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MassBank Record: MSBNK-MSSJ-MSJ00050

DHA-[21,21,22,22,22-d5]; LC-ESI-QQ; MS2; Negative; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00050
RECORD_TITLE: DHA-[21,21,22,22,22-d5]; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (Created 2016.11.23)
AUTHORS: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
PUBLICATION: Kasuga K, Yang R, Porter TF, Serhan CN et al., J Immunol 2008, 181, pp 8677-8687. doi:10.4049/jimmunol.181.12.8677 Hong S, Gronert K, Devchand PR, Moussignac RL, Serhan CN, J Biol Chem 2003, 278(17), 14677-14687. doi:10.1074/jbc.M300218200
COMMENT: Chemical was purchased from CAY 10005057 (Lot. 0462571-3)
COMMENT: Diagnostic ions: 332.2, 288.4, 234.1,196.2, 182.2

CH$NAME: DHA-[21,21,22,22,22-d5]
CH$NAME: 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid-[21,21,22,22,22-d5]
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C22H32O2
CH$EXACT_MASS: 328.24023
CH$SMILES: [2H]C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i1D3,2D2
CH$LINK: INCHIKEY MBMBGCFOFBJSGT-RPBOKJFVSA-N
CH$LINK: PUBCHEM CID:24778483

AC$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile/Acetic acid (100/0.1, v/v)

MS$FOCUSED_ION: PRECURSOR_M/Z 332.2643
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-0069000000-a25e6a700612620a1217
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  153.9 1239 9
  181.6 682 5
  182.2 1432 10
  196.2 2268 16
  234.1 10689 74
  234.7 1380 10
  287.8 19709 136
  288.4 74577 515
  314.1 671 5
  332.2 144584 999
//

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