ACCESSION: MSBNK-BGC_Munich-RP030501
RECORD_TITLE: Eicosapentaenoic 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 305

CH$NAME: Eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.2246
CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 10417-94-4
CH$LINK: CHEBI 28364
CH$LINK: KEGG C06428
CH$LINK: LIPIDMAPS LMFA01030759
CH$LINK: PUBCHEM CID:446284
CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N
CH$LINK: CHEMSPIDER 393682
CH$LINK: COMPTOX DTXSID9041023

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$CHROMATOGRAPHY: RETENTION_TIME 6.590 min
AC$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 303.2319
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$SPLASH: splash10-0udi-0119000000-ebfbede8c5c6d445d442
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  45.0572 52 1
  63.1749 36 1
  83.0128 36 1
  87.1171 44 1
  91.0546 94 2
  91.112 42 1
  94.0739 42 1
  95.0851 80 2
  103.1001 80 2
  109.052 62 1
  114.0308 64 1
  126.0419 68 2
  129.0412 90 2
  135.0191 56 1
  137.0697 88 2
  137.1037 46 1
  139.2434 82 2
  143.999 36 1
  145.0976 64 1
  147.0802 62 1
  147.2304 60 1
  148.1695 70 2
  149.0965 36 1
  149.1039 52 1
  149.1332 86 2
  150.0903 50 1
  151.1471 42 1
  154.0786 40 1
  158.1297 48 1
  161.1339 88 2
  162.0795 36 1
  163.0289 50 1
  163.1105 72 2
  164.0842 52 1
  164.1204 46 1
  165.1281 86 2
  167.0594 70 2
  167.1079 240 7
  168.1264 38 1
  168.1608 94 2
  173.1336 192 5
  175.1235 50 1
  175.1493 344 10
  175.1792 54 1
  177.1632 72 2
  178.0419 62 1
  179.1076 114 3
  180.0304 84 2
  181.122 180 5
  183.1176 46 1
  187.1109 58 1
  189.1633 230 6
  189.9917 52 1
  190.1693 68 2
  191.2001 52 1
  193.0898 70 2
  193.1224 154 4
  194.1297 54 1
  194.2017 44 1
  195.1133 54 1
  195.1377 78 2
  197.1317 44 1
  198.139 66 1
  198.2227 44 1
  199.013 56 1
  199.1373 58 1
  200.2368 44 1
  201.1631 102 3
  201.9912 78 2
  203.1792 236 7
  207.0246 46 1
  207.1184 58 1
  207.1377 246 7
  212.1546 48 1
  214.0173 56 1
  215.1432 88 2
  216.0007 42 1
  216.1527 38 1
  219.0311 52 1
  219.1627 74 2
  221.1536 200 6
  222.1255 44 1
  226.015 74 2
  229.1587 146 4
  231.1837 68 2
  232.0738 36 1
  233.0282 40 1
  233.1533 226 6
  235.1325 74 2
  236.0008 48 1
  236.1384 40 1
  241.1092 50 1
  243.0293 40 1
  243.2097 84 2
  243.2192 84 2
  244.2134 38 1
  245.9961 48 1
  248.1457 38 1
  257.1904 86 2
  258.1251 46 1
  259.0365 48 1
  261.1863 222 6
  264.1383 82 2
  265.0515 78 2
  267.0441 38 1
  267.2104 598 18
  268.2172 84 2
  269.2033 74 2
  270.1468 64 1
  274.239 46 1
  276.1244 48 1
  279.009 44 1
  282.1139 46 1
  284.0474 136 4
  285.1961 160 4
  285.2212 2036 61
  286.1082 42 1
  286.2239 238 7
  289.1933 36 1
  293.1872 74 2
  299.1662 194 5
  299.1856 244 7
  300.1856 38 1
  301.1658 52 1
  303.2319 33160 999
  306.1946 40 1
//