MassBank Record: MSJ00116



 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: MSJ00116
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$MASS_SPECTROMETRY: CONE_VOLTAGE 10 V AC$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: splash10-0aba-0930000000-8b9aa98251b44f2236fa PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 81.07 12050 133 93.07 21640 238 95.086 25580 281 105.07 25250 278 107.086 43860 482 108.091 6473 71 109.101 25720 283 119.086 90690 999 120.092 21820 240 121.101 42230 465 123.117 10080 111 131.086 34190 376 132.092 9911 109 133.102 70700 778 134.107 11110 122 135.08 8785 97 135.117 37740 415 137.097 8846 97 143.086 28700 316 144.092 12080 133 145.102 90360 994 146.107 16580 182 147.117 38510 424 148.122 6385 70 149.096 13470 148 149.133 8729 96 155.086 8928 98 156.093 12700 140 157.101 67290 740 158.108 19030 209 159.117 73520 809 160.122 14230 157 161.097 6608 73 161.132 20680 227 163.112 8870 98 169.102 28330 312 170.108 13660 150 171.117 61660 678 172.123 18180 200 173.133 69140 761 174.137 12200 134 175.148 56830 625 176.152 7923 87 177.127 12270 135 181.101 16970 187 182.108 7533 83 183.117 54480 599 184.123 17720 195 185.133 46900 516 186.139 13060 144 187.148 36130 397 188.153 7037 77 189.127 7015 77 191.143 12970 143 193.101 8165 90 194.109 10480 115 195.117 38190 420 196.124 15670 172 197.132 54770 602 198.138 16010 176 199.148 29940 329 200.153 6626 73 201.128 11580 127 201.164 22980 253 203.143 13570 149 207.117 19060 210 208.124 9743 107 209.133 64440 709 210.138 19330 213 211.148 34520 380 212.153 9303 102 213.164 14130 155 217.159 18870 208 221.132 19300 212 222.139 9733 107 223.148 31940 351 224.154 12370 136 225.163 22280 245 226.17 6514 72 233.133 8790 97 235.148 19150 211 236.153 7762 85 237.164 26470 291 238.169 7193 79 239.18 22200 244 241.196 8321 92 247.148 11840 130 249.164 15910 175 250.17 6393 70 251.179 15370 169 253.194 7394 81 255.175 14970 165 257.19 11990 132 261.164 12500 138 262.17 6413 71 263.179 13880 153 265.195 19500 215 269.19 8725 96 275.179 11060 122 277.195 9499 104 283.206 13810 152 461.341 6726 74 //

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