MassBank Record: RP030401



 ?-linolenic 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: RP030401
RECORD_TITLE: ?-linolenic 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 304

CH$NAME: ?-linolenic acid CH$NAME: linolenic acid CH$NAME: (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H30O2 CH$EXACT_MASS: 278.2246 CH$SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- CH$LINK: CAS 463-40-1 CH$LINK: CHEBI 27432 CH$LINK: KEGG C06427 CH$LINK: LIPIDMAPS LMFA01030152 CH$LINK: PUBCHEM CID:5280934 CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N CH$LINK: CHEMSPIDER 4444437
AC$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 6.658 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0752 MS$FOCUSED_ION: PRECURSOR_M/Z 279.2319 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: splash10-004i-0190000000-e61ff836ff76d4d5c740 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 46.2291 50 1 60.1876 44 1 65.0389 74 2 67.2056 40 1 69.0701 50 1 74.1672 56 1 81.0694 716 23 83.0852 152 4 88.1123 74 2 95.0854 724 23 97.1013 166 5 103.0636 46 1 103.1481 76 2 105.221 38 1 109.0286 38 1 109.1009 638 20 110.1045 62 2 111.1167 150 4 111.1746 46 1 118.0514 74 2 123.1158 320 10 125.1295 90 2 129.009 44 1 131.0819 52 1 135.1159 48 1 136.004 42 1 137.0922 68 2 137.1298 140 4 140.0958 88 2 141.0323 46 1 141.1521 40 1 146.1537 66 2 147.1118 60 1 149.0464 56 1 150.0325 52 1 150.1033 42 1 151.0874 52 1 151.1115 60 1 151.1473 228 7 152.1163 42 1 156.0434 66 2 161.0254 102 3 161.1052 36 1 161.1161 88 2 161.1336 52 1 162.1353 88 2 163.1091 82 2 163.1457 40 1 165.1271 224 7 165.1623 80 2 166.051 72 2 166.0613 60 1 166.1319 44 1 167.0013 72 2 168.0533 40 1 169.0876 42 1 169.1216 116 3 173.0227 114 3 173.131 116 3 174.1375 40 1 177.1264 162 5 177.1614 108 3 179.142 206 6 180.1263 42 1 181.051 50 1 181.1206 202 6 182.1915 40 1 183.1368 198 6 184.1 50 1 184.1454 100 3 185.0922 68 2 185.1338 48 1 187.147 80 2 188.1271 38 1 188.2126 68 2 191.1429 58 1 191.1785 42 1 195.139 182 5 197.1528 90 2 198.1738 54 1 201.1644 136 4 204.9921 58 1 205.0851 102 3 205.159 170 5 206.142 62 2 209.1527 382 12 211.1563 56 1 212.0714 52 1 213.1395 40 1 219.0091 74 2 219.0223 54 1 219.0914 54 1 219.1711 54 1 219.2072 44 1 219.2451 52 1 220.1776 42 1 222.174 52 1 223.1679 366 12 224.0145 178 5 224.0264 44 1 224.0705 62 2 226.0485 72 2 226.1568 44 1 228.0907 42 1 231.1191 78 2 237.1855 158 5 238.1782 98 3 241.0643 40 1 242.0623 56 1 243.1722 52 1 243.21 750 24 244.1773 36 1 244.2137 102 3 246.066 50 1 251.2265 38 1 253.2392 72 2 256.0399 58 1 257.196 50 1 258.196 48 1 261.2196 1174 38 262.2276 176 5 263.2469 48 1 265.0017 42 1 269.1168 38 1 275.1621 580 19 275.2486 64 2 278.1615 50 1 279.2311 30432 999 281.1419 76 2 281.236 298 9 //