ACCESSION: MSBNK-BGC_Munich-RP029602
RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-004i-1789000000-ee00cb255ff6f678c88a
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  67.1694 106 22
  69.9919 42 8
  75.0313 38 8
  82.074 54 11
  83.0854 56 11
  85.0283 36 7
  88.0524 104 22
  93.0702 164 34
  94.0739 70 14
  95.0851 170 36
  97.1019 38 8
  107.0851 188 39
  109.0075 38 8
  109.1022 124 26
  110.1058 72 15
  117.0203 46 9
  118.1093 80 16
  119.0815 40 8
  121.1023 66 14
  123.1178 80 16
  127.1236 96 20
  131.0845 42 8
  134.0925 50 10
  135.0797 54 11
  138.0426 44 9
  147.1175 266 56
  148.1192 60 12
  149.1331 56 11
  151.0747 38 8
  153.0898 64 13
  160.1218 38 8
  161.097 56 11
  161.1329 154 32
  162.1607 46 9
  163.1108 42 8
  163.1468 390 82
  164.0375 40 8
  167.1069 94 19
  171.1127 56 11
  172.1241 52 11
  173.072 60 12
  173.093 64 13
  173.1318 244 51
  175.0304 36 7
  175.1104 40 8
  175.1472 216 45
  176.1512 44 9
  177.0286 100 21
  177.1156 38 8
  179.1055 38 8
  181.1004 116 24
  183.118 70 14
  185.0969 54 11
  186.1398 54 11
  187.1106 66 14
  187.1459 286 60
  189.1634 242 51
  191.1438 40 8
  191.1801 40 8
  193.1218 96 20
  193.1477 40 8
  194.1303 56 11
  195.091 50 10
  195.104 42 8
  196.04 36 7
  196.1216 36 7
  199.1126 84 17
  199.1463 38 8
  200.1544 44 9
  201.1633 228 48
  203.1063 96 20
  203.1431 74 15
  203.1798 70 14
  204.1962 46 9
  205.1207 122 25
  207.1374 274 58
  207.1722 40 8
  208.239 42 8
  209.1302 60 12
  209.1543 40 8
  215.178 178 37
  216.1883 132 28
  219.1377 58 12
  221.1528 102 21
  223.137 36 7
  223.1491 82 17
  224.0469 48 10
  225.1584 50 10
  227.1426 176 37
  229.001 134 28
  229.1558 160 33
  229.1942 100 21
  234.1592 38 8
  234.236 42 8
  235.1674 80 16
  237.1638 108 22
  239.1369 48 10
  241.1575 154 32
  243.1693 38 8
  244.1712 54 11
  245.1542 128 27
  247.1706 82 17
  254.096 50 10
  255.1753 64 13
  258.0291 36 7
  259.1685 154 32
  261.1141 48 10
  261.1829 64 13
  264.9914 96 20
  265.1933 54 11
  265.205 36 7
  265.2301 80 16
  267.2068 74 15
  269.1637 40 8
  269.1873 44 9
  269.2269 320 67
  270.2326 130 27
  271.2032 42 8
  283.2028 128 27
  288.2081 64 13
  289.0719 52 11
  289.2019 36 7
  293.2283 260 55
  294.2296 42 8
  299.2021 42 8
  301.216 60 12
  304.2131 68 14
  310.1556 36 7
  311.2018 70 14
  311.2371 496 105
  320.199 42 8
  327.245 48 10
  329.2471 4704 999
  331.1564 52 11
  331.1818 36 7
  331.2045 52 11
  331.2528 92 19
//