MassBank Record: MSBNK-MSSJ-MSJ00112
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
//