MassBank Record: RP029502



 Linoleic acid; 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: RP029502
RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.958 min AC$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$SPLASH: splash10-000t-9840000000-96a843bd422057a68fe1 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 71.0361 50 24 71.085 518 256 73.0068 42 20 83.0849 2014 999 85.0644 126 62 89.0601 86 42 93.0689 200 99 95.0848 586 290 97.0647 182 90 97.1005 1082 536 99.0795 50 24 100.0181 36 17 100.0276 66 32 105.0709 46 22 107.0858 210 104 111.0809 48 23 111.117 302 149 119.0856 66 32 123.0809 110 54 123.1164 42 20 133.1005 208 103 135.0813 38 18 135.1168 60 29 143.1072 56 27 147.1168 176 87 148.1204 64 31 149.0231 346 171 149.1316 326 161 151.0868 68 33 151.1108 222 110 153.165 40 19 161.1311 378 187 162.1356 96 47 163.1468 152 75 165.1275 102 50 167.1423 102 50 168.1521 48 23 175.1471 496 246 177.1645 56 27 179.178 118 58 181.1563 134 66 189.1656 258 127 190.1657 56 27 191.1401 46 22 193.0638 38 18 193.1588 142 70 203.1782 110 54 205.193 44 21 207.1759 64 31 208.1808 94 46 209.1543 38 18 217.1967 46 22 219.21 198 98 221.1896 130 64 221.2268 176 87 243.2119 42 20 245.2259 1032 511 246.236 74 36 262.2248 48 23 263.2378 414 205 264.2341 46 22 265.2522 86 42 279.0889 44 21 283.2288 44 21 //