ACCESSION: MSBNK-RIKEN-PR311033
RECORD_TITLE: Arachidonic acid (not validated); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2

CH$NAME: Arachidonic acid (not validated)
CH$NAME: 5Z,8Z,11Z,14Z-Eicosatetraenoic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₂₀H₃₂O₂
CH$EXACT_MASS: 304.24023
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 506-32-1
CH$LINK: CHEMSPIDER 392692
CH$LINK: COMPTOX DTXSID4040420
CH$LINK: HMDB HMDB01043
CH$LINK: INCHIKEY YZXBAPSDXZZRGB-DOFZRALJSA-N
CH$LINK: KEGG C00219
CH$LINK: KNAPSACK C00000388
CH$LINK: LIPIDBANK DFA0213
CH$LINK: LIPIDMAPS LMFA01030001
CH$LINK: PUBCHEM CID:444899

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.39
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 305.2495

PK$SPLASH: splash10-0a4i-0923000000-d4848f65cd99df3b6c34
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  85.06532 25.0 71
  93.07117 21.0 59
  95.08776 19.0 54
  97.06357 16.0 45
  107.0831 39.0 110
  108.09058 20.0 57
  109.05962 19.0 54
  109.10251 32.0 91
  114.10063 18.0 51
  117.07004 21.0 59
  119.08845 18.0 51
  121.10457 111.0 314
  123.07922 26.0 74
  123.11597 44.0 125
  127.07479 17.0 48
  127.10496 16.0 45
  135.11742 45.0 127
  143.08623 54.0 153
  147.11607 19.0 54
  151.10551 86.0 243
  151.15454 24.0 68
  159.11642 20.0 57
  161.13362 24.0 68
  161.14005 39.0 110
  163.13716 17.0 48
  163.15562 16.0 45
  165.12354 24.0 68
  175.14938 18.0 51
  181.12167 17.0 48
  181.15329 38.0 108
  181.16867 41.0 116
  207.13895 28.0 79
  209.15475 19.0 54
  221.15723 21.0 59
  227.17448 17.0 48
  231.17365 54.0 153
  245.2464 21.0 59
  269.22794 46.0 130
  287.237 38.0 108
  288.24368 20.0 57
  304.19617 18.0 51
  305.24918 353.0 999
//