ACCESSION: MSBNK-MSSJ-MSJ00105
RECORD_TITLE: 2,6-Cyclolycopene-1,5-diol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
AUTHORS: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
PUBLICATION: Takashi Maoka, Structural studies of carotenoids in plants, animals, and food products, in Chapter 7, Carotenoids Nutrition, Analysis and Technology, Edited by Agnieska Kaezor and Malgorzata Baranska, Wiley Blackwell, UK, pp. 103-129, (2016).
COMMENT: Window width for selecting the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: 2,6-Cyclolycopene-1,5-diol
CH$NAME: 1,2,5,6-Tetrahydro-2,6-cyclo-psi,psi-carotene-1,5-diol
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₈O₂
CH$EXACT_MASS: 570.4437
CH$SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(CCC1(C)O)C(C)(C)O)/C)/C)/C)C
CH$IUPAC: InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
CH$LINK: CHEMSPIDER 8069964
CH$LINK: INCHIKEY VDFVQEJGOSCZNZ-HNNISBQLSA-N
CH$LINK: PUBCHEM CID:9894294

AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V
AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer
AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 571.4510

PK$SPLASH: splash10-00di-0941010000-b08e1993907f7db8f3c5
PK$NUM_PEAK: 408
PK$PEAK: m/z int. rel.int.
  67.046 2923 19
  69.061 12350 79
  79.046 7072 45
  81.061 46860 299
  82.065 3756 24
  83.077 6839 44
  85.056 2446 16
  91.046 15630 100
  92.050 1752 11
  93.061 62170 396
  94.065 6292 40
  95.041 1778 11
  95.077 50550 322
  96.080 4803 31
  97.056 3040 19
  97.092 3982 25
  99.071 2557 16
  105.061 73340 467
  106.065 8363 53
  107.077 87270 556
  108.080 8414 54
  109.056 3078 20
  109.092 60770 387
  110.096 6044 39
  111.071 2488 16
  111.108 3854 25
  113.087 4351 28
  117.061 14020 89
  118.066 2378 15
  119.077 120600 768
  120.081 17890 114
  121.092 156800 999
  122.096 18270 116
  123.071 2254 14
  123.108 76790 489
  124.112 9169 58
  125.087 6384 41
  127.102 4407 28
  128.053 4385 28
  129.061 13950 89
  130.068 7678 49
  131.076 57910 369
  132.082 13320 85
  133.092 105200 670
  134.096 14420 92
  135.071 5172 33
  135.108 52800 336
  136.112 7277 46
  137.087 2178 14
  137.124 14200 90
  138.126 1871 12
  139.103 22500 143
  140.106 2962 19
  141.061 5570 35
  142.069 18410 117
  143.076 69820 445
  144.083 22870 146
  145.092 152900 974
  146.096 24970 159
  147.071 4180 27
  147.108 68830 439
  148.112 10220 65
  149.087 6382 41
  149.123 20410 130
  150.127 2944 19
  151.102 5521 35
  151.139 1628 10
  153.061 1935 12
  153.118 3071 20
  154.069 2194 14
  155.076 23650 151
  156.084 25750 164
  157.092 146600 934
  158.097 30710 196
  159.072 1614 10
  159.108 112500 717
  160.112 20400 130
  161.087 5374 34
  161.123 41820 266
  162.128 6486 41
  163.103 6079 39
  163.139 6297 40
  164.109 4685 30
  165.060 3854 25
  165.118 9451 60
  166.068 2639 17
  167.076 9924 63
  167.098 1892 12
  168.083 9488 60
  169.092 75100 478
  170.098 24360 155
  171.108 97580 622
  172.113 21110 134
  173.087 2030 13
  173.123 67830 432
  174.128 12370 79
  175.102 3481 22
  175.139 27610 176
  176.143 4246 27
  177.119 2673 17
  177.155 12400 79
  178.158 1844 12
  179.077 10860 69
  180.083 6688 43
  181.092 27050 172
  182.099 18730 119
  183.108 81600 520
  184.113 19690 125
  185.123 62350 397
  186.128 13630 87
  187.102 2009 13
  187.139 36460 232
  188.145 10910 70
  189.119 3049 19
  189.155 10850 69
  190.159 1865 12
  191.134 7914 50
  191.171 1800 11
  192.084 4074 26
  192.138 1893 12
  193.092 17230 110
  193.150 3571 23
  194.099 15260 97
  195.108 52090 332
  196.114 24220 154
  197.124 88260 562
  198.129 25810 164
  199.139 51110 326
  200.144 11780 75
  201.118 1785 11
  201.155 22770 145
  202.159 4546 29
  203.134 2827 18
  203.170 16520 105
  204.174 2686 17
  205.092 3677 23
  205.150 6429 41
  206.100 8595 55
  207.108 31960 204
  208.114 17570 112
  209.123 77700 495
  210.129 24510 156
  211.139 60860 388
  212.144 14620 93
  213.119 1693 11
  213.155 26350 168
  214.159 6459 41
  215.135 2699 17
  215.170 10240 65
  216.174 2320 15
  217.092 2027 13
  217.150 8264 53
  217.186 1688 11
  218.099 2092 13
  218.155 2632 17
  219.108 8936 57
  219.165 3328 21
  220.115 8900 57
  221.124 40110 256
  222.129 15220 97
  222.153 7640 49
  223.140 52390 334
  224.144 15110 96
  225.155 29380 187
  226.160 8132 52
  227.134 3798 24
  227.171 19160 122
  228.176 4428 28
