ACCESSION: MSBNK-Eawag-EQ331605
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0159-9200000000-d23bb8f6f68d036e6746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  53.0387 C4H5+ 1 53.0386 2.52
  55.0543 C4H7+ 1 55.0542 1.33
  57.0336 C3H5O+ 1 57.0335 1.56
  57.0699 C4H9+ 1 57.0699 0.93
  59.0492 C3H7O+ 1 59.0491 0.99
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.2
  69.0699 C5H9+ 1 69.0699 -0.1
  71.0491 C4H7O+ 1 71.0491 -0.3
  71.0855 C5H11+ 1 71.0855 -0.8
  73.0648 C4H9O+ 1 73.0648 -0.02
  74.0964 C4H12N+ 1 74.0964 -0.21
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 0.04
  83.0491 C5H7O+ 1 83.0491 -0.02
  83.0855 C6H11+ 1 83.0855 0.04
  85.0284 C4H5O2+ 1 85.0284 -0.19
  85.0648 C5H9O+ 1 85.0648 0.45
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0335 C6H5O+ 1 93.0335 0.42
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0491 C6H7O+ 1 95.0491 0.09
  95.0855 C7H11+ 1 95.0855 -0.07
  97.0648 C6H9O+ 1 97.0648 0.19
  97.1012 C7H13+ 1 97.1012 -0.28
  99.0441 C5H7O2+ 1 99.0441 0.34
  99.0805 C6H11O+ 1 99.0804 0.49
  101.0601 C5H9O2+ 1 101.0597 3.9
  103.0543 C8H7+ 1 103.0542 0.71
  105.0449 C6H5N2+ 1 105.0447 1.57
  105.0699 C8H9+ 1 105.0699 0.22
  107.0855 C8H11+ 1 107.0855 0.03
  109.0648 C7H9O+ 1 109.0648 -0.2
  109.1012 C8H13+ 1 109.1012 0.03
  111.0441 C6H7O2+ 1 111.0441 0.22
  111.0803 C7H11O+ 1 111.0804 -1.18
  115.0547 C9H7+ 1 115.0542 4.55
  117.0698 C9H9+ 1 117.0699 -0.74
  119.0855 C9H11+ 1 119.0855 0.03
  121.0283 C7H5O2+ 1 121.0284 -0.71
  121.0398 C6H5N2O+ 1 121.0396 1
  121.0649 C8H9O+ 1 121.0648 0.98
  121.1012 C9H13+ 1 121.1012 0.03
  123.044 C7H7O2+ 1 123.0441 -0.05
  123.0804 C8H11O+ 1 123.0804 -0.66
  123.1168 C9H15+ 1 123.1168 -0.54
  127.0386 C6H7O3+ 1 127.039 -2.76
  129.07 C10H9+ 1 129.0699 0.57
  131.0855 C10H11+ 1 131.0855 0.1
  133.1012 C10H13+ 1 133.1012 0.1
  135.1168 C10H15+ 1 135.1168 -0.13
  137.0596 C8H9O2+ 1 137.0597 -0.77
  137.096 C9H13O+ 1 137.0961 -0.3
  142.0781 C11H10+ 1 142.0777 2.8
  143.0857 C11H11+ 1 143.0855 1.14
  145.0649 C10H9O+ 1 145.0648 0.89
  145.1011 C11H13+ 1 145.1012 -0.53
  147.044 C9H7O2+ 1 147.0441 -0.31
  147.1169 C11H15+ 1 147.1168 0.7
  149.0234 C8H5O3+ 1 149.0233 0.74
  155.0855 C12H11+ 1 155.0855 -0.17
  156.0934 C12H12+ 1 156.0934 0.63
  157.1012 C12H13+ 1 157.1012 0.27
  159.1173 C12H15+ 1 159.1168 2.91
  161.096 C11H13O+ 1 161.0961 -0.51
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  53.0023 3451.3 25
  53.0387 3947.4 28
  55.0543 26110.4 190
  57.0336 1220.7 8
  57.0699 14856.3 108
  59.0492 5370.8 39
  65.0386 18235.9 132
  67.0542 127477.4 929
  69.0699 120184.2 876
  71.0491 8816.4 64
  71.0855 3823 27
  73.0648 2550.9 18
  74.0964 577.3 4
  77.0385 1350 9
  79.0542 67789 494
  81.0699 137052.3 999
  83.0491 12152.7 88
  83.0855 39707.5 289
  85.0284 791.9 5
  85.0648 9603.9 70
  91.0542 75563.3 550
  93.0335 3408.8 24
  93.0699 54901 400
  95.0491 16086.7 117
  95.0855 91555.9 667
  97.0648 11090.1 80
  97.1012 9466.1 69
  99.0441 781.7 5
  99.0805 2758.6 20
  101.0601 586.1 4
  103.0543 3118.4 22
  105.0449 5246.5 38
  105.0699 56340 410
  107.0855 26404.6 192
  109.0648 7425.2 54
  109.1012 23632.1 172
  111.0441 2540.1 18
  111.0803 3380.1 24
  115.0547 1744.2 12
  117.0698 6516 47
  119.0855 27610 201
  121.0283 11999.6 87
  121.0398 5204.3 37
  121.0649 1143.7 8
  121.1012 8843.4 64
  123.044 891.7 6
  123.0804 9634.2 70
  123.1168 4374.4 31
  127.0386 596.8 4
  129.07 1071.8 7
  131.0855 5525.4 40
  133.1012 14169.9 103
  135.1168 2611 19
  137.0596 699.2 5
  137.096 2043.7 14
  142.0781 2615.1 19
  143.0857 1049.6 7
  145.0649 905.1 6
  145.1011 1109.2 8
  147.044 734.7 5
  147.1169 4348.3 31
  149.0234 15060.6 109
  155.0855 850.4 6
  156.0934 894.9 6
  157.1012 775.9 5
  159.1173 719.6 5
  161.096 584.5 4
//