MassBank Record: CA000038



 beta-Cryptoxanthin; FAB-EBEB; MS2; m/z: 552.43; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000038
RECORD_TITLE: beta-Cryptoxanthin; FAB-EBEB; MS2; m/z: 552.43; [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: Chisato Tode, Takashi Maoka, Makiko Sugiura, Application of LC-NMR to analysis of carotenoids in foods, J. Sep. Sci. 32, 3659?3663 (2009).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000038.jpg

CH$NAME: beta-Cryptoxanthin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H56O CH$EXACT_MASS: 552.43312 CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C)C CH$IUPAC: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 CH$LINK: CAS 472-70-8 CH$LINK: CHEBI 10362 CH$LINK: KEGG C08591 CH$LINK: LIPIDBANK VCA1013 CH$LINK: NIKKAJI J5.952H CH$LINK: PUBCHEM 10784 SP$SCIENTIFIC_NAME: Citrus reticulata Blanco SP$NAME: Satuma mandarin SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; rosids; malvids; Sapindales; Rutaceae; Citrus SP$LINK: NCBI-TAXONOMY 85571
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$FOCUSED_ION: BASE_PEAK 105.1125 MS$FOCUSED_ION: PRECURSOR_M/Z 552.43 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1125). set 999 for peak(m/z=552.4133,rel=1860).
PK$SPLASH: splash10-1003-2920010000-479b6cf6f48e4dd30e60 PK$NUM_PEAK: 573 PK$PEAK: m/z int. rel.int. 1.1078 0.01 0 14.0209 0.02 0 15.0342 0.09 2 22.9841 0.01 0 25.0290 0.02 0 26.0274 0.26 5 27.0375 1.96 36 28.0424 0.20 4 29.0495 2.21 41 30.0338 0.02 0 31.0286 0.14 3 31.9470 0.02 0 32.8265 0.02 0 35.0548 0.01 0 36.0119 0.01 0 37.0196 0.16 3 38.0375 0.58 11 39.0419 4.86 90 39.4720 0.01 0 40.0444 0.59 11 41.0564 12.24 228 42.0628 0.18 3 42.6673 0.02 0 43.0620 6.90 128 43.5443 0.01 0 44.0378 0.12 2 45.0459 0.20 4 48.0318 0.01 0 48.5161 0.01 0 49.0378 0.11 2 50.0335 1.26 23 51.0415 3.12 58 52.0509 1.23 23 53.0580 6.17 115 54.0695 0.25 5 55.0738 18.47 344 56.0843 0.33 6 57.0885 5.15 96 58.0860 0.03 1 59.0755 0.79 15 59.5125 0.01 0 60.0382 0.03 1 60.6683 0.01 0 61.0409 0.16 3 61.3684 0.01 0 62.0410 0.90 17 63.0547 2.81 52 64.0457 0.60 11 65.0606 5.19 97 66.0676 0.86 16 67.0774 8.95 167 68.0766 0.28 5 69.0914 24.41 454 69.6944 0.01 0 70.0859 0.16 3 70.5285 0.03 1 71.0790 1.37 25 71.6837 0.01 0 72.0754 0.02 0 72.3235 0.01 0 73.0678 0.06 1 74.0330 0.70 13 75.0622 1.09 20 75.6257 0.08 1 76.0640 0.71 13 77.0628 16.50 307 78.0658 3.35 62 79.0754 16.95 315 80.0817 1.85 34 81.0908 19.50 363 82.0902 0.43 8 83.1024 5.33 99 84.0758 0.09 2 85.0894 4.40 82 86.0489 0.34 6 87.0587 0.59 11 88.0734 0.27 5 89.0856 1.91 36 90.0785 0.71 13 91.0902 37.69 701 92.0966 3.47 65 93.1077 25.80 480 94.1151 1.45 27 95.1220 19.67 366 96.1014 0.46 9 96.6343 0.01 0 97.1227 