0.06 5 336.1234 0.03 3 336.3077 0.01 1 337.3206 0.02 2 337.7227 0.02 2 338.2060 0.02 2 338.6545 0.02 2 338.9681 0.02 2 339.3223 0.05 4 339.8145 0.02 2 340.2544 0.03 3 340.8105 0.01 1 341.3376 0.06 5 342.2976 0.04 4 342.8045 0.02 2 343.3304 0.11 10 344.2092 0.06 5 344.8296 0.04 4 345.3425 0.13 12 346.3466 0.15 13 347.3175 0.10 9 347.7884 0.03 3 348.3669 0.03 3 349.0153 0.02 2 349.3177 0.04 4 350.2163 0.03 3 351.2295 0.04 4 353.2310 0.02 2 353.5072 0.02 2 354.3751 0.03 3 355.3755 0.06 5 356.3571 0.01 1 356.7599 0.01 1 357.2806 0.10 9 357.7315 0.01 1 358.3047 0.08 7 358.7222 0.02 2 359.3434 0.12 11 359.9865 0.03 3 360.4405 0.06 5 360.7446 0.01 1 361.3150 0.05 4 363.3017 0.04 4 364.9593 0.02 2 365.3460 0.04 4 366.3784 0.05 4 366.9063 0.05 4 367.1782 0.02 2 368.1599 0.03 3 369.3425 0.07 6 369.9026 0.03 3 370.8948 0.01 1 371.4011 0.03 3 372.3658 0.05 4 373.1459 0.02 2 373.4937 0.03 3 374.0948 0.02 2 374.4005 0.02 2 375.3161 0.03 3 375.6087 0.03 3 376.5928 0.02 2 377.3893 0.02 2 377.7082 0.02 2 378.4712 0.06 5 379.0843 0.02 2 379.4309 0.06 5 380.3442 0.04 4 380.9472 0.02 2 381.3638 0.05 4 381.9728 0.02 2 382.3647 0.06 5 382.8397 0.02 2 383.4196 0.08 7 384.2458 0.04 4 384.6290 0.01 1 385.3008 0.08 7 385.5603 0.02 2 386.3867 0.10 9 387.1592 0.04 4 387.4143 0.03 3 388.4800 0.08 7 388.9290 0.01 1 389.3869 0.03 3 390.2953 0.03 3 391.3438 0.03 3 391.6252 0.04 4 392.0438 0.02 2 392.3209 0.03 3 393.3697 0.05 4 393.5491 0.02 2 394.4010 0.03 3 395.4062 0.03 3 395.6044 0.02 2 396.0105 0.04 4 396.5112 0.05 4 397.0323 0.03 3 397.4108 0.14 13 398.3891 0.07 6 398.6555 0.02 2 398.9001 0.01 1 399.4563 0.12 11 399.9689 0.08 7 400.4086 0.09 8 400.8528 0.02 2 401.0741 0.02 2 401.3756 0.03 3 402.0965 0.03 3 402.5859 0.03 3 402.8320 0.01 1 403.2384 0.02 2 404.2989 0.03 3 405.0870 0.01 1 405.3405 0.02 2 406.3050 0.01 1 406.9534 0.03 3 407.7782 0.02 2 408.2460 0.03 3 409.4046 0.06 5 411.3010 0.08 7 411.5095 0.04 4 412.4067 0.35 31 413.4610 0.35 31 413.8760 0.03 3 414.4265 0.10 9 414.9625 0.03 3 415.5612 0.04 4 416.5502 0.01 1 418.0522 0.03 3 418.4951 0.02 2 418.9512 0.01 1 419.5952 0.02 2 419.9595 0.02 2 420.4520 0.02 2 421.5727 0.02 2 422.0405 0.01 1 422.4297 0.02 2 423.4019 0.05 4 423.9645 0.04 4 424.7313 0.08 7 425.2328 0.06 5 426.1877 0.14 13 427.4183 0.17 15 427.8368 0.08 7 428.3545 0.12 11 428.8197 0.02 2 429.4686 0.08 7 430.4341 0.11 10 431.1518 0.01 1 431.5310 0.01 1 431.9963 0.02 2 432.1743 0.01 1 433.5631 0.03 3 433.8315 0.03 3 434.3232 0.04 4 435.2920 0.03 3 