MassBank Record: CA000094



 Phytoene; FAB-EBEB; MS2; m/z: 544.50; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000094
RECORD_TITLE: Phytoene; FAB-EBEB; MS2; m/z: 544.50; [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] CA000094.jpg

CH$NAME: Phytoene CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H64 CH$EXACT_MASS: 544.50080 CH$SMILES: C(C)(C)=CCCC(C)=CCCC(C)=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C CH$IUPAC: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CH$LINK: CAS 540-04-5 CH$LINK: CHEBI 8191 CH$LINK: KEGG C05413 CH$LINK: LIPIDBANK VCA1001 CH$LINK: PUBCHEM 7779
AC$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 69.0245 MS$FOCUSED_ION: PRECURSOR_M/Z 544.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=69.0245). set 999 for peak(m/z=544.5237,rel=24706).
PK$SPLASH: splash10-0006-1100090000-5394678efb01043efa07 PK$NUM_PEAK: 512 PK$PEAK: m/z int. rel.int. 0.0552 0.05 12 1.1112 0.01 2 1.1649 0.01 2 4.0429 0.01 2 8.2180 0.01 2 10.9383 0.05 12 12.5410 0.01 2 17.6833 0.03 7 24.5899 0.02 5 26.5742 0.01 2 27.0085 0.06 15 27.3336 0.01 2 27.5517 0.02 5 28.0080 0.02 5 29.0022 0.06 15 29.1348 0.03 7 29.8711 0.01 2 30.9962 0.01 2 36.3317 0.04 10 38.0172 0.02 5 39.0206 0.15 37 39.9668 0.01 2 41.0045 0.38 95 42.0016 0.06 15 43.0354 0.08 20 43.9081 0.01 2 49.9832 0.01 2 50.9603 0.02 5 51.9872 0.07 17 53.0232 0.18 45 54.0145 0.03 7 55.0120 0.39 97 56.0212 0.01 2 56.3803 0.03 7 57.0298 0.11 27 58.2867 0.01 2 59.2876 0.01 2 60.5077 0.01 2 60.8741 0.01 2 64.0442 0.02 5 64.9940 0.06 15 65.9379 0.06 15 66.1019 0.03 7 67.0047 0.20 50 67.5130 0.01 2 67.9914 0.13 32 68.2493 0.02 5 68.5574 0.01 2 69.0245 4.01 999 69.9991 0.10 25 70.9902 0.03 7 72.0545 0.01 2 72.2184 0.01 2 73.0427 0.02 5 75.0237 0.01 2 76.0395 0.01 2 76.9813 0.15 37 77.9920 0.10 25 79.0130 0.38 95 80.0431 0.13 32 80.5037 0.02 5 81.0094 1.68 419 82.0551 0.02 5 83.0203 0.14 35 83.3899 0.01 2 84.1065 0.02 5 84.5683 0.01 2 84.9806 0.02 5 88.0309 0.03 7 88.9966 0.05 12 89.3034 0.01 2 89.9974 0.03 7 90.4227 0.02 5 90.6304 0.02 5 90.9954 0.34 85 92.0185 0.19 47 93.0285 0.71 177 94.0378 0.16 40 94.5151 0.02 5 95.0121 0.52 130 95.4929 0.01 2 96.0357 0.07 17 97.0551 0.07 17 97.7641 0.05 12 98.1344 0.06 15 101.0288 0.02 5 102.4922 0.01 2 103.0605 0.06 15 103.9569 0.09 22 105.0306 0.50 125 106.0279 0.17 42 106.4588 0.05 12 107.0399 0.52 130 107.9609 0.05 12 108.1097 0.02 5 108.3683 0.01 2 109.0729 0.32 80 109.4915 0.01 2 112.6627 0.03 7 112.9626 0.02 5 113.9582 0.01 2 114.9882 0.17 42 115.3644 0.02 5 115.9880 0.07 17 116.1916 0.02 5 116.9774 0.15 37 117.3931 0.01 2 118.0305 0.03 7 119.0293 0.93 232 119.9937 0.14 35 121.0298 0.91 227 122.0648 0.10 25 123.0197 0.15 37 124.0400 0.03 7 124.8154 0.01 2 125.2716 0.01 2 126.9249 0.02 5 127.4293 0.03 7 127.9904 0.06 15 128.4175 0.03 7 129.0210 0.15 37 129.9532 0.09 22 130.2952 0.01 2 131.0307 0.20 50 131.9759 0.06 15 132.9978 0.53 132 133.4733 0.03 7 134.0147 1.02 254 134.9888 0.52 130 135.4023 0.06 15 135.9204 0.08 20 136.4918 0.01 2 137.0106 0.85 212 137.5799 0.02 5 137.9565 0.04 10 139.0721 0.02 5 140.2967 0.03 7 140.9498 0.09 22 