MassBank Record: MSJ00048

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Arachidonic acid-[5,6,8,9,11,12,14,15-d8]; LC-ESI-QQ; MS2; Negative; [M-H]-

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

ACCESSION: MSJ00048
RECORD_TITLE: Arachidonic acid-[5,6,8,9,11,12,14,15-d8]; 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)
COMMENT: Chemical was purchased from CAY 390010 (Lot. 0435666-43)
COMMENT: Diagnostic ions:311.2, 267.1, 213.4

CH$NAME: Arachidonic acid-[5,6,8,9,11,12,14,15-d8]
CH$NAME: AA-[5,6,8,9,11,12,14,15-d8]
CH$NAME: 5Z,8Z,11Z,14Z-eicosatetraenoic acid-[5,6,8,9,11,12,14,15-d8]
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C20H32O2
CH$EXACT_MASS: 304.24023
CH$SMILES: [2H]/C(=C(\[2H])/C/C(=C(/[2H])\C/C(=C(/[2H])\C/C(=C(/[2H])\CCCC(=O)O)/[2H])/[2H])/[2H])/CCCCC
CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D
CH$LINK: INCHIKEY YZXBAPSDXZZRGB-FBFLGLDDSA-N
CH$LINK: PUBCHEM CID:3246804

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$MASS_SPECTROMETRY: COLLISION_ENERGY 16 eV
AC$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 17.4 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$FOCUSED_ION: PRECURSOR_M/Z 311.28207
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0009000000-ad2ff47daa7ae9573133
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  212 3421 10
  213.4 2402 7
  267.1 16307 49
  267.7 5304 16
  292.2 1683 5
  311.2 329472 999
//