ACCESSION: MSBNK-MSSJ-MSJ00151
RECORD_TITLE: Amarouciaxanthin A; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; COLLISION_ENERGY 20 eV.
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 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$NAME: Amarouciaxanthin A
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: ION_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_M/Z 637.38635

PK$SPLASH: splash10-000i-0000009000-76dc66501c01bfbb7bdb
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  175.115 48 41
  233.163 56 48
  485.295 109 93
  485.314 53 46
  486.291 50 42
  596.199 55 47
  637.390 1172 999
  637.429 83 71
  638.388 365 311
  638.419 75 64
  639.392 106 90
  639.408 69 58
  640.419 110 94
  651.430 58 49
//