MassBank Record: MSJ00117



 Zeaxanthin; 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: MSJ00117
RECORD_TITLE: Zeaxanthin; 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$NAME: Zeaxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.4280 CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C CH$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/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 CH$LINK: CHEMSPIDER 4444421 CH$LINK: INCHIKEY JKQXZKUSFCKOGQ-QAYBQHTQSA-N CH$LINK: LIPIDBANK VCA0007 CH$LINK: PUBCHEM CID:5280899 CH$LINK: COMPTOX DTXSID5046807
AC$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$MASS_SPECTROMETRY: CONE_VOLTAGE 20 V AC$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: splash10-00or-0950330000-3ecc81d647cc323594bf PK$NUM_PEAK: 76 PK$PEAK: m/z int. rel.int. 93.07 798 52 95.085 930 60 107.085 1277 83 109.101 1722 111 119.086 3924 254 120.092 871 56 121.101 2433 157 123.117 1039 67 131.086 1002 65 133.101 2459 159 134.106 851 55 135.117 3836 248 145.101 2905 188 147.117 1474 95 149.096 820 53 149.132 778 50 157.101 2179 141 158.108 1017 66 159.117 2899 188 160.122 912 59 161.132 1566 101 169.099 871 56 171.117 2002 130 172.122 1090 71 173.133 3501 227 174.14 1031 67 175.148 5692 368 176.151 1105 71 183.117 2384 154 185.132 1616 105 187.149 2902 188 195.117 1304 84 197.132 2808 182 198.138 1048 68 199.148 1159 75 201.128 951 62 201.163 2784 180 203.142 1156 75 209.131 3052 197 210.138 863 56 211.149 1738 112 213.163 884 57 217.158 1494 97 219.176 1578 102 221.132 1227 79 223.147 1369 89 225.164 1500 97 235.148 1193 77 237.163 1305 84 239.179 1671 108 249.164 793 51 257.19 1509 98 259.206 965 62 265.195 1627 105 270.197 1210 78 271.204 1279 83 272.211 1323 86 275.179 1024 66 277.193 814 53 283.206 1935 125 285.222 1409 91 297.22 1419 92 323.236 998 65 337.254 919 59 461.34 884 57 476.365 15440 999 477.369 6938 449 478.37 1290 83 568.37 1032 67 568.427 9159 593 569.312 5142 333 569.43 5150 333 570.318 1640 106 570.439 1309 85 571.234 1371 89 571.311 856 55 //

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