ACCESSION: MSBNK-MSSJ-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
//