ACCESSION: MSBNK-BGC_Munich-RP002702
RECORD_TITLE: Palmitoleoyl 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 27

CH$NAME: Palmitoleoyl Ethanolamide
CH$NAME: Palmitoleoyl-EA
CH$NAME: (Z)-N-(2-hydroxyethyl)hexadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₅NO₂
CH$EXACT_MASS: 297.26678
CH$SMILES: CCCCCC/C=C\CCCCCCCC(NCCO)=O
CH$IUPAC: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7-
CH$LINK: CHEBI 71465
CH$LINK: LIPIDMAPS LMFA08040043
CH$LINK: PUBCHEM CID:9835868
CH$LINK: INCHIKEY WFRLANWAASSSFV-FPLPWBNLSA-N
CH$LINK: CHEMSPIDER 8011589

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$CHROMATOGRAPHY: RETENTION_TIME 6.261 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.2739
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741
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$SPLASH: splash10-001j-3190000000-bbdaf0c3a885410479dd
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  46.0523 96 1
  48.1875 152 2
  53.047 114 1
  53.1539 70 1
  53.9974 78 1
  57.0331 214 3
  58.041 80 1
  58.0779 132 2
  58.1228 72 1
  58.229 174 2
  59.1062 86 1
  60.045 256 4
  64.0631 872 14
  71.0482 1028 17
  71.0849 2486 41
  73.0275 238 3
  79.0539 2214 36
  80.0579 84 1
  80.0704 62 1
  81.0693 13556 225
  83.0851 16072 267
  85.0514 76 1
  85.0642 1114 18
  85.1007 1298 21
  87.08 146 2
  88.0388 906 15
  91.0537 192 3
  91.0754 74 1
  93.0696 2712 45
  94.0734 98 1
  95.0852 7836 130
  96.0799 76 1
  96.0892 566 9
  97.0648 1598 26
  97.1007 7372 122
  99.045 170 2
  99.0799 762 12
  100.0749 76 1
  100.1113 98 1
  101.0964 144 2
  107.0852 1540 25
  109.1015 2366 39
  110.0598 64 1
  111.0802 548 9
  111.117 2202 36
  113.0963 328 5
  119.0855 78 1
  119.1295 88 1
  121.1013 3070 51
  122.1046 292 4
  123.1164 954 15
  124.1204 180 2
  125.0959 218 3
  125.1314 132 2
  127.1113 142 2
  129.1251 62 1
  135.1167 1292 21
  136.1197 224 3
  137.132 348 5
  139.1122 314 5
  140.1176 98 1
  141.0893 110 1
  141.1283 68 1
  149.0471 118 1
  149.1324 952 15
  150.1363 82 1
  151.1483 220 3
  153.1285 404 6
  158.1166 94 1
  160.0832 76 1
  163.1481 486 8
  164.1523 120 1
  165.1257 78 1
  167.1403 122 2
  170.0162 68 1
  170.0477 80 1
  171.1738 70 1
  173.0481 64 1
  175.0129 64 1
  177.1637 534 8
  178.1667 96 1
  179.0611 150 2
  179.0934 66 1
  179.1793 96 1
  181.1403 96 1
  183.1385 88 1
  186.1496 142 2
  188.0235 102 1
  190.1716 62 1
  191.0703 70 1
  192.2418 70 1
  192.2819 70 1
  193.194 108 1
  197.085 76 1
  199.0012 92 1
  206.0141 124 2
  207.0434 74 1
  212.0438 124 2
  212.2393 106 1
  214.2117 70 1
  215.2127 74 1
  217.1948 74 1
  219.2111 4314 71
  220.2009 62 1
  220.2141 710 11
  221.1908 64 1
  225.2309 98 1
  228.2791 82 1
  229.1532 64 1
  229.2394 64 1
  230.1282 68 1
  231.0564 70 1
  232.2124 96 1
  232.2512 140 2
  236.2704 82 1
  237.2211 5852 97
  238.1166 64 1
  238.2238 804 13
  239.1881 66 1
  240.1875 66 1
  242.2596 80 1
  246.2108 62 1
  248.0488 80 1
  252.2575 66 1
  253.0949 68 1
  255.1258 66 1
  255.232 64 1
  256.2629 78 1
  260.2199 72 1
  263.0093 90 1
  264.2398 62 1
  267.1812 68 1
  267.2805 88 1
  279.2515 72 1
  280.2638 23060 383
  281.2476 58008 965
  284.0805 64 1
  298.2744 60008 999
//