MassBank Record: MSJ00120



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

ACCESSION: MSJ00120
RECORD_TITLE: Alloxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 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$NAME: Alloxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.3967 CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C CH$IUPAC: InChI=1S/C40H52O2/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/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 CH$LINK: CHEMSPIDER 4947707 CH$LINK: INCHIKEY DVICWXUADSCSLL-DDEWRDOISA-N CH$LINK: LIPIDBANK VCA0051 CH$LINK: PUBCHEM CID:6443740
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 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 565.4040
PK$SPLASH: splash10-066s-0971020000-68baad3de86694cdc131 PK$NUM_PEAK: 132 PK$PEAK: m/z int. rel.int. 81.069 1101 99 93.07 1587 143 95.086 1401 126 105.069 2421 218 107.085 2584 233 109.101 2108 190 119.086 5903 532 121.101 3779 341 131.086 3000 271 133.101 3463 312 135.117 1635 147 142.077 817 74 143.086 4326 390 144.091 926 84 145.101 4673 422 147.117 2887 260 155.085 1173 106 156.092 955 86 157.101 8854 799 158.106 1617 146 158.964 1855 167 159.116 3331 300 161.132 848 76 167.086 844 76 169.101 3156 285 170.107 1192 108 171.116 4130 373 172.121 1299 117 173.132 6097 550 174.136 1115 101 175.148 1323 119 181.101 1799 162 182.107 970 88 183.116 3609 326 184.123 1593 144 185.132 2312 209 187.148 1942 175 191.143 2116 191 193.103 1197 108 194.107 1225 110 195.116 3389 306 196.123 1319 119 197.132 3980 359 198.136 790 71 199.147 7253 654 200.151 866 78 207.117 2813 254 208.121 936 84 209.132 5336 481 210.137 1561 141 211.148 2442 220 217.158 4432 400 219.116 1014 91 220.124 809 73 221.131 3587 324 222.138 1510 136 223.149 3206 289 224.153 1223 110 225.163 1460 132 226.951 1334 120 231.118 783 71 233.132 1804 163 234.138 1355 122 235.146 2808 253 236.151 948 86 237.163 2100 189 239.179 1006 91 245.132 1694 153 246.139 1402 126 247.147 2731 246 248.154 2160 195 249.162 4338 391 250.167 1572 142 251.179 1136 102 257.133 784 71 257.188 810 73 259.147 1592 144 260.154 1218 110 261.162 3048 275 262.168 1035 93 263.179 1968 178 265.195 2040 184 267.174 1549 140 269.188 1349 122 271.146 1025 92 272.154 1101 99 273.162 2567 232 274.169 1181 107 275.178 1844 166 277.194 1660 150 281.188 795 72 283.203 2198 198 285.162 1424 128 286.169 1116 101 287.178 1676 151 289.192 1465 132 295.204 1231 111 297.164 776 70 298.169 800 72 299.179 1524 137 300.182 858 77 301.194 1378 124 307.202 861 78 311.178 849 77 312.186 1019 92 313.193 1635 147 315.208 1051 95 319.205 978 88 323.178 972 88 325.193 1341 121 327.209 1457 131 330.926 868 78 335.236 1065 96 341.228 794 72 345.221 900 81 351.208 1094 99 359.235 1230 111 361.252 843 76 373.249 1058 95 392.961 1194 108 401.281 1036 93 411.267 864 78 465.313 868 78 491.328 866 78 547.393 3033 274 548.396 1311 118 549.371 1960 177 550.376 908 82 564.394 2348 212 565.403 11070 999 566.407 5018 453 567.406 785 71 //

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