MassBank Record: RP003202



 Heptadecanoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 21467441
AC$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 //