ACCESSION: MSBNK-MSSJ-MSJ00112
RECORD_TITLE: Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 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$NAME: Lutein
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₆O₂
CH$EXACT_MASS: 568.4280
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
CH$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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
CH$LINK: CHEMSPIDER 4444655
CH$LINK: INCHIKEY KBPHJBAIARWVSC-RGZFRNHPSA-N
CH$LINK: LIPIDBANK VCA0016
CH$LINK: PUBCHEM CID:5281243
CH$LINK: COMPTOX DTXSID8046749

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0170-0942230000-9afb11ff6d818254875e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  93.07 913 93
  95.085 1334 136
  105.069 630 64
  107.086 1785 181
  109.101 1021 104
  119.086 3399 345
  120.091 1077 109
  121.102 2549 259
  131.085 851 86
  133.101 3280 333
  134.109 1062 108
  135.116 3285 334
  137.098 795 81
  138.104 1896 193
  139.11 597 61
  144.094 809 82
  145.101 4754 483
  146.105 928 94
  147.117 2722 277
  149.096 930 94
  149.131 900 91
  156.092 638 65
  157.101 2516 256
  158.107 1101 112
  159.116 2706 275
  161.133 1079 110
  169.102 1245 126
  171.117 3856 392
  172.124 1097 111
  173.132 3394 345
  175.148 4637 471
  176.152 646 66
  177.127 946 96
  183.117 1814 184
  184.125 845 86
  185.132 2802 285
  186.138 1685 171
  187.148 3448 350
  188.153 628 64
  189.126 600 61
  191.144 1807 184
  192.15 787 80
  193.155 625 63
  195.117 1056 107
  197.132 2851 290
  198.138 1595 162
  199.147 1972 200
  200.154 776 79
  201.127 764 78
  201.163 1497 152
  209.133 3031 308
  210.137 873 89
  211.148 2306 234
  217.158 1392 141
  219.175 858 87
  221.131 1002 102
  222.14 634 64
  223.148 2215 225
  224.154 733 74
  225.164 1164 118
  226.953 595 60
  230.931 773 79
  235.147 889 90
  237.162 986 100
  239.179 1111 113
  241.193 737 75
  249.165 798 81
  251.181 667 68
  253.194 652 66
  257.188 680 69
  259.205 723 73
  265.194 997 101
  270.196 834 85
  271.206 648 66
  272.214 612 62
  277.194 1262 128
  279.207 794 81
  283.205 1564 159
  285.224 743 76
  289.195 607 62
  297.224 730 74
  298.228 619 63
  298.915 2240 228
  305.226 599 61
  323.236 1796 182
  337.252 608 62
  338.26 9424 957
  339.265 3773 383
  351.266 838 85
  366.904 3589 365
  388.848 693 70
  415.299 720 73
  430.321 2473 251
  431.326 802 81
  434.891 1273 129
  476.365 8981 912
  477.368 3298 335
  478.37 780 79
  568.344 726 74
  568.368 610 62
  568.427 9834 999
  569.254 687 70
  569.315 5337 542
  569.369 633 64
  569.43 5774 587
  570.307 816 83
  570.328 727 74
  570.435 2087 212
  571.236 2315 235
  571.387 824 84
//