ACCESSION: MSBNK-MSSJ-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
//