ACCESSION: MSBNK-BGC_Munich-RP003401
RECORD_TITLE: alpha-Linolenoyl 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 34

CH$NAME: alpha-Linolenoyl Ethanolamide
CH$NAME: (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₅NO₂
CH$EXACT_MASS: 321.26678
CH$SMILES: OCCNC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
CH$IUPAC: InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9-
CH$LINK: CHEBI 89605
CH$LINK: LIPIDMAPS LMFA08040007
CH$LINK: PUBCHEM CID:5283449
CH$LINK: INCHIKEY HBJXRRXWHSHZPU-PDBXOOCHSA-N
CH$LINK: CHEMSPIDER 4446569

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$CHROMATOGRAPHY: RETENTION_TIME 6.063 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 322.2741
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$SPLASH: splash10-00di-0019000000-8925c64dfec9cdddc4ad
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  69.0698 104 1
  81.0693 290 3
  99.0808 184 1
  109.1011 338 3
  123.1174 120 1
  145.1011 100 1
  147.2186 118 1
  149.132 140 1
  158.1163 144 1
  163.1472 122 1
  164.1526 104 1
  172.1323 538 5
  175.1435 154 1
  177.1636 530 5
  184.1336 324 3
  186.1488 1042 10
  190.2512 106 1
  198.1481 242 2
  200.1652 1128 11
  201.1654 250 2
  210.1479 116 1
  212.1653 344 3
  214.1802 1336 13
  215.1893 170 1
  219.9917 98 1
  226.1797 470 4
  227.1808 132 1
  228.1952 596 6
  229.2015 148 1
  230.2029 158 1
  233.2241 178 1
  238.1785 460 4
  240.1948 698 7
  242.2117 320 3
  243.211 1738 17
  244.2132 256 2
  252.1955 482 4
  252.21 148 1
  254.21 184 1
  256.2262 180 1
  261.2214 3058 31
  262.224 626 6
  263.0513 100 1
  263.238 116 1
  266.2113 448 4
  267.2116 264 2
  279.2335 228 2
  280.2285 382 3
  287.072 162 1
  304.2636 1798 18
  305.2472 2574 26
  306.2512 452 4
  312.1734 104 1
  322.2742 96540 999
  324.2292 100 1
//