MassBank Record: MSJ00119



 Zeaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 40 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00119
RECORD_TITLE: Zeaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 40 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 40 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 30 V AC$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: splash10-014i-0930030000-987a65a5fdcee3816338 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 81.066 6217 70 93.066 14780 166 95.081 14740 166 105.066 17610 198 107.082 26780 302 109.097 15330 173 117.066 5955 67 119.081 49670 559 120.087 8415 95 121.097 22740 256 123.113 6938 78 131.081 19660 221 133.097 38620 435 134.101 5846 66 135.113 31720 357 137.092 4927 55 142.073 4697 53 143.081 16500 186 144.088 6188 70 145.097 47530 535 146.101 7639 86 147.113 20010 225 149.092 4465 50 149.129 5961 67 155.081 7775 88 156.089 7923 89 157.097 35110 395 158.103 9792 110 159.112 35800 403 160.117 7326 82 161.128 10730 121 169.097 18190 205 170.103 8430 95 171.112 27930 314 172.118 7980 90 173.128 28130 317 174.133 5150 58 175.144 32910 371 176.147 4861 55 181.097 8722 98 182.104 5829 66 183.112 25050 282 184.118 6593 74 185.128 19930 224 186.134 5812 65 187.144 17180 193 191.139 5359 60 193.097 5619 63 194.104 6144 69 195.113 15870 179 196.119 8728 98 197.128 25620 288 198.134 7819 88 199.144 12580 142 201.16 14740 166 207.113 9704 109 208.119 7161 81 209.128 26280 296 210.134 9528 107 211.144 16030 180 212.149 4944 56 213.159 7560 85 217.155 7396 83 219.171 6297 71 221.128 11390 128 222.135 5468 62 223.143 14950 168 224.15 5553 63 225.159 9825 111 233.127 5272 59 235.144 9252 104 237.16 10510 118 239.176 7934 89 241.19 4412 50 247.143 5742 65 249.159 8081 91 251.174 5777 65 257.186 4687 53 261.16 7119 80 263.174 7136 80 265.191 8425 95 271.201 5410 61 275.175 6093 69 277.191 4548 51 283.201 7141 80 285.217 6158 69 297.217 4656 52 323.233 4454 50 415.295 5392 61 476.362 50960 574 477.367 25790 290 478.37 5284 59 549.408 6651 75 550.413 4687 53 551.424 9320 105 567.419 40060 451 568.427 88710 999 569.433 86470 974 570.437 30110 339 571.441 6304 71 //

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