ACCESSION: MSBNK-MSSJ-MSJ00152
RECORD_TITLE: Amarouciaxanthin A; LC-ESI-QTOF; MS; POSITIVE; ESI
DATE: 2019.01.09
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: 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$NAME: Amarouciaxanthin A
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₄₀H₅₄O₅
CH$EXACT_MASS: 614.39713
CH$SMILES: CC1=CC(=O)CC([C@]1(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C)O)(C)C
CH$IUPAC: InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1
CH$LINK: CHEMSPIDER 10470395
CH$LINK: INCHIKEY NBAOGGCOLYTLDU-MEPQDIAVSA-N
CH$LINK: LIPIDBANK VCA0076
CH$LINK: PUBCHEM CID:16061220

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$SPLASH: splash10-000i-0113269000-da4ccd6925497f1629c9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  133.087 4958 71
  149.082 9939 142
  153.077 3309 47
  173.118 2979 43
  205.084 4076 58
  278.101 8006 114
  279.158 5850 84
  397.179 28450 406
  398.182 4856 69
  411.261 3757 54
  425.176 9990 143
  425.275 3842 55
  427.291 8806 126
  556.276 25160 359
  557.280 6006 86
  578.260 15930 227
  579.262 4070 58
  579.381 8401 120
  580.385 2993 43
  594.229 8299 119
  637.390 69970 999
  638.393 21720 310
  639.394 3368 48
  653.365 4312 62
//