142.0238 0.12 30 142.9882 0.16 40 144.0370 0.12 30 145.0156 0.32 80 145.9649 0.04 10 147.0263 0.29 72 147.9417 0.09 22 149.0215 0.14 35 150.6417 0.01 2 151.0189 0.05 12 151.4981 0.01 2 152.9095 0.11 27 153.0929 0.07 17 154.0560 0.06 15 154.9979 0.09 22 156.1174 0.05 12 157.0359 0.15 37 157.5218 0.04 10 158.1116 0.08 20 158.4192 0.03 7 159.0940 0.42 105 160.1146 0.15 37 161.0986 0.24 60 162.0527 0.06 15 163.0770 0.10 25 164.0339 0.05 12 164.9498 0.06 15 166.0138 0.02 5 167.0683 0.03 7 167.8940 0.03 7 169.0918 0.08 20 169.4649 0.05 12 170.0455 0.02 5 171.0835 0.15 37 172.0538 0.15 37 173.0722 0.27 67 174.0927 0.10 25 175.0902 0.07 17 176.0799 0.05 12 177.0814 0.08 20 178.0542 0.07 17 178.9701 0.06 15 180.1290 0.05 12 180.9872 0.06 15 181.7518 0.05 12 182.1813 0.11 27 183.0616 0.06 15 184.0858 0.08 20 185.0768 0.15 37 186.1176 0.05 12 186.5228 0.01 2 187.0661 0.15 37 188.1137 0.12 30 189.0337 0.16 40 189.9654 0.07 17 190.9654 0.04 10 191.7923 0.01 2 192.0520 0.06 15 194.1140 0.03 7 195.0299 0.08 20 195.9237 0.02 5 196.1698 0.03 7 196.9409 0.04 10 197.2693 0.03 7 198.0805 0.07 17 199.0082 0.08 20 200.0328 0.14 35 201.1344 0.19 47 201.6422 0.03 7 202.0493 0.06 15 203.0626 0.07 17 204.0594 0.03 7 205.0011 0.12 30 205.1816 0.05 12 206.1139 0.03 7 207.0069 0.03 7 209.1355 0.03 7 210.0552 0.03 7 210.9426 0.04 10 212.0798 0.04 10 213.0664 0.07 17 213.4073 0.02 5 214.1947 0.06 15 215.1336 0.10 25 216.2343 0.07 17 219.0061 0.03 7 220.5992 0.01 2 221.1844 0.05 12 222.1575 0.01 2 223.0036 0.01 2 224.3070 0.04 10 225.1251 0.04 10 225.3329 0.03 7 226.2193 0.02 5 227.1258 0.09 22 227.7294 0.03 7 227.9425 0.02 5 228.2859 0.06 15 228.6836 0.03 7 229.2403 0.05 12 230.0233 0.01 2 231.1231 0.01 2 231.9410 0.04 10 232.1774 0.06 15 233.0630 0.04 10 234.0277 0.08 20 234.2529 0.07 17 235.0186 0.03 7 236.2036 0.04 10 237.3014 0.03 7 238.1025 0.04 10 238.9727 0.04 10 239.1738 0.03 7 239.9351 0.02 5 240.3144 0.04 10 241.2183 0.07 17 242.2749 0.02 5 243.1319 0.02 5 244.4107 0.05 12 244.9072 0.05 12 245.2281 0.02 5 247.0477 0.04 10 247.2363 0.04 10 247.9147 0.02 5 248.1639 0.02 5 250.0659 0.05 12 251.1803 0.05 12 251.8075 0.02 5 252.1579 0.10 25 253.1244 0.05 12 254.1603 0.02 5 254.8329 0.01 2 255.2356 0.13 32 256.2188 0.06 15 257.3019 0.01 2 258.1759 0.04 10 259.2886 0.03 7 259.6644 0.01 2 259.9795 0.01 2 261.2272 0.02 5 261.8562 0.01 2 262.2337 0.02 5 262.9223 0.04 10 265.3318 0.02 5 267.0883 0.07 17 267.3852 0.04 10 268.0414 0.08 20 268.3929 0.04 10 269.2082 0.08 20 271.4454 0.06 15 272.8286 0.02 5 274.3266 0.03 7 276.1945 0.03 7 276.7579 0.03 7 277.2461 0.04 10 278.1806 0.02 5 280.3112 0.05 12 281.1391 0.03 7 281.9468 0.03 7 282.3645 0.07 17 283.0550 0.02 5 284.0691 0.03 7 285.1809 0.04 10 286.2422 0.03 7 288.0190 0.04 10 289.1290 0.01 2 289.5890 0.04 10 289.9808 0.04 10 290.8749 0.02 5 293.1880 0.02 5 294.2730 0.04 10 295.1534 0.05 12 296.2781 0.03 7 298.1155 0.02 5 298.3554 0.02 5 302.2375 0.04 10 302.6275 0.02 5 304.9098 0.02 5 306.2682 0.04 10 307.1945 0.05 12 309.3200 0.04 10 310.9391 0.05 12 313.4307 0.05 12 316.1247 0.01 2 316.8119 0.04 10 318.0070 0.04 10 318.3311 0.05 12 318.7835 