ACCESSION: MSBNK-MSSJ-MSJ00130
RECORD_TITLE: Lycopene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV.
DATE: 2019.03.07
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 to select 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$NAME: Lycopene
CH$NAME: All-trans-Lycopene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.4382
CH$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(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
CH$IUPAC: InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
CH$LINK: CHEMSPIDER 394156
CH$LINK: INCHIKEY OAIJSZIZWZSQBC-GYZMGTAESA-N
CH$LINK: LIPIDBANK VCA0010
CH$LINK: PUBCHEM CID:446925
CH$LINK: COMPTOX DTXSID2046593

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 10 V
AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer.
AC$CHROMATOGRAPHY: FLOW_GRADIENT Methanol-CH3CN (35:65) as a mobile phase at a flow rate of 0.4 mL/min.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 537.4455

PK$SPLASH: splash10-0600-0951110000-51753e8053443b533c78
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  69.07 3103 349
  81.07 4443 499
  83.085 1336 150
  93.07 3244 365
  95.086 3992 449
  105.071 1984 223
  107.086 4677 526
  108.088 506 57
  109.101 4881 549
  111.118 533 60
  119.086 7342 825
  120.09 1307 147
  121.102 6176 694
  122.106 546 61
  123.118 4441 499
  131.086 1694 190
  132.094 461 52
  133.102 6612 743
  134.106 857 96
  135.118 3659 411
  137.133 1606 181
  143.086 2087 235
  144.092 668 75
  145.102 8887 999
  146.105 1008 113
  147.117 4661 524
  148.122 512 58
  149.132 1927 217
  155.087 450 51
  156.092 838 94
  157.102 7821 879
  158.106 1560 175
  159.117 5218 587
  160.121 1027 115
  161.133 3383 380
  162.137 472 53
  163.149 567 64
  169.102 4291 482
  170.108 862 97
  171.117 6667 749
  172.121 1236 139
  173.133 6021 677
  174.137 1550 174
  175.149 4313 485
  176.153 833 94
  177.163 1346 151
  183.117 5477 616
  184.123 926 104
  185.133 4603 517
  186.136 835 94
  187.148 3697 416
  188.155 1447 163
  189.164 1454 163
  195.117 2740 308
  196.123 977 110
  197.133 4656 523
  198.139 1046 118
  199.148 3336 375
  200.154 992 112
  201.163 1245 140
  203.179 993 112
  207.118 1838 207
  208.124 664 75
  209.133 6609 743
  210.138 1577 177
  211.148 3492 393
  212.153 1125 126
  213.163 2636 296
  214.168 675 76
  215.18 1400 157
  221.133 2963 333
  222.14 851 96
  223.149 2883 324
  224.154 1056 119
  225.164 2421 272
  226.168 824 93
  227.181 1133 127
  229.196 759 85
  233.133 1066 120
  234.141 471 53
  235.148 3011 338
  236.153 977 110
  237.164 2369 266
  238.168 772 87
  239.181 785 88
  241.196 1609 181
  242.198 546 61
  243.21 596 67
  245.131 447 50
  246.142 485 55
  247.149 1372 154
  248.156 615 69
  249.164 2891 325
  250.167 661 74
  251.18 2884 324
  253.195 924 104
  254.202 463 52
  255.21 932 105
  259.148 767 86
  260.156 486 55
  261.162 1935 217
  261.171 659 74
  262.169 1117 126
  263.178 1448 163
  264.185 594 67
  265.196 1378 155
  267.211 2365 266
  269.227 2418 272
  270.23 812 91
  273.163 1583 178
  275.179 2227 250
  276.185 882 99
  277.194 2133 240
  278.2 543 61
  279.213 1058 119
  281.226 1574 177
  282.231 579 65
  285.164 516 58
  287.18 726 82
  289.195 1007 113
  290.202 576 65
  291.21 1329 149
  293.227 1396 157
  301.195 816 92
  303.21 698 78
  306.232 526 59
  307.242 749 84
  309.255 546 61
  315.213 835 94
  317.226 1091 123
  319.243 1032 116
  329.226 1029 116
  330.234 904 102
  331.241 1218 137
  332.249 547 61
  333.258 1360 153
  335.274 525 59
  343.242 1686 190
  344.247 645 72
  345.259 1159 130
  346.266 794 89
  347.271 651 73
  350.298 613 69
  357.255 1048 118
  359.275 828 93
  361.287 504 57
  371.276 466 52
  375.306 2374 267
  376.309 766 86
  383.274 1015 114
  385.289 1056 119
  386.291 465 52
  387.302 952 107
  397.288 1012 114
  398.297 1070 120
  399.303 1773 199
  411.304 1621 182
  412.311 1080 121
  413.319 724 81
  425.318 1488 167
  426.325 464 52
  427.337 599 67
  442.36 953 107
  444.372 642 72
  451.336 590 66
  452.341 479 54
  453.35 1022 115
  454.362 1188 134
  465.35 754 85
  467.367 8329 936
  468.372 3044 342
  469.373 592 67
  493.383 724 81
  521.416 1451 163
  535.113 1091 123
  535.278 533 60
  535.361 949 107
  535.432 3358 377
  535.471 846 95
  535.61 507 57
  536.341 490 55
  536.437 6990 786
  537.341 2463 277
  537.392 624 70
  537.441 3303 371
  538.346 816 92
  538.443 583 66
  539.354 915 103
//