ACCESSION: MSBNK-MSSJ-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
//