ACCESSION: MSBNK-MSSJ-MSJ00157
RECORD_TITLE: Crassostreaxanthin B; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V.
DATE: 2019.05.13
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: CONE_VOLTAGE was 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$NAME: Crassostreaxanthin B
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₄O₄
CH$EXACT_MASS: 598.4022
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C/C(=C(\C)/C[C@@H](CC(=O)C)O)/C)/C)/C
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1
CH$LINK: CHEMSPIDER 8778997
CH$LINK: INCHIKEY LGLPDUBVWXHHHU-ZCJJJFIZSA-N
CH$LINK: PUBCHEM CID:10603629

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 599.4095

PK$SPLASH: splash10-0a4i-0910010000-4d4d89fdb91b4cccfb81
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  93.056 3214 36
  95.072 4002 45
  97.051 2841 32
  109.087 9007 102
  113.082 5339 60
  119.071 3804 43
  121.087 3537 40
  133.087 4038 46
  135.067 2851 32
  137.082 3749 42
  145.087 3156 36
  147.065 4113 47
  155.093 88320 999
  156.095 4910 56
  157.087 4132 47
  159.066 2882 33
  161.082 4092 46
  171.102 3896 44
  173.117 3547 40
  183.103 3160 36
  197.118 3344 38
  207.104 2961 33
  209.118 3674 42
  221.118 3432 39
  235.135 3584 41
  263.166 5745 65
  329.212 5421 61
  347.227 3667 41
  373.242 3256 37
  401.273 3113 35
  411.259 4264 48
  429.273 4346 49
  581.399 4973 56
  599.41 16770 190
  600.411 5702 64
//