MassBank Record: MSJ00127



 Fucoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00127
RECORD_TITLE: Fucoxanthin; 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$NAME: Fucoxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C42H58O6 CH$EXACT_MASS: 658.4233 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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 659.4306
PK$SPLASH: splash10-0a4i-0942125000-56a553e8a50be43459d4 PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 107.086 855 60 109.102 14270 999 110.105 1142 80 119.086 1350 95 121.101 1064 74 125.096 1725 121 127.112 668 47 133.102 1329 93 135.081 673 47 135.117 647 45 137.098 1354 95 143.085 624 44 145.101 1253 88 149.096 4965 348 151.111 750 52 155.107 1644 115 157.101 1704 119 159.081 845 59 159.116 1254 88 161.096 847 59 163.111 866 61 169.101 819 57 171.116 1332 93 173.095 567 40 173.133 1121 78 179.107 2121 148 183.116 1293 91 185.132 1054 74 197.115 880 62 197.131 1354 95 199.147 1942 136 203.144 652 46 207.116 667 47 209.132 1305 91 211.148 1118 78 213.124 651 46 215.143 1348 94 217.159 692 48 221.133 784 55 221.153 1363 95 223.148 1108 78 225.128 1333 93 225.165 627 44 235.148 1000 70 237.162 872 61 239.165 2740 192 249.165 645 45 261.164 659 46 263.179 2144 150 264.185 616 43 265.193 916 64 275.166 1340 94 277.194 935 65 281.19 1204 84 283.204 643 45 303.197 886 62 305.21 693 48 315.211 621 43 319.204 754 53 323.198 684 48 329.209 590 41 329.225 792 55 347.235 649 45 355.241 2366 166 373.252 756 53 377.248 753 53 383.273 1042 73 393.254 619 43 395.258 1248 87 401.285 754 53 411.268 1771 124 415.263 606 42 427.3 784 55 429.28 579 41 433.273 1600 112 489.302 605 42 489.335 1234 86 549.358 1337 94 563.389 1824 128 567.368 3635 254 568.372 1747 122 581.398 4728 331 582.404 2228 156 599.41 1155 81 623.41 1785 125 624.411 1065 75 641.421 6794 476 642.425 3727 261 643.427 990 69 658.433 1536 108 658.454 591 41 659.431 11520 806 660.435 5178 362 661.437 1536 108 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)