435.5036 0.01 1 435.8158 0.01 1 436.3893 0.03 3 437.7975 0.01 1 438.2295 0.04 4 438.6119 0.03 3 439.3067 0.02 2 439.8029 0.01 1 440.4131 0.07 6 440.8802 0.04 4 441.2203 0.04 4 441.4072 0.02 2 441.7649 0.02 2 442.3897 0.07 6 442.6306 0.04 4 442.8145 0.02 2 443.5095 0.13 12 444.4893 4.38 392 445.2384 0.09 8 445.8469 0.07 6 446.3062 0.03 3 447.1972 0.03 3 447.6143 0.03 3 447.9804 0.04 4 448.6440 0.01 1 449.0699 0.02 2 449.4009 0.02 2 449.6562 0.03 3 450.4176 0.05 4 451.3176 0.08 7 451.5291 0.03 3 452.0266 0.02 2 452.4905 0.05 4 453.0143 0.02 2 453.4053 0.03 3 453.9568 0.04 4 454.2690 0.03 3 454.7170 0.01 1 454.9957 0.01 1 455.4057 0.06 5 455.6246 0.02 2 456.4418 0.11 10 456.9249 0.03 3 457.5437 0.19 17 458.5726 0.02 2 458.7624 0.01 1 459.6995 0.02 2 459.9885 0.02 2 460.4293 0.01 1 461.1052 0.03 3 461.3782 0.03 3 462.1344 0.03 3 462.4512 0.07 6 462.8688 0.02 2 463.2294 0.04 4 463.4791 0.02 2 463.9273 0.02 2 464.4880 0.07 6 464.7990 0.02 2 465.5321 0.09 8 466.0184 0.04 4 466.4711 0.07 6 466.9486 0.08 7 467.2305 0.03 3 467.7096 0.06 5 468.5567 0.30 27 469.2622 0.04 4 470.1532 0.07 6 470.7536 0.06 5 471.6798 0.06 5 472.1385 0.04 4 472.3750 0.03 3 472.6157 0.02 2 472.9687 0.02 2 473.4807 0.01 1 473.8556 0.02 2 474.5587 0.05 4 474.9964 0.01 1 475.5201 0.02 2 475.9214 0.02 2 476.1241 0.01 1 476.3839 0.01 1 477.5073 0.04 4 478.3858 0.05 4 478.8717 0.01 1 479.3926 0.14 13 479.6845 0.09 8 480.5149 0.76 68 481.2155 0.02 2 481.5934 0.03 3 482.2386 0.02 2 482.6429 0.04 4 486.2836 0.02 2 487.7670 0.02 2 490.3691 0.04 4 491.5330 0.04 4 492.4546 0.02 2 493.5836 0.02 2 494.1649 0.01 1 494.5330 0.02 2 496.5679 0.04 4 499.6501 0.01 1 500.2025 0.02 2 500.3540 0.01 1 501.1367 0.02 2 502.2866 0.02 2 503.1320 0.03 3 503.4716 0.01 1 504.2996 0.01 1 504.6363 0.02 2 505.0751 0.04 4 505.5110 0.04 4 506.4804 0.09 8 507.2211 0.01 1 507.6774 0.04 4 508.5201 0.02 2 509.3586 0.02 2 510.1008 0.03 3 510.7657 0.01 1 512.9225 0.03 3 514.0864 0.04 4 514.7267 0.02 2 515.7740 0.04 4 516.4508 0.03 3 516.9716 0.04 4 517.2531 0.04 4 517.7812 0.06 5 518.4625 0.25 22 518.9366 0.06 5 519.5260 0.12 11 520.5254 0.26 23 521.5511 1.11 99 522.3507 0.06 5 522.7199 0.06 5 523.0716 0.06 5 523.5794 0.07 6 524.0259 0.10 9 524.6096 0.09 8 525.0839 0.10 9 525.8297 0.17 15 526.0792 0.12 11 526.7491 0.11 10 527.5577 0.17 15 528.5458 0.18 16 529.5735 0.26 23 536.5389 99.97 999 539.0740 1.13 101 539.7706 0.57 51 540.7175 0.23 21 541.7805 0.12 11 542.2675 0.09 8 542.8523 0.08 7 543.3613 0.06 5 543.9242 0.04 4 //