  229.150 3881 25
  229.186 5040 32
  231.108 5184 33
  231.165 3081 20
  232.116 4842 31
  233.124 17320 110
  234.130 8361 53
  235.139 32470 207
  236.145 13000 83
  237.155 28030 179
  238.160 8683 55
  239.134 2081 13
  239.171 17530 112
  240.175 5738 37
  241.150 2119 14
  241.186 14080 90
  242.190 3742 24
  243.109 1777 11
  243.165 3158 20
  243.202 10300 66
  244.114 2267 14
  244.206 2229 14
  245.123 8902 57
  245.181 1792 11
  246.130 7610 48
  247.140 20220 129
  248.145 8712 56
  249.155 26670 170
  250.160 9381 60
  251.171 23270 148
  252.177 8199 52
  253.186 14320 91
  254.192 4939 31
  255.166 2151 14
  255.202 13590 87
  256.209 6232 40
  257.124 2675 17
  257.181 2634 17
  257.216 2330 15
  258.131 3480 22
  259.139 11140 71
  259.197 2012 13
  260.146 7016 45
  261.155 20690 132
  262.161 8033 51
  263.171 21990 140
  264.177 7138 45
  265.187 22920 146
  266.191 6688 43
  267.165 1636 10
  267.203 25010 159
  268.207 7489 48
  269.183 3363 21
  269.218 13340 85
  270.188 2436 16
  270.222 2915 19
  271.140 3242 21
  271.197 5649 36
  272.146 2801 18
  272.204 1834 12
  273.155 11200 71
  274.161 6196 39
  275.171 20150 128
  276.177 8269 53
  277.187 18190 116
  278.192 7194 46
  279.202 16130 103
  280.207 6070 39
  281.182 2349 15
  281.218 10200 65
  282.223 3495 22
  283.196 5382 34
  284.202 1784 11
  285.156 3848 25
  285.213 7103 45
  286.162 2432 15
  286.217 1944 12
  287.171 10310 66
  288.179 5685 36
  289.187 14630 93
  290.192 5853 37
  291.203 14800 94
  292.207 5026 32
  293.182 2658 17
  293.218 8217 52
  294.224 2661 17
  295.198 3277 21
  295.235 4713 30
  297.214 3562 23
  299.172 3364 21
  300.178 2236 14
  301.187 8257 53
  302.193 4171 27
  303.203 10600 68
  304.208 4875 31
  305.182 1792 11
  305.218 8683 55
  306.223 2980 19
  307.197 1855 12
  307.234 5477 35
  308.238 1875 12
  309.214 2837 18
  309.249 1851 12
  311.229 1954 12
  313.188 3258 21
  314.194 2246 14
  315.203 6034 38
  316.209 3090 20
  317.219 9089 58
  318.224 4232 27
  319.235 11880 76
  320.241 5393 34
  321.214 2739 17
  321.250 9270 59
  322.255 2788 18
  323.230 3336 21
  325.246 1915 12
  327.203 3535 23
  328.208 1733 11
  329.218 7686 49
  330.224 2776 18
  331.236 11920 76
  332.239 5304 34
  333.250 14400 92
  334.256 6066 39
  335.230 2711 17
  335.266 15250 97
  336.237 1689 11
  336.270 4114 26
  337.245 3175 20
  341.220 4252 27
  342.226 2029 13
  343.235 9872 63
  344.240 5223 33
  345.251 11750 75
  346.256 5106 33
  347.228 1660 11
  347.266 6676 43
  348.272 3066 20
  349.245 4770 30
  351.262 2797 18
  355.236 3922 25
  356.242 2583 16
  357.251 8343 53
  358.255 3803 24
  359.267 7029 45
  360.273 2848 18
  361.246 3887 25
  361.282 7464 48
  362.252 3325 21
  362.287 2338 15
  363.261 4047 26
  366.285 2168 14
  367.247 2023 13
  369.252 4145 26
  370.259 2242 14
  371.268 3883 25
  372.272 1961 12
  373.281 4220 27
  375.260 2761 18
  377.278 1771 11
  381.265 3186 20
  383.266 3478 22
  384.290 4811 31
  385.284 5583 36
  386.286 2578 16
  387.261 1988 13
  387.298 8201 52
  388.303 3424 22
  389.313 4386 28
  391.294 8183 52
  392.297 2675 17
  397.283 3869 25
  398.289 3112 20
  399.299 7542 48
  400.305 2851 18
  401.314 5959 38
  402.319 3006 19
  409.301 7555 48
  410.300 3726 24
  411.300 13150 84
  412.305 7072 45
  413.314 16830 107
  414.319 5778 37
  415.292 3933 25
  416.300 2169 14
  417.309 6277 40
  418.314 2114 13
  419.326 1697 11
  423.299 1617 10
  425.314 10040 64
  426.320 5832 37
  427.296 2849 18
  427.329 3253 21
  428.301 1874 12
  429.310 7930 51
  430.316 3469 22
  431.323 2299 15
  443.324 2487 16
  451.331 1818 12
  453.347 2740 17
  459.355 1750 11
  460.366 4251 27
  461.372 2838 18
  464.353 1660 11
  465.350 4430 28
  466.356 1649 11
  469.342 2204 14
  471.358 1605 10
  477.366 3111 20
  478.378 45270 288
  479.380 20390 130
  480.383 4127 26
  483.359 6162 39
  484.363 3158 20
  491.382 1575 10
  493.379 7120 45
  494.385 5051 32
  495.395 7903 50
  496.399 2546 16
  501.370 3815 24
  502.373 1950 12
  511.391 7607 48
  512.395 4556 29
  513.400 1951 12
  533.412 8255 53
  534.417 4835 31
  535.427 17150 109
  536.432 7887 50
  537.426 2205 14
  551.423 29550 188
  552.428 21190 135
  553.438 29060 185
  554.442 11120 71
  555.446 1765 11
  569.435 77990 497
  570.442 152300 970
  571.448 121000 771
  572.452 40430 258
  573.456 6556 42
//