MassBank Record: RP002702



 Palmitoleoyl 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: 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 //