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MassBank Record: MSBNK-BGC_Munich-RP002501

Docosahexaenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP002501
RECORD_TITLE: Docosahexaenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 25

CH$NAME: Docosahexaenoyl Ethanolamide
CH$NAME: Synaptamide
CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C24H37NO2
CH$EXACT_MASS: 371.28243
CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCO
CH$IUPAC: InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
CH$LINK: CHEBI 85252
CH$LINK: LIPIDMAPS LMFA08040009
CH$LINK: PUBCHEM CID:5283451
CH$LINK: INCHIKEY GEEHOLRSGZPBSM-KUBAVDMBSA-N
CH$LINK: CHEMSPIDER 4446571

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$CHROMATOGRAPHY: RETENTION_TIME 6.335 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2897
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$SPLASH: splash10-00di-0249000000-ee1aec96f9fd81d4d21e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  60.0438 40 7
  62.0019 122 23
  91.0534 40 7
  156.0313 56 10
  163.0421 40 7
  163.1448 64 12
  171.1131 38 7
  173.1313 128 24
  175.113 56 10
  175.1478 142 27
  176.1556 44 8
  177.1278 38 7
  183.1238 64 12
  185.1312 126 24
  187.147 146 28
  188.1532 72 13
  189.1257 154 29
  196.1327 106 20
  196.1825 52 10
  197.1322 78 15
  199.112 110 21
  201.1643 84 16
  202.1723 42 8
  208.1316 66 12
  209.04 42 8
  210.1478 36 6
  211.148 42 8
  213.1238 56 10
  213.1602 150 28
  215.1805 150 28
  220.1326 62 11
  223.1476 70 13
  224.1632 86 16
  225.1628 66 12
  226.1797 36 6
  227.1444 36 6
  227.1809 216 41
  228.0443 40 7
  229.1569 52 10
  230.1632 42 8
  231.1737 58 11
  235.0138 52 10
  238.1791 56 10
  241.161 120 23
  242.1621 118 22
  247.2884 72 13
  250.179 158 30
  251.1811 124 23
  254.2049 50 9
  262.179 44 8
  264.1981 76 14
  265.192 60 11
  267.2129 44 8
  269.2263 302 58
  270.2286 72 13
  274.2734 38 7
  281.1968 42 8
  283.2481 40 7
  290.2111 78 15
  291.2183 38 7
  293.2251 194 37
  293.2865 50 9
  310.0666 62 11
  311.2379 158 30
  312.2351 48 9
  339.0084 48 9
  354.2786 162 31
  354.3034 42 8
  360.0794 68 13
  371.2431 62 11
  372.2903 5176 999
  374.2013 52 10
  374.2954 138 26
//

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