ACCESSION: MSBNK-MSSJ-MSJ00131
RECORD_TITLE: Lycopene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 eV.
DATE: 2019.02.26
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 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$SPLASH: splash10-052r-0930010000-1432649abfd5fa58010e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  69.057 5452 125
  81.057 12000 276
  91.041 2278 52
  93.056 10140 233
  95.072 10670 245
  105.056 13040 300
  107.072 14500 334
  109.088 11210 258
  117.056 2926 67
  119.071 22790 524
  120.076 3298 76
  121.087 14300 329
  123.103 9772 225
  129.056 2619 60
  131.072 9526 219
  132.077 2609 60
  133.087 18460 425
  134.091 2164 50
  135.103 7150 164
  137.118 3080 71
  142.063 3684 85
  143.071 12450 286
  144.077 3572 82
  145.087 26740 615
  146.091 3290 76
  147.051 2281 52
  147.103 10240 236
  149.118 3384 78
  155.072 3958 91
  156.079 5537 127
  157.087 25560 588
  158.093 5542 127
  159.102 15680 361
  160.107 2410 55
  161.118 5616 129
  169.087 12450 286
  170.094 4352 100
  171.103 16000 368
  172.107 3289 76
  173.119 12730 293
  174.121 2212 51
  175.134 6422 148
  177.15 3009 69
  181.087 4423 102
  182.094 2615 60
  183.103 13880 319
  184.108 3251 75
  185.118 11430 263
  186.123 2226 51
  187.134 6070 140
  189.149 2550 59
  193.087 3730 86
  194.095 2977 68
  195.103 7232 166
  196.109 3443 79
  197.119 11520 265
  198.124 4173 96
  199.134 7084 163
  201.15 2620 60
  203.165 2587 60
  207.103 5795 133
  208.111 3010 69
  209.119 12190 280
  210.123 3752 86
  211.134 9583 220
  213.15 3566 82
  215.167 2438 56
  221.119 6665 153
  222.124 2693 62
  223.134 8386 193
  225.151 3857 89
  233.119 3636 84
  235.135 5166 119
  236.142 2467 57
  237.15 3967 91
  239.167 2343 54
  241.182 2758 63
  247.136 3934 90
  249.15 4551 105
  251.167 3666 84
  255.197 2206 51
  261.151 3815 88
  263.166 3876 89
  265.183 2181 50
  267.198 3301 76
  269.214 4365 100
  273.151 2328 54
  275.166 3840 88
  277.182 3091 71
  281.039 11210 258
  282.04 3627 83
  283.037 2377 55
  289.182 2183 50
  291.196 2357 54
  331.232 2310 53
  333.245 2641 61
  343.23 2350 54
  375.297 3978 91
  399.295 2732 63
  413.313 2752 63
  444.369 7766 179
  445.373 3311 76
  455.361 2808 65
  467.362 5137 118
  468.366 2337 54
  535.428 5871 135
  536.436 16570 381
  537.443 43430 999
  538.447 17130 394
  539.45 3170 73
//