MassBank Record: MSJ00105



 2,6-Cyclolycopene-1,5-diol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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