ACCESSION: MSBNK-BGC_Munich-RP003402
RECORD_TITLE: alpha-Linolenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.063 min
AC$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$SPLASH: splash10-0n9v-9643000000-c139c524f41126c74350
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  45.0318 48 14
  47.0364 64 18
  53.1897 62 18
  54.0212 40 11
  55.1484 36 10
  57.0332 36 10
  57.0783 46 13
  58.1224 54 15
  59.0488 48 14
  63.0558 172 50
  67.0536 3386 999
  71.0488 232 68
  81.0693 2948 869
  83.0483 146 43
  83.0852 384 113
  85.0639 252 74
  85.102 70 20
  88.0386 146 43
  91.0539 148 43
  93.0691 1152 339
  94.005 42 12
  94.0736 132 38
  95.085 1800 531
  96.0888 128 37
  97.0654 224 66
  98.0597 114 33
  98.1661 50 14
  99.0423 110 32
  99.0796 36 10
  103.2295 38 11
  105.07 220 64
  107.1068 42 12
  109.1008 622 183
  110.1644 44 12
  121.1007 534 157
  123.1159 212 62
  131.0844 62 18
  131.094 102 30
  132.0214 46 13
  133.1004 218 64
  135.0809 64 18
  140.1063 60 17
  141.9933 40 11
  143.189 44 12
  145.1008 180 53
  147.1165 184 54
  148.1214 46 13
  149.0944 106 31
  149.1321 560 165
  150.1373 80 23
  152.1035 50 14
  152.163 44 12
  153.0924 36 10
  155.1053 44 12
  156.1009 36 10
  156.2701 60 17
  157.9971 64 18
  158.1168 152 44
  159.1163 488 143
  161.0701 98 28
  161.1332 464 136
  162.1263 74 21
  162.1357 96 28
  163.0288 54 15
  163.1483 590 174
  164.0566 62 18
  165.128 52 15
  166.1202 76 22
  166.2531 38 11
  172.1338 168 49
  173.1323 382 112
  174.1376 60 17
  175.1493 218 64
  177.1248 42 12
  177.164 378 111
  179.1442 68 20
  181.0859 42 12
  181.1215 52 15
  182.0105 36 10
  183.1373 116 34
  184.0507 44 12
  184.1315 130 38
  186.0047 50 14
  186.1489 296 87
  187.1475 196 57
  188.1505 80 23
  189.1634 88 25
  191.1405 106 31
  194.1544 36 10
  195.1372 72 21
  195.1725 60 17
  197.1547 72 21
  198.1476 106 31
  200.1505 38 11
  210.1508 56 16
  210.1632 42 12
  214.1796 238 70
  215.1798 76 22
  217.1936 90 26
  218.2012 50 14
  220.0166 36 10
  220.1667 56 16
  220.2187 36 10
  224.1948 86 25
  225.1844 70 20
  226.1804 124 36
  227.1746 86 25
  233.2277 154 45
  234.1814 58 17
  236.2515 36 10
  238.1802 54 15
  238.2167 50 14
  243.0648 44 12
  243.2118 696 205
  243.234 42 12
  244.2132 178 52
  245.2154 44 12
  246.117 46 13
  249.1831 98 28
  261.2219 2250 663
  262.2247 498 146
  263.226 42 12
  266.2097 82 24
  287.2139 44 12
  304.2636 2262 667
  305.2475 1074 316
  319.203 72 21
  322.2741 1842 543
  324.2799 42 12
  326.2233 56 16
//