1.25 23 98.0687 0.30 6 98.3581 0.02 0 99.0824 0.25 5 99.4060 0.01 0 100.0306 0.12 2 101.0871 0.63 12 102.0832 2.07 39 103.0981 6.66 124 104.1044 3.15 59 105.1125 53.68 999 106.1193 4.75 88 107.1235 24.57 457 108.1203 1.42 26 109.1345 10.50 195 110.1095 0.38 7 111.1204 1.00 19 111.5835 0.02 0 112.0734 0.10 2 113.0835 0.45 8 114.1043 0.73 14 115.0830 20.43 380 116.0896 7.49 139 117.0937 21.40 398 118.1006 4.23 79 119.1063 52.78 982 120.1094 5.23 97 121.1165 18.25 340 122.1250 1.14 21 123.1188 5.61 104 124.1179 0.25 5 125.1330 0.55 10 126.0619 1.09 20 127.0756 7.48 139 128.0742 23.90 445 129.0809 28.79 536 130.0847 11.30 210 131.0952 31.24 581 132.0986 5.81 108 133.1073 27.28 508 134.1091 2.39 44 135.1098 8.19 152 136.1130 0.45 8 137.1282 3.11 58 138.0925 0.44 8 139.0743 3.38 63 140.1283 1.25 23 141.0806 20.76 386 142.0914 19.07 355 143.0992 35.68 664 144.1093 10.52 196 145.1135 38.15 710 146.1215 3.56 66 147.1263 12.22 227 148.1431 0.99 18 149.1359 3.82 71 149.5975 0.15 3 150.1131 0.78 15 151.1091 2.63 49 152.0991 7.79 145 153.1038 11.53 215 154.1135 5.77 107 155.1214 24.05 448 156.1301 14.44 269 157.1382 33.73 628 158.1486 6.58 122 159.1570 21.36 398 160.1634 2.70 50 161.1721 7.19 134 162.1661 0.57 11 163.1526 1.92 36 164.1342 1.37 25 165.1277 18.10 337 166.1429 6.57 122 167.1435 15.79 294 168.1486 6.76 126 169.1558 23.68 441 170.1609 8.43 157 171.1668 18.94 352 172.1663 3.52 66 173.1735 11.97 223 174.1688 1.14 21 175.1886 7.67 143 176.1332 1.85 34 177.1754 4.07 76 178.1212 9.59 178 179.1268 15.69 292 180.1316 6.88 128 181.1370 17.68 329 182.1430 6.84 127 183.1482 20.72 386 184.1513 4.40 82 185.1620 10.34 192 186.1506 1.84 34 187.1653 5.65 105 188.1509 0.91 17 189.1257 5.42 101 190.1124 2.08 39 191.1095 6.67 124 192.1242 6.51 121 193.1324 13.53 252 194.1411 6.93 129 195.1433 18.22 339 196.1475 5.13 95 197.1578 14.88 277 198.1716 2.31 43 199.1701 5.75 107 200.1521 1.28 24 201.1731 4.50 84 202.1190 4.43 82 203.1467 6.99 130 204.1335 2.41 45 205.1321 6.60 123 206.1427 5.10 95 207.1510 11.64 217 208.1568 4.29 80 209.1660 12.97 241 210.1799 2.59 48 211.1929 6.23 116 212.1963 1.22 23 213.1800 2.54 47 214.1843 0.61 11 215.1589 4.75 88 216.1568 2.19 41 217.1667 5.67 106 218.1684 2.34 44 219.1820 6.59 123 220.1917 3.12 58 221.1976 8.21 153 222.2153 2.39 44 223.2090 6.49 121 224.2117 1.36 25 225.2379 3.95 74 226.1939 1.51 28 227.2148 2.16 40 228.1794 1.76 33 229.1862 4.05 75 230.1717 1.87 35 231.1879 4.60 86 232.1871 2.17 40 233.1982 5.49 102 234.2227 1.81 34 235.2202 5.07 94 236.2209 1.35 25 237.2364 4.06 76 238.2349 0.82 15 239.2164 3.55 66 240.2041 0.85 16 241.2166 2.69 50 242.1991 1.27 24 243.2167 3.51 65 244.2100 1.49 28 245.2109 3.88 72 246.2280 1.60 30 247.2223 