ACCESSION: MSBNK-BGC_Munich-RP003202
RECORD_TITLE: Heptadecanoyl 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 32

CH$NAME: Heptadecanoyl Ethanolamide
CH$NAME: Margaroyl-ethanolamine
CH$NAME: N-(2-hydroxyethyl)heptadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₃₉NO₂
CH$EXACT_MASS: 313.29808
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)
CH$LINK: CAS 53832-59-0
CH$LINK: LIPIDMAPS LMFA08040049
CH$LINK: PUBCHEM CID:14455158
CH$LINK: INCHIKEY GCCFMSAXQJECNH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21467441
CH$LINK: COMPTOX DTXSID10560544

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$CHROMATOGRAPHY: RETENTION_TIME 6.999 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 314.3054
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$SPLASH: splash10-01ot-4095000000-38ab4dff81fa3e762d7b
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  51.1744 70 1
  51.1984 66 1
  55.0538 240 5
  59.1071 100 2
  59.9951 64 1
  61.1947 66 1
  67.0538 1450 33
  69.0695 1238 28
  71.0851 10040 232
  74.0733 54 1
  81.0696 3142 72
  82.0732 176 4
  83.0856 3188 73
  85.101 4702 109
  95.0852 4106 95
  97.1009 1892 43
  98.0466 130 3
  99.0797 44 1
  99.1167 710 16
  107.0823 66 1
  109.1009 1664 38
  111.1163 142 3
  113.0917 122 2
  113.1326 76 1
  115.9902 58 1
  117.222 48 1
  118.1357 72 1
  123.1164 480 11
  123.1986 46 1
  125.0926 60 1
  125.1325 110 2
  127.1481 100 2
  130.1178 56 1
  131.0697 52 1
  132.1019 90 2
  135.1386 48 1
  138.14 80 1
  138.1972 80 1
  142.1222 70 1
  143.014 46 1
  145.1561 46 1
  147.149 60 1
  150.2929 54 1
  151.099 56 1
  151.1469 54 1
  152.1323 60 1
  155.1309 48 1
  158.21 56 1
  161.152 50 1
  164.0592 48 1
  165.1631 64 1
  167.0587 70 1
  169.1956 56 1
  173.0914 50 1
  173.1768 44 1
  179.1778 62 1
  179.2815 66 1
  180.0391 58 1
  181.2165 70 1
  183.1259 52 1
  183.2095 48 1
  183.3032 56 1
  184.0765 68 1
  184.0854 44 1
  186.2809 50 1
  188.0105 44 1
  189.1473 60 1
  191.2371 58 1
  192.0916 50 1
  196.1573 48 1
  196.2016 84 1
  197.1895 52 1
  198.1823 50 1
  199.3007 72 1
  205.0958 46 1
  206.0162 58 1
  206.3051 56 1
  209.2029 66 1
  211.0547 116 2
  211.2489 54 1
  213.1707 48 1
  214.2855 54 1
  216.0014 82 1
  217.0713 50 1
  217.2017 50 1
  218.062 62 1
  223.2067 62 1
  225.0162 58 1
  226.1458 48 1
  226.2744 60 1
  227.2357 58 1
  229.2055 74 1
  230.0945 90 2
  233.2249 56 1
  235.1129 48 1
  235.2421 322 7
  236.0449 68 1
  236.2477 130 3
  238.1227 56 1
  242.1778 68 1
  244.1698 100 2
  244.2875 48 1
  250.2387 160 3
  251.2545 44 1
  252.0554 48 1
  252.2647 48 1
  253.2529 1910 44
  255.2559 82 1
  260.2823 50 1
  262.3004 48 1
  263.0245 50 1
  270.1387 62 1
  270.199 56 1
  283.1331 46 1
  284.201 60 1
  285.0922 50 1
  294.287 50 1
  295.0008 50 1
  296.2944 10216 236
  297.2784 43094 999
  298.2823 8204 190
  299.0428 58 1
  300.1809 44 1
  300.2879 228 5
  306.122 44 1
  310.2626 58 1
  311.0352 74 1
  311.2206 56 1
  311.2555 76 1
  314.3051 39478 915
//