MassBank Record: MSJ00131



 Lycopene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 eV. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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