ACCESSION: MSBNK-MSSJ-MSJ00111
RECORD_TITLE: Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 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$NAME: Lutein
CH$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 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$SPLASH: splash10-00kr-0942120000-ffa51c505bfc7821018f
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  95.085 1036 72
  105.07 1097 76
  107.086 1875 130
  109.103 1049 72
  119.085 3656 253
  120.091 845 58
  121.101 2570 178
  123.08 1233 85
  123.117 1338 92
  131.087 741 51
  132.093 1318 91
  133.102 4477 309
  134.107 1952 135
  135.117 3292 227
  136.121 839 58
  137.097 1008 70
  138.103 2361 163
  139.112 787 54
  143.086 837 58
  145.101 5886 407
  146.107 1292 89
  147.117 3536 244
  148.122 965 67
  157.101 3603 249
  158.109 1305 90
  159.117 4358 301
  160.122 1353 93
  161.132 998 69
  169.102 1317 91
  171.117 3154 218
  172.119 718 50
  173.133 4138 286
  174.136 1009 70
  175.148 5273 364
  176.152 771 53
  177.129 1198 83
  183.117 2568 177
  184.122 1079 75
  185.133 4362 301
  186.138 1982 137
  187.148 4595 318
  189.126 793 55
  191.143 1732 120
  192.151 1068 74
  193.159 964 67
  195.115 1190 82
  197.132 4278 296
  198.139 1902 131
  199.148 2315 160
  200.156 847 59
  201.127 719 50
  201.164 2495 172
  209.132 3498 242
  210.135 1441 100
  211.148 3612 250
  212.152 859 59
  213.162 1660 115
  217.159 1610 111
  219.175 790 55
  221.132 1095 76
  222.135 812 56
  223.148 1825 126
  224.153 1172 81
  225.161 1958 135
  226.169 949 66
  226.951 1165 81
  227.177 857 59
  235.148 1348 93
  237.164 1964 136
  238.169 962 66
  239.177 1520 105
  240.183 785 54
  241.192 846 58
  249.164 927 64
  251.18 946 65
  261.164 777 54
  263.18 1433 99
  264.182 984 68
  265.194 1460 101
  267.208 1168 81
  277.194 1448 100
  278.201 819 57
  279.208 927 64
  283.206 1443 100
  285.217 725 50
  297.219 1356 94
  298.914 2379 164
  323.237 2359 163
  324.242 962 66
  337.249 1398 97
  338.26 14450 999
  339.264 5012 346
  366.903 3627 251
  415.294 725 50
  420.301 797 55
  430.323 3993 276
  431.327 1550 107
  431.339 730 50
  434.891 1494 103
  476.364 8906 615
  477.368 3701 256
  550.412 1159 80
  551.423 765 53
  568.427 13300 919
  569.305 2217 153
  569.328 1297 90
  569.43 8277 572
  570.435 2166 150
  571.223 725 50
//