MassBank Record: MSJ00111



 Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00111
RECORD_TITLE: Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 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$NAME: Lutein CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.4280 CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C CH$IUPAC: InChI=1S/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 CH$LINK: CHEMSPIDER 4444655 CH$LINK: INCHIKEY KBPHJBAIARWVSC-RGZFRNHPSA-N CH$LINK: LIPIDBANK VCA0016 CH$LINK: PUBCHEM CID:5281243 CH$LINK: COMPTOX DTXSID8046749
AC$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 20 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 10 V AC$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$FOCUSED_ION: PRECURSOR_M/Z 569.4353
PK$SPLASH: splash10-00kr-0942120000-ffa51c505bfc7821018f PK$NUM_PEAK: 109 PK$PEAK: m/z int. rel.int. 95.085 1036 72 105.07 1097 76 107.086 1875 130 109.103 1049 72 119.085 3656 253 120.091 845 58 121.101 2570 178 123.08 1233 85 123.117 1338 92 131.087 741 51 132.093 1318 91 133.102 4477 309 134.107 1952 135 135.117 3292 227 136.121 839 58 137.097 1008 70 138.103 2361 163 139.112 787 54 143.086 837 58 145.101 5886 407 146.107 1292 89 147.117 3536 244 148.122 965 67 157.101 3603 249 158.109 1305 90 159.117 4358 301 160.122 1353 93 161.132 998 69 169.102 1317 91 171.117 3154 218 172.119 718 50 173.133 4138 286 174.136 1009 70 175.148 5273 364 176.152 771 53 177.129 1198 83 183.117 2568 177 184.122 1079 75 185.133 4362 301 186.138 1982 137 187.148 4595 318 189.126 793 55 191.143 1732 120 192.151 1068 74 193.159 964 67 195.115 1190 82 197.132 4278 296 198.139 1902 131 199.148 2315 160 200.156 847 59 201.127 719 50 201.164 2495 172 209.132 3498 242 210.135 1441 100 211.148 3612 250 212.152 859 59 213.162 1660 115 217.159 1610 111 219.175 790 55 221.132 1095 76 222.135 812 56 223.148 1825 126 224.153 1172 81 225.161 1958 135 226.169 949 66 226.951 1165 81 227.177 857 59 235.148 1348 93 237.164 1964 136 238.169 962 66 239.177 1520 105 240.183 785 54 241.192 846 58 249.164 927 64 251.18 946 65 261.164 777 54 263.18 1433 99 264.182 984 68 265.194 1460 101 267.208 1168 81 277.194 1448 100 278.201 819 57 279.208 927 64 283.206 1443 100 285.217 725 50 297.219 1356 94 298.914 2379 164 323.237 2359 163 324.242 962 66 337.249 1398 97 338.26 14450 999 339.264 5012 346 366.903 3627 251 415.294 725 50 420.301 797 55 430.323 3993 276 431.327 1550 107 431.339 730 50 434.891 1494 103 476.364 8906 615 477.368 3701 256 550.412 1159 80 551.423 765 53 568.427 13300 919 569.305 2217 153 569.328 1297 90 569.43 8277 572 570.435 2166 150 571.223 725 50 //

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