MassBank Record: MSBNK-MSSJ-MSJ00109
ACCESSION: MSBNK-MSSJ-MSJ00109
RECORD_TITLE: 4-Ketozeinoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
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$NAME: 4-Ketozeinoxanthin
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C40H54O2
CH$EXACT_MASS: 566.4124
CH$SMILES: CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)(C)C
CH$IUPAC: InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t35-,37-/m0/s1
CH$LINK: INCHIKEY
NBZUTADSSFCRRV-HIUJFTPLSA-N
CH$LINK: PUBCHEM
CID:101883443
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 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 567.4197
PK$SPLASH: splash10-014i-0930020000-c4da800dbe63980b65f8
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
79.059 8381 15
81.075 49320 87
83.09 6960 12
91.059 18960 33
93.075 52210 92
95.091 73960 130
97.07 6599 12
105.075 90560 159
106.08 11850 21
107.091 95620 168
108.095 12440 22
109.07 6841 12
109.107 91380 161
110.11 8775 15
111.086 19100 34
117.075 25490 45
119.091 208000 366
120.096 30380 53
121.071 9157 16
121.106 114200 201
122.111 14950 26
123.086 12300 22
123.123 229600 404
124.126 23480 41
125.102 16460 29
128.068 6802 12
129.076 21100 37
130.083 13830 24
131.091 77700 137
132.097 27120 48
133.07 27140 48
133.107 153700 271
134.077 11430 20
134.111 23550 41
135.086 49970 88
135.122 72670 128
136.091 6556 12
136.126 7374 13
137.102 29550 52
137.138 12220 22
141.075 8495 15
142.083 24660 43
143.091 100600 177
144.098 40120 71
145.107 223800 394
146.111 40240 71
147.086 13510 24
147.122 322900 568
148.126 40590 71
149.102 12270 22
149.138 27810 49
151.117 10870 19
153.096 8483 15
155.091 39930 70
155.112 14460 25
156.099 44290 78
157.106 174300 307
158.113 50030 88
158.97 66790 118
159.086 15430 27
159.122 112800 199
160.093 6490 11
160.127 22140 39
161.101 21150 37
161.138 61550 108
162.073 10740 19
162.143 11740 21
163.08 9898 17
163.117 11800 21
163.153 10410 18
165.076 7612 13
167.091 18060 32
168.099 13650 24
169.107 93830 165
170.113 36630 64
171.086 7202 13
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172.128 30590 54
173.101 19050 34
173.138 117500 207
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183.122 113400 200
184.128 36230 64
185.101 12560 22
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187.153 36510 64
188.159 9438 17
189.133 25720 45
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195.122 94290 166
196.128 46160 81
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197.138 126200 222
198.143 47960 84
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200.158 14310 25
201.133 46460 82
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202.137 8905 16
202.173 5724 10
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205.164 6169 11
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207.121 48560 85
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212.158 21670 38
213.132 19460 34
213.168 23060 41
214.175 7666 13
215.148 16670 29
215.185 10220 18
217.126 6372 11
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219.121 11600 20
219.142 17260 30
220.13 16770 30
221.137 51330 90
221.16 10510 18
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223.117 9000 16
223.153 77420 136
224.158 24180 43
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227.148 14340 25
227.184 16770 30
229.163 6972 12
231.122 8258 15
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233.16 6411 11
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235.153 44240 78
236.159 17800 31
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237.168 38070 67
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239.184 19700 35
240.189 7431 13
241.127 10600 19
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241.199 12640 22
243.215 11570 20
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246.145 13320 23
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248.159 12080 21
249.168 29800 52
250.173 11130 20
251.147 7127 13
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252.19 7589 13
253.162 12620 22
253.2 16970 30
254.206 8158 14
255.178 10100 18
255.215 19760 35
256.222 10950 19
257.231 8085 14
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260.16 12820 23
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267.215 19070 34
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274.175 8893 16
275.184 31120 55
276.189 12960 23
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279.215 10410 18
281.193 11160 20
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286.19 10540 19
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288.189 6285 11
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290.204 7948 14
291.214 13130 23
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//