ACCESSION: MSBNK-MSSJ-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
//