MassBank Record: MSJ00129



 Diatoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 70 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00129
RECORD_TITLE: Diatoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 70 V
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 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$NAME: Diatoxanthin CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 V AC$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$SPLASH: splash10-066r-0963070000-eebb3e813d0f15ccf8a1 PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 107.086 167 150 109.098 163 146 119.086 326 292 121.1 132 118 123.116 76 68 131.086 79 71 133.102 165 148 135.118 167 150 143.084 99 89 144.09 67 60 145.103 275 247 156.95 78 70 157.097 99 88 158.965 1114 999 159.117 280 251 159.968 74 66 161.135 101 91 164.116 72 65 169.103 98 88 170.108 87 78 171.083 67 60 171.114 74 66 173.132 299 268 174.136 112 100 177.086 145 130 182.108 114 102 183.113 77 69 185.131 88 79 187.148 75 67 197.13 148 133 198.129 86 77 199.149 154 138 200.954 125 112 201.161 159 143 207.119 160 143 208.122 126 113 209.132 229 205 211.146 101 91 212.151 112 101 221.136 75 67 222.138 82 74 223.145 68 61 226.949 575 515 226.956 157 141 227.138 102 91 233.132 149 134 234.137 72 65 236.148 80 72 247.147 109 98 249.16 126 113 252.181 77 69 257.127 148 132 261.169 80 72 263.177 160 143 265.193 69 62 271.149 137 123 273.161 138 124 275.173 118 106 277.184 88 79 277.192 109 98 288.17 77 69 300.086 87 78 302.2 111 100 315.902 111 100 317.896 70 63 320.905 105 94 325.147 143 128 327.212 86 77 329.222 80 72 331.925 103 92 332.92 292 262 334.915 71 64 348.236 70 63 372.242 86 77 373.248 76 68 393.963 185 166 394.954 129 116 394.966 231 207 395.963 79 71 465.299 67 60 494.229 135 121 564.24 82 74 566.407 156 140 567.362 207 186 567.38 67 60 567.412 247 222 567.457 808 725 568.359 78 70 568.38 163 146 568.466 387 347 569.26 83 74 569.277 152 136 569.313 524 470 569.345 73 65 569.374 170 152 569.392 145 130 569.44 157 141 569.462 92 83 569.484 90 81 570.317 154 138 570.363 136 122 570.718 254 228 571.047 176 158 //

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