ACCESSION: MSBNK-MSSJ-MSJ00209
RECORD_TITLE: Halocynthiaxanthin; LC-ESI-QTOF; MS; POSITIVE; ESI
DATE: 2019.05.09
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Halocynthiaxanthin
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₄₀H₅₄O₄
CH$EXACT_MASS: 598.4022
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
CH$LINK: CHEMSPIDER 10140438
CH$LINK: INCHIKEY CNOIXMULOQWVGR-ABUIXNMTSA-N
CH$LINK: LIPIDBANK VCA0004
CH$LINK: PUBCHEM CID:11966451
SP$SCIENTIFIC_NAME: Ascidiacea

AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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.

PK$SPLASH: splash10-0a4j-0910031000-dff72e33b04d640882a4
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  109.0878 75990 999
  110.0908 3754 49
  119.0716 3810 50
  121.0874 2366 31
  131.0714 2335 31
  133.0869 3019 40
  134.0826 2357 31
  135.0658 2750 36
  143.0716 2065 27
  145.0867 3160 42
  147.0666 4896 64
  155.093 4091 54
  157.0865 4874 64
  158.0817 3174 42
  159.0668 1982 26
  159.1017 2130 28
  161.082 2353 31
  165.0548 1972 26
  167.0924 2315 30
  171.1019 4624 61
  172.099 4900 64
  173.0819 2155 28
  173.1185 7331 96
  175.1196 2514 33
  179.0929 2674 35
  183.1023 2289 30
  184.1 2185 29
  186.1143 4182 55
  191.1294 2282 30
  197.1161 3375 44
  199.1346 2165 28
  206.1408 4555 60
  207.1042 2543 33
  209.119 3072 40
  217.1452 1991 26
  221.1192 2836 37
  223.133 2216 29
  232.1566 2638 35
  233.162 3800 50
  235.1336 2360 31
  263.1668 4667 61
  277.1819 2035 27
  281.1762 2364 31
  283.1923 2133 28
  355.2356 2169 29
  373.2443 3759 49
  397.1799 4699 62
  411.2597 3009 40
  429.2733 8902 117
  430.2774 2167 28
  507.3405 2167 28
  556.2773 2922 38
  578.2589 3893 51
  581.3994 7192 95
  582.4016 2444 32
  599.4124 42680 561
  600.4164 14810 195
  601.4169 2121 28
  615.4059 2192 29
//