MassBank Record: MSBNK-MSSJ-MSJ00147
ACCESSION: MSBNK-MSSJ-MSJ00147
RECORD_TITLE: Fucoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 V
DATE: 2019.05.15
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
CH$NAME: Fucoxanthin
CH$COMPOUND_CLASS: Natural product; carotenoids, Xanthophyll
CH$FORMULA: C42H58O6
CH$EXACT_MASS: 658.42334
CH$SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
CH$IUPAC: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
CH$LINK: CHEMSPIDER
4444651
CH$LINK: INCHIKEY
SJWWTRQNNRNTPU-ABBNZJFMSA-N
CH$LINK: LIPIDBANK
VCA0003
CH$LINK: PUBCHEM
CID:5281239
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 659.43062
PK$SPLASH: splash10-0a4i-0920000000-7b1289c4eb2d40645d77
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
107.086 4195 80
109.101 52320 999
110.105 5337 102
119.086 6836 131
121.102 4967 95
125.097 3819 73
133.102 5229 100
135.08 5094 97
137.096 5234 100
143.086 3425 65
145.101 5578 107
147.081 5194 99
149.096 14350 274
155.106 3278 63
157.102 8690 166
159.081 4726 90
159.117 5625 107
161.096 5652 108
169.101 3616 69
171.117 7438 142
173.096 3684 70
173.133 5165 99
179.106 4441 85
183.117 5442 104
185.132 5147 98
195.117 5241 100
197.132 6591 126
199.112 2624 50
199.148 5414 103
203.143 2861 55
207.117 3849 74
209.132 5428 104
211.148 4061 78
213.128 5266 101
215.143 7769 148
221.132 3958 76
223.148 5095 97
225.128 4066 78
225.163 3132 60
235.147 3847 73
237.164 3140 60
249.163 2686 51
251.178 3791 72
263.179 4626 88
355.241 2941 56
//