ACCESSION: MSBNK-MSSJ-MSJ00210
RECORD_TITLE: Halocynthiaxanthin; LC-ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; CE 20 V
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: CONE_VOLTAGE is 20 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$NAME: Halocynthiaxanthin
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$SPLASH: splash10-0a4i-0910010000-14f551ec1b31e7a2fba3
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  109.0875 51290 999
  110.0907 2933 57
  119.0706 1708 33
  121.087 1659 32
  127.0971 1228 24
  133.0867 1628 32
  135.066 1718 33
  137.0817 1351 26
  145.0871 1271 25
  147.0664 4372 85
  155.0924 2411 47
  157.0869 1995 39
  159.0665 1630 32
  161.0829 1032 20
  171.1022 1741 34
  173.1185 1788 35
  179.0924 1599 31
  183.1029 1846 36
  191.1295 1735 34
  195.1019 1193 23
  197.1185 1929 38
  199.1345 1178 23
  207.1035 1552 30
  209.1186 1979 39
  217.1454 1458 28
  221.1186 1510 29
  223.1335 1304 25
  235.1339 1617 31
  247.1352 1035 20
  263.1631 1557 30
  269.1756 1143 22
  277.1815 1196 23
  281.1795 1098 21
  283.1934 1877 37
  337.205 1318 26
  347.2261 1030 20
  355.2307 1834 36
  373.2423 2030 40
  411.2603 1617 31
  429.2723 4046 79
  507.3395 1085 21
  581.3928 1310 26
  599.4103 8437 164
  600.4117 2741 53
//