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MassBank Record: MSBNK-MSSJ-MSJ00049

DHA; LC-ESI-QQ; MS2; Negative; [M-H]-

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

ACCESSION: MSBNK-MSSJ-MSJ00049
RECORD_TITLE: DHA; 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 90310 (Lot. 0458708-4)
COMMENT: Diagnostic ions: 327.1, 283.2, 229.7,191.1, 177.2

CH$NAME: Docosahexaenoic acid
CH$NAME: Docosahexaenoic acid (22:6(n-3))
CH$NAME: 4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoic acid
CH$NAME: DHA
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C22H32O2
CH$EXACT_MASS: 328.24023
CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
CH$LINK: CAS 6217-54-5
CH$LINK: CHEBI 28125
CH$LINK: CHEMSPIDER 393183
CH$LINK: COMPTOX DTXSID5040465
CH$LINK: HMDB HMDB02183
CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N
CH$LINK: KEGG C06429
CH$LINK: LIPIDBANK DFA0224
CH$LINK: LIPIDMAPS LMFA01030185
CH$LINK: PUBCHEM CID:445580

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 17.3 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$FOCUSED_ION: PRECURSOR_M/Z 327.23295
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0069000000-c76c91e0abd1895adb8b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.2 1254 6
  93.6 1219 6
  95.2 1219 6
  107.1 2041 9
  117.1 1003 5
  121.2 2161 10
  133.1 1098 5
  135.3 1962 9
  137.6 1153 5
  177.2 5453 25
  189.2 1179 5
  191.1 6121 28
  229.1 25326 116
  229.7 1617 7
  249.1 3782 17
  283.2 118316 540
  309 1129 5
  327.1 218867 999
//

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