ACCESSION: MSBNK-BGC_Munich-RP029603
RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 296

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$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$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.780 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$FOCUSED_ION: PRECURSOR_M/Z 329.2475
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00l6-9610000000-d64c0550d58860e01916
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  66.0427 44 36
  67.0536 1198 999
  79.0634 38 31
  81.0696 840 700
  85.0287 48 40
  86.0964 36 30
  91.0537 856 713
  92.0582 50 41
  93.0696 560 466
  95.0856 278 231
  105.042 48 40
  105.0701 138 115
  107.086 284 236
  109.0644 132 110
  111.0808 48 40
  113.0592 40 33
  117.0662 120 100
  119.1552 130 108
  121.1003 238 198
  129.0698 82 68
  135.0767 44 36
  138.1133 48 40
  141.0688 58 48
  145.1025 168 140
  147.1159 188 156
  151.1436 92 76
  157.1018 104 86
  158.106 40 33
  161.1314 144 120
  167.0856 44 36
  171.1153 62 51
  173.1421 64 53
  175.1493 36 30
  181.1021 36 30
  185.134 40 33
  187.1479 102 85
  188.1508 36 30
  189.1615 42 35
  199.1485 56 46
  200.0471 46 38
  200.1508 38 31
  201.1628 56 46
  209.0248 40 33
  212.1527 70 58
  223.1493 78 65
  225.126 46 38
  227.1773 52 43
  229.1598 44 36
  245.0027 36 30
//