MassBank Record: MSBNK-MSSJ-MSJ00111
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
//