ACCESSION: MSBNK-MSSJ-MSJ00155
RECORD_TITLE: Crassostreaxanthin A; 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 10 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$NAME: Crassostreaxanthin A
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₄O₄
CH$EXACT_MASS: 598.4022
CH$SMILES: C[C@@H]1C[C@@H](O[C@@]1(C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C)CC(=O)C
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
CH$LINK: CHEMSPIDER 10474678
CH$LINK: INCHIKEY KFNGKYUGHHQDEE-AXWOCEAUSA-N
CH$LINK: PUBCHEM CID:23428096

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$SPLASH: splash10-0a4i-0900000000-9d15fe75cf97f64cfe32
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  95.072 931.1 8
  97.052 1386 12
  113.083 2835 24
  114.084 185.4 2
  137.082 626.8 5
  145.084 198 2
  147.068 190 2
  155.093 117900 999
  156.096 6865 58
  157.097 343.4 3
  173.118 189 2
  191.125 222 2
  197.116 283.4 2
  209.116 182 2
  269.176 229.1 2
  283.196 206.7 2
  355.231 207 2
  373.243 485 4
  429.273 333.6 3
  581.393 212 2
  599.394 200.6 2
  599.413 614.1 5
//