ACCESSION: MSBNK-MSSJ-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
//