ACCESSION: MSBNK-BGC_Munich-RP030502
RECORD_TITLE: Eicosapentaenoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.590 min
AC$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$SPLASH: splash10-0udi-1976000000-9bf0dbd228426b3b4af0
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  48.0573 46 10
  51.0805 42 9
  57.0698 42 9
  69.0695 82 18
  71.0491 66 14
  82.0734 88 19
  86.9945 36 8
  91.0391 40 9
  91.0541 248 56
  92.0583 50 11
  93.069 292 65
  95.0852 196 44
  96.0312 44 9
  97.1005 116 26
  103.0187 36 8
  104.1303 56 12
  105.0691 110 24
  109.0165 48 10
  119.086 110 24
  121.1017 242 54
  131.0865 54 12
  133.101 110 24
  135.0796 72 16
  143.0608 36 8
  145.1005 82 18
  147.1155 144 32
  148.1196 36 8
  149.0958 60 13
  149.1323 260 58
  153.1154 40 9
  155.0826 48 10
  157.1009 104 23
  159.1153 64 14
  161.0966 152 34
  161.1318 278 62
  162.1352 72 16
  163.1123 108 24
  164.1151 38 8
  165.1237 76 17
  167.1063 128 28
  169.1022 36 8
  169.9873 52 11
  171.1162 180 40
  171.1391 38 8
  172.124 50 11
  173.0583 38 8
  173.1332 128 28
  175.1114 204 46
  175.1491 444 100
  176.1536 100 22
  177.0292 58 13
  177.1265 70 15
  177.1608 40 9
  179.1072 84 18
  180.0686 38 8
  180.1604 80 18
  181.1224 166 37
  182.1294 106 23
  183.0536 36 8
  183.116 128 28
  184.1189 64 14
  185.1341 106 23
  187.1132 124 28
  187.1463 112 25
  188.1512 38 8
  189.1273 84 18
  189.162 286 64
  190.1304 102 23
  190.1668 60 13
  191.1079 116 26
  191.1396 98 22
  193.1212 290 65
  194.1609 52 11
  194.1786 36 8
  195.1381 74 16
  197.1328 226 51
  200.2249 40 9
  201.0527 36 8
  201.1286 162 36
  201.1625 66 14
  202.169 84 18
  203.1437 44 9
  203.1763 98 22
  203.2493 62 14
  207.1393 144 32
  208.096 48 10
  209.0261 44 9
  211.1474 234 52
  213.0692 40 9
  214.1676 36 8
  215.1438 80 18
  219.1373 200 45
  220.1467 46 10
  220.2076 82 18
  221.1544 368 83
  225.1619 62 14
  228.0432 42 9
  230.1626 48 10
  231.0921 94 21
  233.1538 206 46
  234.1602 68 15
  235.1675 70 15
  235.2055 46 10
  236.1861 66 14
  237.185 68 15
  239.179 64 14
  241.1915 148 33
  243.1733 96 21
  243.2097 160 36
  244.1784 68 15
  246.2062 62 14
  247.1701 194 43
  249.1855 64 14
  255.1157 48 10
  257.1899 182 41
  258.1988 50 11
  258.2098 58 13
  261.185 228 51
  265.1942 46 10
  267.0207 48 10
  267.2098 240 54
  268.2133 206 46
  269.1064 50 11
  271.0877 42 9
  274.0846 88 19
  279.1838 48 10
  285.2217 428 96
  286.2308 66 14
  301.1911 110 24
  303.2321 4422 999
//