MassBank Record: MSJ00128



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

ACCESSION: MSJ00128
RECORD_TITLE: Diatoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.02.28
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$NAME: Diatoxanthin CH$NAME: all-trans-Diatoxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H54O2 CH$EXACT_MASS: 566.4124 CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C CH$IUPAC: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 CH$LINK: CHEMSPIDER 4945217 CH$LINK: INCHIKEY HNYJHQMUSVNWPV-DRCJTWAYSA-N CH$LINK: LIPIDBANK VCA0052 CH$LINK: PUBCHEM CID:6440986
AC$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$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V AC$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$FOCUSED_ION: PRECURSOR_M/Z 567.4197
PK$SPLASH: splash10-014i-0972040000-dd4680f084b1eebc43e6 PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 105.07 647 149 107.086 681 157 109.101 1451 334 119.085 2302 529 121.101 1054 242 123.116 469 108 131.086 826 190 133.101 2508 577 134.105 381 88 135.117 1767 406 143.086 641 147 145.1 1945 447 147.117 1166 268 157.102 1537 354 159.116 1912 440 161.134 879 202 169.101 744 171 170.109 384 88 171.117 1091 251 173.132 2094 482 175.148 2767 636 176.152 540 124 183.116 935 215 185.132 1245 286 187.147 1304 300 189.163 409 94 191.143 831 191 195.116 629 145 196.124 424 98 197.132 1597 367 199.148 2528 581 201.164 1273 293 205.16 498 115 207.114 500 115 209.132 1183 272 210.134 394 91 211.143 645 148 211.152 557 128 213.162 379 87 217.159 2428 558 218.162 351 81 219.174 429 99 221.132 1153 265 223.147 782 180 225.164 507 117 233.134 570 131 235.147 1123 258 237.163 768 177 239.179 431 99 241.195 372 86 247.147 861 198 248.154 493 113 249.163 1091 251 251.178 363 83 257.188 371 85 259.149 614 141 259.205 351 81 261.163 905 208 263.178 1306 300 265.193 560 129 267.174 516 119 267.21 657 151 269.189 491 113 273.163 859 198 275.179 674 155 277.194 706 162 281.191 584 134 283.205 805 185 285.163 531 122 285.222 759 175 287.179 455 105 289.194 700 161 291.21 382 88 295.206 582 134 299.179 544 125 301.196 540 124 303.211 424 98 307.206 864 199 315.209 437 101 316.209 380 87 319.206 419 96 321.221 603 139 329.225 1093 251 330.231 350 80 331.24 400 92 334.226 457 105 339.208 353 81 341.226 441 101 345.222 671 154 347.234 531 122 360.245 383 88 361.248 621 143 413.282 574 132 441.311 417 96 459.324 538 124 533.374 425 98 550.409 366 84 551.39 823 189 566.412 2222 511 567.315 418 96 567.383 351 81 567.417 4343 999 568.366 422 97 568.423 1594 367 569.221 2664 613 569.271 921 212 569.317 1097 252 569.345 436 100 569.427 474 109 570.224 562 129 570.715 467 107 //

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