MassBank Record: MSJ00121



 Antheraxanthin; 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: 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 //

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