ACCESSION: MSBNK-Eawag-EQ331606
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3316

CH$NAME: Linoleic acid
CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.24023
CH$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$LINK: KEGG C01595
CH$LINK: LIPIDMAPS LMFA01030120
CH$LINK: PUBCHEM CID:5280450
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: CHEMSPIDER 4444105
CH$LINK: COMPTOX DTXSID2025505

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.274
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2475
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014l-9100000000-91836022b4397ea67489
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.06
  53.0387 C4H5+ 1 53.0386 1.57
  53.9975 C2NO+ 1 53.9974 0.93
  55.018 C3H3O+ 1 55.0178 2.34
  55.0543 C4H7+ 1 55.0542 1.33
  57.0336 C3H5O+ 1 57.0335 1.91
  57.0699 C4H9+ 1 57.0699 0.76
  59.0492 C3H7O+ 1 59.0491 0.49
  65.0386 C5H5+ 1 65.0386 0.05
  67.0542 C5H7+ 1 67.0542 0.05
  69.0699 C5H9+ 1 69.0699 -0.24
  71.0491 C4H7O+ 1 71.0491 -0.02
  71.0856 C5H11+ 1 71.0855 0.61
  73.0648 C4H9O+ 1 73.0648 0.26
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 -0.08
  83.0491 C5H7O+ 1 83.0491 -0.02
  83.0855 C6H11+ 1 83.0855 0.04
  85.0284 C4H5O2+ 1 85.0284 -0.54
  85.0648 C5H9O+ 1 85.0648 -0.49
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0334 C6H5O+ 1 93.0335 -1.2
  93.0699 C7H9+ 1 93.0699 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.22
  95.0855 C7H11+ 1 95.0855 -0.07
  97.0648 C6H9O+ 1 97.0648 0.19
  97.1012 C7H13+ 1 97.1012 0.44
  99.0805 C6H11O+ 1 99.0804 0.39
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 0.22
  107.0856 C8H11+ 1 107.0855 0.59
  109.0647 C7H9O+ 1 109.0648 -1.2
  109.1012 C8H13+ 1 109.1012 -0.15
  111.0441 C6H7O2+ 1 111.0441 0.13
  111.0803 C7H11O+ 1 111.0804 -0.82
  115.0542 C9H7+ 1 115.0542 0.12
  117.0698 C9H9+ 1 117.0699 -0.31
  119.0855 C9H11+ 1 119.0855 -0.22
  121.0285 C7H5O2+ 1 121.0284 0.94
  121.0396 C6H5N2O+ 1 121.0396 0.01
  121.0648 C8H9O+ 1 121.0648 0.15
  121.1011 C9H13+ 1 121.1012 -0.47
  123.0435 C7H7O2+ 1 123.0441 -4.92
  123.0806 C8H11O+ 1 123.0804 0.88
  128.0621 C10H8+ 1 128.0621 0.3
  129.0697 C10H9+ 1 129.0699 -0.98
  131.0857 C10H11+ 1 131.0855 1.17
  133.1012 C10H13+ 1 133.1012 0.55
  137.096 C9H13O+ 1 137.0961 -0.3
  141.0698 C11H9+ 1 141.0699 -0.33
  142.078 C11H10+ 1 142.0777 1.89
  143.0858 C11H11+ 1 143.0855 1.77
  145.0648 C10H9O+ 1 145.0648 0.06
  145.1012 C11H13+ 1 145.1012 0.3
  147.1166 C11H15+ 1 147.1168 -1.54
  149.0233 C8H5O3+ 1 149.0233 0
  156.0937 C12H12+ 1 156.0934 2.42
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  53.0023 5009.1 39
  53.0387 7212 56
  53.9975 519.8 4
  55.018 2574 20
  55.0543 36470.4 287
  57.0336 1147.1 9
  57.0699 11114.3 87
  59.0492 4495.7 35
  65.0386 34425.2 271
  67.0542 126886.7 999
  69.0699 70611.8 555
  71.0491 7381.1 58
  71.0856 863.3 6
  73.0648 1152.5 9
  77.0386 4171.5 32
  79.0542 72151.6 568
  81.0699 102237.7 804
  83.0491 8387.3 66
  83.0855 14351.3 112
  85.0284 1107.2 8
  85.0648 5101.9 40
  91.0542 78424.5 617
  93.0334 3529.3 27
  93.0699 40555.4 319
  95.0491 22629.7 178
  95.0855 51372 404
  97.0648 7530.7 59
  97.1012 1173.9 9
  99.0805 755.9 5
  103.0542 4364.2 34
  105.0448 7878.1 62
  105.0699 43895.9 345
  107.0856 13174.8 103
  109.0647 6486.8 51
  109.1012 8022.4 63
  111.0441 4407.9 34
  111.0803 618.9 4
  115.0542 3449.5 27
  117.0698 4900.2 38
  119.0855 13723.5 108
  121.0285 5703 44
  121.0396 5638.8 44
  121.0648 691.9 5
  121.1011 2926.4 23
  123.0435 709.5 5
  123.0806 4933.8 38
  128.0621 2686 21
  129.0697 2205.3 17
  131.0857 5024.6 39
  133.1012 5282.2 41
  137.096 815.6 6
  141.0698 1211.5 9
  142.078 739.6 5
  143.0858 775.2 6
  145.0648 899.4 7
  145.1012 588 4
  147.1166 642.2 5
  149.0233 6283.4 49
  156.0937 663.5 5
//