MassBank Record: MSBNK-MSSJ-MSJ00154
ACCESSION: MSBNK-MSSJ-MSJ00154
RECORD_TITLE: Celaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV.
DATE: 2019.01.09
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 to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE was 10 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
CH$NAME: Celaxanthin
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C40H54O
CH$EXACT_MASS: 550.41747
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
CH$LINK: CHEMSPIDER
29272851
CH$LINK: INCHIKEY
YYAZSYBBIFIQJT-COVUSDHRSA-N
CH$LINK: PUBCHEM
CID:89049130
AC$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: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 551.42474
PK$SPLASH: splash10-0udi-0941030000-7d0c452aa9ab05f1a625
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
105.070 730 88
107.087 1026 124
109.102 1691 204
119.085 2182 263
121.102 1383 167
123.117 683 82
133.101 1891 228
135.118 2108 254
138.128 2908 351
143.087 571 69
145.102 2771 334
146.106 525 63
147.117 1506 182
148.122 500 60
157.101 2209 267
158.108 497 60
159.116 2034 245
161.133 730 88
169.101 915 110
171.117 1303 157
173.132 2252 272
174.137 518 63
175.133 500 60
175.149 2605 314
181.100 496 60
183.117 1204 145
185.130 760 92
185.139 474 57
186.134 468 57
187.148 1655 200
190.912 747 90
195.117 1144 138
196.123 609 73
197.133 1558 188
198.135 526 63
199.148 1694 204
200.152 640 77
201.164 1316 159
207.116 701 85
209.132 2464 297
211.148 1313 158
213.161 419 51
221.132 476 57
223.146 804 97
225.163 576 70
235.146 1021 123
237.166 895 108
239.183 581 70
241.194 754 91
247.151 570 69
249.163 745 90
251.180 890 107
259.204 517 62
261.162 788 95
263.178 904 109
265.194 891 107
271.214 544 66
272.215 431 52
273.196 482 58
275.177 725 87
287.211 620 75
289.193 686 83
289.228 564 68
291.209 468 57
301.197 442 53
303.203 423 51
305.229 431 52
319.239 485 58
327.238 508 61
329.258 480 58
331.240 420 51
343.239 541 65
344.031 565 68
345.251 664 80
352.276 1030 124
458.355 866 104
549.416 853 103
550.414 5357 646
551.422 8280 999
552.429 2797 337
565.410 503 61
567.418 1062 128
//