ACCESSION: MSBNK-BGC_Munich-RP029601
RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-004i-0029000000-2b6f7263370b21c01c16
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  48.0447 48 1
  91.0538 42 1
  93.0566 80 3
  94.0491 40 1
  105.0333 40 1
  106.0988 84 3
  110.0601 36 1
  112.1125 58 2
  118.1474 42 1
  124.1128 58 2
  131.1067 90 3
  132.2075 38 1
  143.1416 40 1
  144.0897 64 2
  146.1401 36 1
  147.1135 112 4
  148.1104 54 2
  149.1311 194 7
  151.1348 40 1
  153.0555 54 2
  157.1598 46 1
  161.1317 156 6
  162.0555 46 1
  162.1377 42 1
  165.1261 44 1
  167.238 56 2
  169.0988 122 4
  170.0929 52 2
  170.1897 56 2
  171.1175 76 3
  172.112 38 1
  173.0919 54 2
  175.148 158 6
  176.1528 146 5
  177.1159 48 1
  177.1262 64 2
  180.1633 60 2
  182.2231 46 1
  185.0966 44 1
  187.1106 84 3
  188.0568 36 1
  189.1641 112 4
  190.215 64 2
  191.105 74 3
  195.9955 78 3
  201.1265 92 3
  201.1633 144 5
  202.1713 36 1
  203.1864 72 2
  204.1472 44 1
  205.0278 40 1
  205.1215 92 3
  207.08 36 1
  207.2302 38 1
  209.1197 44 1
  209.1541 40 1
  213.1631 46 1
  215.1383 54 2
  215.1804 130 5
  216.0908 48 1
  216.1847 86 3
  219.1362 62 2
  219.1974 42 1
  220.2138 56 2
  222.0791 70 2
  223.145 62 2
  225.055 52 2
  226.0488 40 1
  228.0702 64 2
  233.1549 300 12
  235.0524 64 2
  235.132 50 2
  237.1631 72 2
  239.0576 48 1
  240.1585 48 1
  241.0779 52 2
  241.1554 102 4
  241.2165 80 3
  242.0971 84 3
  245.1261 50 2
  245.1535 190 7
  246.0436 40 1
  246.1291 38 1
  246.1856 40 1
  248.1556 46 1
  249.0447 64 2
  249.1837 50 2
  250.0727 40 1
  251.05 44 1
  251.1799 44 1
  251.247 38 1
  254.1984 70 2
  255.1738 130 5
  256.1765 48 1
  257.1091 60 2
  259.1116 50 2
  259.1689 278 11
  261.1708 40 1
  261.2407 112 4
  262.195 40 1
  263.1993 44 1
  264.0871 76 3
  265.1906 54 2
  266.1874 42 1
  266.1983 60 2
  267.2542 38 1
  268.0893 50 2
  269.1899 42 1
  269.2266 158 6
  270.2283 60 2
  273.1829 100 4
  274.1922 68 2
  276.0309 44 1
  278.1525 58 2
  278.1662 86 3
  281.0894 68 2
  283.0996 50 2
  283.206 194 7
  283.2367 40 1
  286.0376 52 2
  287.1984 126 5
  289.0598 38 1
  289.1793 36 1
  293.1547 66 2
  293.2261 318 12
  293.9993 38 1
  294.2277 68 2
  295.0998 58 2
  298.1463 64 2
  300.1585 48 1
  301.203 56 2
  303.0052 40 1
  305.0331 36 1
  309.2208 36 1
  311.2363 1262 51
  311.26 64 2
  312.2376 170 6
  313.246 124 5
  321.2433 80 3
  324.2114 72 2
  326.1599 122 4
  327.0751 72 2
  327.1489 64 2
  327.1798 76 3
  327.2312 60 2
  328.2138 44 1
  329.247 24600 999
  331.1054 42 1
  332.0583 40 1
//