MassBank Record: MSJ00124

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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)

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
//