4.41 82 248.2358 1.10 20 249.2452 3.46 64 250.2390 1.03 19 251.2548 2.85 53 252.2142 1.30 24 253.2402 3.08 57 254.2287 1.05 20 255.2408 2.77 52 256.2257 1.18 22 257.2296 2.70 50 258.2339 1.10 20 259.2400 2.84 53 260.2565 1.23 23 261.2529 2.99 56 262.2787 0.72 13 263.2641 2.42 45 264.2599 0.69 13 265.2735 2.28 42 266.2641 0.82 15 267.2782 2.62 49 268.2547 1.00 19 269.2650 2.68 50 270.2698 0.79 15 271.2599 1.54 29 272.2634 0.78 15 273.2686 1.89 35 274.2827 0.57 11 275.2928 1.86 35 275.7753 0.31 6 276.2856 1.17 22 277.2743 1.39 26 278.2895 0.54 10 279.2831 1.71 32 280.2667 0.66 12 281.2841 1.72 32 282.2740 0.85 16 283.2787 1.71 32 284.2822 0.50 9 285.2948 1.64 31 286.2653 0.42 8 287.2839 1.32 25 288.2984 0.41 8 289.2898 1.39 26 290.2726 0.40 7 291.2703 1.05 20 292.2975 0.37 7 293.2970 0.99 18 294.2778 0.44 8 295.2691 0.89 17 296.2664 0.48 9 297.2932 1.14 21 298.2850 0.54 10 299.2742 0.82 15 300.2972 0.34 6 301.2795 0.92 17 302.2678 0.36 7 303.2885 0.95 18 303.7484 0.06 1 304.3007 0.38 7 305.3028 0.83 15 306.2611 0.43 8 307.2885 0.76 14 308.3103 0.29 5 309.2824 0.63 12 309.8147 0.08 1 310.3134 0.37 7 311.2976 0.69 13 312.2952 0.17 3 313.2871 0.65 12 314.2675 0.17 3 315.3185 0.79 15 316.2713 0.24 4 317.2993 0.93 17 318.3053 0.27 5 319.3013 0.95 18 320.2607 0.45 8 321.3187 0.68 13 322.3270 0.33 6 323.3105 0.39 7 324.3029 0.17 3 324.6631 0.04 1 325.3073 0.43 8 326.2942 0.10 2 327.3107 0.49 9 327.6594 0.07 1 328.3151 0.22 4 329.3048 0.73 14 330.4064 0.30 6 331.3274 0.68 13 332.3353 0.45 8 333.3272 1.08 20 334.3442 0.32 6 335.3379 0.64 12 336.3200 0.26 5 337.3198 0.52 10 338.3405 0.32 6 339.3171 0.22 4 339.9394 0.07 1 340.3366 0.16 3 340.7809 0.04 1 341.3327 0.37 7 342.3569 0.32 6 343.3209 0.51 9 344.3631 0.25 5 345.3200 0.67 12 346.3684 1.00 19 347.3448 0.66 12 348.3508 0.47 9 349.3422 0.76 14 350.3470 0.28 5 351.3343 0.39 7 352.3335 0.09 2 353.3225 0.29 5 354.3589 0.10 2 355.3286 0.27 5 356.3380 0.10 2 357.3505 0.55 10 358.3912 0.20 4 359.3642 0.93 17 360.3417 0.44 8 361.3622 0.59 11 362.3488 0.73 14 363.3209 0.39 7 364.4376 0.20 4 365.3966 0.16 3 366.3470 0.12 2 366.8221 0.03 1 367.3785 0.26 5 367.7401 0.09 2 368.3881 0.19 4 369.4056 0.22 4 369.8582 0.04 1 370.4008 0.17 3 371.3607 0.29 5 372.3325 0.24 4 373.3678 0.32 6 374.4283 0.21 4 374.7086 0.07 1 375.3813 0.63 12 376.4067 0.33 6 377.4441 0.21 4 378.1864 0.04 1 378.7634 0.03 1 379.3671 0.14 3 379.7420 0.04 1 380.3458 0.05 1 381.3777 0.20 4 382.3935 0.10 2 383.3991 0.26 5 383.9957 0.05 1 384.4299 0.15 3 384.8139 0.05 1 385.4106 0.45 8 385.7356 0.06 1 386.4269 0.37 7 387.4005 0.39 7 387.7728 0.04 1 388.4481 0.35 7 389.3347 0.12 2 390.3218 0.11 2 390.8554 0.02 0 391.4126 0.29 5 392.2803 0.05 1 392.9026 0.02 0 393.3905 