MassBank Record: RP029501



 Linoleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP029501
RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 295

CH$NAME: Linoleic acid CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.2402 CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CH$LINK: CAS 60-33-3 CH$LINK: CHEBI 17351 CH$LINK: KEGG C01595 CH$LINK: LIPIDMAPS LMFA01030120 CH$LINK: PUBCHEM CID:5280450 CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N CH$LINK: CHEMSPIDER 4444105
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.958 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 281.2475 MS$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$SPLASH: splash10-03e9-1390000000-73eaf0fab6be146bc482 PK$NUM_PEAK: 120 PK$PEAK: m/z int. rel.int. 56.1558 68 8 56.1765 90 10 64.0628 62 7 67.0862 46 5 83.0849 866 102 85.1006 56 6 89.2476 48 5 93.0289 36 4 94.016 66 7 95.0847 188 22 97.0654 74 8 97.1009 1150 135 99.081 170 20 103.1702 76 8 109.1016 100 11 111.1171 416 49 117.1138 40 4 123.0306 66 7 123.0802 48 5 123.1161 84 9 124.1121 38 4 125.0961 44 5 125.1327 242 28 126.0785 36 4 127.0402 58 6 132.9914 38 4 139.1489 120 14 147.1159 94 11 149.0229 128 15 149.1324 134 15 151.1131 162 19 151.1474 70 8 153.102 62 7 153.1269 80 9 153.1633 98 11 155.106 102 12 157.1229 126 14 160.1238 68 8 161.0708 36 4 161.1332 168 19 162.1404 80 9 163.0557 54 6 163.0881 64 7 163.1477 268 31 165.0094 44 5 165.1629 126 14 167.1444 324 38 167.1795 38 4 168.0646 42 4 169.1219 194 22 169.1543 52 6 170.0932 72 8 171.1387 448 52 171.2112 42 4 175.1473 240 28 179.0239 42 4 179.1073 86 10 179.1787 196 23 181.1581 114 13 181.1705 46 5 182.0225 48 5 183.1371 294 34 183.1745 48 5 185.1553 244 28 185.1763 44 5 187.1079 44 5 188.0476 40 4 189.1639 166 19 190.0285 40 4 193.1592 382 45 194.0827 36 4 194.1611 48 5 195.1618 48 5 197.1542 418 49 199.1679 260 30 200.1752 42 4 203.1798 72 8 205.0847 188 22 205.1702 36 4 207.1732 294 34 208.179 48 5 211.1673 352 41 213.1584 44 5 214.1223 42 4 217.2526 36 4 218.2127 56 6 219.2077 60 7 221.0926 38 4 221.2252 230 27 225.1844 404 47 227.2003 48 5 228.1601 58 6 229.2653 88 10 230.1418 62 7 232.1793 56 6 236.1067 36 4 237.2088 48 5 239.2018 74 8 240.0538 50 5 242.13 48 5 243.0891 58 6 243.1933 44 5 245.2264 2538 298 246.0076 38 4 246.022 98 11 246.2295 360 42 247.2262 72 8 247.2392 244 28 256.0619 58 6 256.2389 76 8 260.0446 42 4 263.237 8480 999 264.2402 1058 124 277.2018 40 4 277.2466 102 12 278.1631 58 6 279.2322 356 41 280.1328 66 7 281.2473 5176 609 283.2482 106 12 //