ACCESSION: MSBNK-Kyoto_Univ-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). doi:10.1002/jssc.200900289
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$LINK: PUBCHEM 7779
CH$LINK: INCHIKEY YVLPJIGOMTXXLP-KEKOKYSKSA-N
CH$LINK: COMPTOX DTXSID40202309

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
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  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
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  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
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  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
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  460.5333 0.04 10
  462.3214 0.04 10
  464.1347 0.05 12
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  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
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  553.1816 0.01 2
//