0.15 3 393.7202 0.04 1 394.4343 0.56 10 395.4043 0.16 3 395.9086 0.03 1 396.4262 0.05 1 397.4038 0.30 6 398.3919 0.22 4 398.7484 0.06 1 399.4259 0.72 13 399.9215 0.05 1 400.4871 0.34 6 401.4066 0.31 6 402.4060 0.27 5 402.8341 0.05 1 403.4247 0.37 7 404.4109 0.15 3 405.4564 0.16 3 406.4311 0.10 2 406.5891 0.04 1 407.4516 0.36 7 408.4457 0.12 2 409.3823 0.08 1 410.0087 0.07 1 411.3946 0.15 3 412.4363 0.58 11 413.4309 0.33 6 414.4286 0.29 5 415.4485 0.64 12 416.4123 0.29 5 416.8110 0.06 1 417.4194 0.19 4 418.4768 0.10 2 418.8489 0.07 1 419.3570 0.15 3 420.4456 0.15 3 421.3600 0.13 2 422.3896 0.11 2 423.8819 0.15 3 425.3286 0.22 4 426.0069 0.10 2 427.3637 0.18 3 428.4073 0.86 16 430.5420 0.56 10 432.4701 0.13 2 432.8856 0.10 2 433.4180 0.21 4 434.3822 0.07 1 434.7949 0.06 1 435.4546 0.08 1 437.3317 0.19 4 441.9586 1.02 19 443.8279 0.50 9 445.4814 0.81 15 446.4762 0.94 17 447.5289 0.06 1 448.3106 0.08 1 448.9296 0.01 0 449.4953 0.11 2 450.4993 0.06 1 451.4876 0.14 3 452.4356 0.47 9 453.4975 0.17 3 454.5034 0.15 3 456.4649 0.39 7 457.3526 0.30 6 458.4549 0.37 7 459.4715 0.78 15 460.4926 44.37 826 461.1660 0.33 6 462.1783 0.11 2 462.7599 0.07 1 463.4912 0.10 2 463.8464 0.06 1 464.3808 0.09 2 464.8338 0.02 0 465.5251 0.16 3 465.7813 0.05 1 466.4771 0.14 3 466.9183 0.04 1 467.5106 0.20 4 468.4508 0.39 7 468.9617 0.05 1 469.5629 0.07 1 470.3967 0.12 2 471.5015 0.28 5 472.5057 0.74 14 473.5159 1.21 23 474.1811 0.05 1 475.2047 0.04 1 476.3425 0.06 1 477.3545 0.08 1 477.8878 0.02 0 478.5299 0.10 2 478.7785 0.02 0 479.0862 0.04 1 479.4990 0.10 2 479.8452 0.03 1 480.4341 0.06 1 481.3352 0.12 2 481.6326 0.09 2 482.4998 0.10 2 483.4557 0.17 3 484.4473 0.08 1 484.8011 0.04 1 485.1060 0.02 0 485.4952 0.02 0 486.4011 0.05 1 487.4254 0.06 1 488.2248 0.03 1 489.2626 0.05 1 490.4234 0.06 1 490.7343 0.03 1 491.4450 0.11 2 491.8078 0.04 1 492.4193 0.07 1 493.4722 0.11 2 494.5252 0.21 4 495.4775 0.15 3 495.9011 0.03 1 496.4980 0.21 4 497.5555 0.05 1 498.3229 0.06 1 498.9139 0.03 1 499.5080 0.03 1 500.1643 0.03 1 500.4191 0.02 0 500.9362 0.03 1 501.5940 0.05 1 502.1230 0.05 1 502.4889 0.04 1 502.8460 0.04 1 503.5188 0.09 2 504.4120 0.07 1 506.0779 0.15 3 507.4792 0.21 4 508.4430 0.19 4 509.4942 0.13 2 510.5439 0.18 3 511.5227 0.06 1 512.6953 0.10 2 514.1815 0.09 2 515.1945 0.06 1 515.9326 0.07 1 516.9531 0.08 1 517.8539 0.06 1 518.6186 0.23 4 519.4677 0.44 8 520.5195 0.25 5 521.4959 0.54 10 522.4931 0.67 12 523.4193 0.13 2 524.0629 0.02 0 524.4743 0.11 2 524.8664 0.07 1 525.5427 0.08 1 526.3077 0.06 1 534.5005 3.80 71 535.5724 1.59 30 536.5303 3.49 65 537.5713 16.24 302 538.5811 0.63 12 552.4133 99.96 999 555.9523 3.90 73 557.2205 1.32 25 558.5272 0.63 12 560.0411 0.31 6 561.3643 0.22 4 //