0.07 17 319.1426 0.05 12 320.3339 0.07 17 320.8347 0.01 2 321.4100 0.05 12 323.3599 0.10 25 324.3460 0.08 20 325.5033 0.04 10 325.7386 0.01 2 326.2516 0.04 10 328.3731 0.03 7 329.1203 0.02 5 329.4648 0.01 2 331.2223 0.05 12 332.1801 0.05 12 332.7072 0.02 5 336.2553 0.07 17 337.2051 0.05 12 337.5573 0.03 7 337.7794 0.02 5 338.3158 0.10 25 339.3244 1.62 404 340.0583 0.06 15 340.6548 0.02 5 341.1051 0.04 10 341.7866 0.04 10 342.0483 0.03 7 342.3335 0.02 5 346.8029 0.01 2 348.1992 0.02 5 349.5123 0.04 10 350.2809 0.05 12 352.3516 0.08 20 355.3481 0.05 12 356.0681 0.04 10 361.3101 0.02 5 364.1646 0.06 15 365.0744 0.03 7 367.4049 0.01 2 373.3380 0.03 7 374.1380 0.05 12 375.3675 0.02 5 376.1560 0.06 15 377.2406 0.02 5 378.1509 0.03 7 379.2051 0.03 7 379.9983 0.04 10 380.6303 0.01 2 382.4063 0.05 12 383.0019 0.03 7 385.7115 0.01 2 386.4511 0.02 5 388.3472 0.08 20 391.2420 0.05 12 392.2169 0.04 10 392.4372 0.05 12 393.1039 0.02 5 394.3947 0.01 2 398.5151 0.01 2 401.4181 0.05 12 404.1591 0.08 20 404.4011 0.05 12 405.1272 0.04 10 405.3809 0.01 2 406.4108 0.06 15 407.0915 0.03 7 407.2881 0.03 7 410.4197 0.04 10 413.4083 0.04 10 414.4943 0.04 10 418.3392 0.06 15 420.3128 0.05 12 422.1590 0.02 5 424.3462 0.01 2 425.0831 0.05 12 425.6674 0.03 7 429.6528 0.03 7 431.0673 0.05 12 432.4775 0.05 12 433.8453 0.03 7 434.7342 0.02 5 436.9899 0.04 10 437.6395 0.04 10 440.5969 0.05 12 443.3845 0.04 10 445.0918 0.04 10 446.0256 0.04 10 446.4639 0.05 12 447.4332 0.03 7 447.8098 0.04 10 448.5562 0.04 10 450.0006 0.06 15 450.4102 0.15 37 454.5419 0.04 10 456.3762 0.05 12 456.5745 0.05 12 458.8659 0.02 5 459.6078 0.05 12 460.2468 0.05 12 460.5333 0.04 10 462.3214 0.04 10 464.1347 0.05 12 464.8577 0.03 7 467.3519 0.01 2 470.5110 0.04 10 471.0432 0.02 5 471.2917 0.04 10 471.7093 0.02 5 473.8355 0.04 10 474.6252 0.05 12 474.9885 0.02 5 475.4603 0.06 15 476.2245 0.02 5 479.9650 0.04 10 484.2637 0.04 10 486.3782 0.07 17 486.5870 0.04 10 488.5504 0.03 7 488.8724 0.04 10 496.7181 0.04 10 497.1522 0.01 2 500.0602 0.06 15 500.3060 0.06 15 500.5798 0.10 25 502.4020 0.02 5 502.6677 0.04 10 502.9481 0.05 12 503.5969 0.04 10 504.3765 0.01 2 505.1693 0.02 5 507.1969 0.05 12 510.5905 0.03 7 513.1608 0.04 10 514.6385 0.06 15 515.2554 0.04 10 515.7182 0.06 15 517.2211 0.03 7 517.9601 0.04 10 519.9686 0.05 12 520.5770 0.02 5 520.7886 0.01 2 521.6541 0.02 5 523.0369 0.04 10 524.3156 0.02 5 524.5507 0.05 12 525.2342 0.08 20 525.9677 0.07 17 526.5644 0.66 164 527.6375 0.12 30 528.2695 0.05 12 528.6121 0.12 30 528.9649 0.03 7 529.5280 0.12 30 530.0146 0.01 2 532.0229 0.04 10 532.3787 0.01 2 532.6390 0.04 10 533.9712 0.05 12 534.1667 0.04 10 534.5521 0.01 2 535.1594 0.06 15 535.6785 0.04 10 536.2358 0.06 15 536.6829 0.02 5 537.0359 0.02 5 537.5595 0.05 12 537.8669 0.05 12 538.2654 0.04 10 538.9097 0.08 20 539.2524 0.05 12 540.4276 0.13 32 540.8042 0.11 27 544.5237 99.17 999 545.9229 0.90 224 546.4353 0.54 135 547.0872 0.28 70 548.2839 0.12 30 548.9256 0.07 17 549.7612 0.06 15 550.1268 0.03 7 550.3985 0.05 12 550.7260 0.01 2 551.1387 0.02 5 551.4559 0.04 10 551.6541 0.01 2 552.6499 0.02 5 553.1816 0.01 2 //