MassBank Record: MSJ00124



 Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00124
RECORD_TITLE: Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; CE 20 V
DATE: 2019.02.28
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 for selecting the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: Astaxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H52O4 CH$EXACT_MASS: 596.3866 CH$SMILES: CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C CH$IUPAC: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 CH$LINK: CHEMSPIDER 4444636 CH$LINK: INCHIKEY MQZIGYBFDRPAKN-UWFIBFSHSA-N CH$LINK: LIPIDBANK VCA0002 CH$LINK: PUBCHEM CID:5281224 CH$LINK: COMPTOX DTXSID00893777
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V AC$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: PRECURSOR_TYPE [M+Na]+ MS$FOCUSED_ION: PRECURSOR_M/Z 619.3758
PK$SPLASH: splash10-014i-0000009000-6ab6b0546387126bb618 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 321.182 2439 3 321.684 1024 1 513.297 3278 4 514.3 995.3 1 527.312 13000 14 528.315 3666 4 619.097 2001 2 619.221 1002 1 619.255 1296 1 619.293 3383 4 619.377 925900 999 619.446 4891 5 619.493 5271 6 619.568 34620 37 619.696 1122 1 619.769 7928 9 620.303 1146 1 620.379 397300 429 620.448 2264 2 620.496 1230 1 620.572 10430 11 621.382 72070 78 622.384 4934 5 //

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