ACCESSION: MSBNK-MSSJ-MSJ00121
RECORD_TITLE: Antheraxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 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$NAME: Antheraxanthin
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₆O₃
CH$EXACT_MASS: 584.4229
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
CH$LINK: CHEMSPIDER 4444635
CH$LINK: INCHIKEY OFNSUWBAQRCHAV-OYQUVCAXSA-N
CH$LINK: LIPIDBANK VCA1012
CH$LINK: PUBCHEM CID:5281223

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 585.4302

PK$SPLASH: splash10-0avj-0930000000-de87b44fe5b4adce07a7
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  81.07 1634 135
  93.07 3579 296
  95.086 3445 285
  105.07 3638 301
  107.085 6342 524
  109.101 4240 351
  119.086 11040 913
  120.091 2575 213
  121.101 6537 541
  122.104 968 80
  123.081 2367 196
  123.117 1925 159
  125.095 903 75
  131.086 4218 349
  132.09 1004 83
  133.101 9078 751
  134.106 1425 118
  135.081 1175 97
  135.117 6563 543
  136.12 1097 91
  137.096 1700 141
  143.086 3687 305
  144.092 1666 138
  145.101 12080 999
  146.106 2797 231
  147.117 4855 402
  148.121 1042 86
  149.096 1796 149
  149.133 1287 106
  151.076 1770 146
  155.106 1454 120
  156.093 1093 90
  157.101 9542 789
  158.106 2609 216
  159.117 10520 870
  160.121 2109 174
  161.098 1450 120
  161.132 3033 251
  163.111 2495 206
  165.091 3091 256
  169.101 4649 384
  170.107 1237 102
  171.117 9334 772
  172.122 2338 193
  173.132 7664 634
  174.135 1373 114
  175.112 1176 97
  175.148 8633 714
  176.151 1371 113
  177.128 1483 123
  181.101 1697 140
  181.122 1880 155
  182.107 937 78
  183.117 5462 452
  184.122 1747 144
  185.132 6625 548
  186.137 1970 163
  187.147 4837 400
  188.152 1039 86
  189.127 1754 145
  191.142 1579 131
  193.101 1046 87
  195.117 4062 336
  196.122 2293 190
  197.132 7607 629
  198.137 2452 203
  199.148 4031 333
  201.126 1086 90
  201.164 3120 258
  202.167 877 73
  203.143 2618 217
  207.116 2328 193
  207.137 1960 162
  208.123 1430 118
  209.132 6320 523
  210.137 1950 161
  211.147 5427 449
  212.152 1384 114
  213.163 2191 181
  215.144 1063 88
  217.159 1231 102
  221.132 3081 255
  221.154 5650 467
  222.137 1555 129
  222.157 2032 168
  223.149 4634 383
  224.153 1820 151
  225.163 2691 223
  227.181 977 81
  233.13 1370 113
  235.147 2905 240
  236.153 1392 115
  237.164 3274 271
  239.179 2076 172
  241.195 924 76
  247.146 1572 130
  247.167 882 73
  248.154 848 70
  249.163 2801 232
  250.169 1088 90
  251.178 1956 162
  252.183 936 77
  253.192 1164 96
  255.174 852 70
  257.191 1089 90
  261.163 1810 150
  262.168 921 76
  263.178 2245 186
  265.195 2074 172
  273.161 845 70
  275.18 1440 119
  276.184 854 71
  277.193 1328 110
  279.21 997 82
  281.189 874 72
  283.205 1499 124
  287.179 1075 89
  287.2 1277 106
  289.193 1255 104
  301.192 848 70
  379.258 937 78
  492.355 1185 98
  567.417 1499 124
  584.414 3578 296
  585.429 6942 574
  586.432 2623 217
//