ACCESSION: MSBNK-MSSJ-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
//