ACCESSION: MSBNK-BGC_Munich-RP002703
RECORD_TITLE: Palmitoleoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-9000000000-9f483cbdeef752417419
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  47.1792 56 2
  48.2685 66 2
  50.0965 70 2
  57.0323 558 22
  58.1924 38 1
  59.0478 88 3
  59.0937 42 1
  60.2323 64 2
  61.0028 54 2
  61.0637 86 3
  70.0281 2114 84
  71.0483 808 32
  73.0279 320 12
  73.0651 180 7
  77.0382 718 28
  79.0536 20204 812
  81.0693 24852 999
  82.0647 104 4
  83.0484 914 36
  83.0851 18254 733
  85.0522 456 18
  85.0651 250 10
  86.0595 220 8
  86.1539 36 1
  88.0394 128 5
  91.0537 1930 77
  92.037 88 3
  93.0697 10660 428
  93.9932 40 1
  94.0733 352 14
  95.0476 502 20
  95.0851 8862 356
  96.0893 644 25
  97.0645 1102 44
  97.1012 3290 132
  98.0598 1272 51
  99.0436 344 13
  99.0634 90 3
  99.0804 136 5
  105.0451 336 13
  105.0703 352 14
  107.0854 1614 64
  109.0649 74 2
  109.1005 984 39
  110.105 88 3
  119.0573 74 2
  120.0577 46 1
  121.1005 780 31
  127.0737 46 1
  135.1175 368 14
  136.1198 52 2
  147.1157 54 2
  150.1362 68 2
  151.1489 42 1
  154.1223 54 2
  155.0811 40 1
  161.132 42 1
  175.1457 42 1
  183.1032 108 4
  196.0166 58 2
  214.2171 70 2
  238.2143 56 2
  243.0057 68 2
  252.2679 52 2
  280.2163 86 3
  280.2637 1020 41
  281.2488 138 5
  281.269 138 5
  282.2891 40 1
//