MassBank Record: MSJ00130



 Lycopene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)