MassBank Record: MSJ00118



 Zeaxanthin; 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: MSJ00118
RECORD_TITLE: Zeaxanthin; 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$NAME: Zeaxanthin CH$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 30 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: splash10-0aba-0930000000-98838f185f5541b9ade9 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 81.07 13910 124 93.07 28540 254 95.085 31960 285 105.07 31170 278 107.085 54030 481 109.101 29740 265 119.085 109000 971 120.092 26660 238 121.101 52910 471 123.117 14230 127 131.085 41160 367 132.092 11270 100 133.101 87060 776 134.106 14040 125 135.08 8834 79 135.117 44520 397 137.096 13120 117 143.086 37430 334 144.092 13030 116 145.101 112100 999 146.106 20650 184 147.117 47950 427 149.096 15920 142 149.132 11300 101 155.085 11570 103 156.093 13670 122 157.101 79080 705 158.107 21570 192 159.117 93360 832 160.121 18140 162 161.132 27220 243 163.111 9552 85 169.101 37990 338 170.107 16530 147 171.116 75440 672 172.122 22140 197 173.132 87770 782 174.137 14490 129 175.148 68000 606 176.151 9443 84 177.127 13310 119 181.101 19750 176 182.108 8618 77 183.117 64750 577 184.122 19970 178 185.132 56630 505 186.138 17140 153 187.148 43610 389 188.151 7899 70 189.127 8023 71 191.142 15290 136 193.101 10130 90 194.108 11560 103 195.116 42910 382 196.123 19760 176 197.132 65450 583 198.137 17520 156 199.147 37190 331 200.153 8360 74 201.127 16500 147 201.163 29360 262 203.142 15210 136 205.158 9321 83 207.116 22520 201 208.123 11330 101 209.132 77000 686 210.138 22090 197 211.147 45490 405 212.153 12200 109 213.163 19090 170 217.158 21080 188 221.132 24650 220 222.138 11980 107 223.148 39840 355 224.153 13860 123 225.163 26810 239 226.168 9483 84 233.131 10670 95 235.147 22940 204 236.153 9067 81 237.163 30770 274 238.169 9305 83 239.179 25830 230 241.194 11150 99 247.147 15080 134 249.163 21010 187 250.169 9923 88 251.178 16400 146 253.194 8649 77 255.173 17990 160 257.189 14830 132 261.163 17490 156 263.178 17480 156 265.194 19350 172 269.189 9611 86 275.179 14470 129 277.194 11380 101 283.205 18770 167 289.194 7908 70 //

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