ACCESSION: MSBNK-Eawag-EQ331604
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0159-9400000000-8e7d06bf03376e9d8239
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.24
53.0387 C4H5+ 1 53.0386 1.95
55.0543 C4H7+ 1 55.0542 1.51
57.0336 C3H5O+ 1 57.0335 1.73
57.0699 C4H9+ 1 57.0699 1.28
59.0492 C3H7O+ 1 59.0491 0.99
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.2
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.16
71.0855 C5H11+ 1 71.0855 -0.24
73.0648 C4H9O+ 1 73.0648 -0.02
74.0964 C4H12N+ 1 74.0964 -0.75
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.29
83.0492 C5H7O+ 1 83.0491 0.23
83.0855 C6H11+ 1 83.0855 0.16
85.0285 C4H5O2+ 1 85.0284 0.52
85.0648 C5H9O+ 1 85.0648 0.1
85.1011 C6H13+ 1 85.1012 -1.37
87.0439 C4H7O2+ 1 87.0441 -1.68
87.0805 C5H11O+ 1 87.0804 0.33
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.14
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.14
96.0889 C2H12N2O2+ 1 96.0893 -3.94
97.0648 C6H9O+ 1 97.0648 0.3
97.1012 C7H13+ 1 97.1012 0.24
99.0441 C5H7O2+ 1 99.0441 0.34
99.0805 C6H11O+ 1 99.0804 0.29
101.0598 C5H9O2+ 1 101.0597 0.53
103.0544 C8H7+ 1 103.0542 1.88
105.0699 C8H9+ 1 105.0699 0.22
107.0856 C8H11+ 1 107.0855 0.31
109.0648 C7H9O+ 1 109.0648 -0.01
109.1012 C8H13+ 1 109.1012 0.3
111.044 C6H7O2+ 1 111.0441 -0.14
111.0804 C7H11O+ 1 111.0804 -0.37
111.1168 C8H15+ 1 111.1168 0.12
113.0963 C7H13O+ 1 113.0961 1.58
115.0543 C9H7+ 1 115.0542 0.29
117.0698 C9H9+ 1 117.0699 -0.48
118.0778 C9H10+ 1 118.0777 1
119.0855 C9H11+ 1 119.0855 0.2
121.0284 C7H5O2+ 1 121.0284 -0.38
121.0649 C8H9O+ 1 121.0648 0.48
121.1012 C9H13+ 1 121.1012 -0.14
123.0804 C8H11O+ 1 123.0804 -0.09
123.1168 C9H15+ 1 123.1168 -0.22
125.0598 C7H9O2+ 1 125.0597 0.75
125.096 C8H13O+ 1 125.0961 -0.57
128.0622 C10H8+ 1 128.0621 0.77
129.07 C10H9+ 1 129.0699 1.03
131.0005 C7HNO2+ 1 131.0002 2.67
131.0858 C10H11+ 1 131.0855 1.93
133.1012 C10H13+ 1 133.1012 0.02
135.0804 C9H11O+ 1 135.0804 -0.6
135.1168 C10H15+ 1 135.1168 0.02
137.0598 C8H9O2+ 1 137.0597 0.69
137.0961 C9H13O+ 1 137.0961 -0.16
137.1325 C10H17+ 1 137.1325 0.24
139.0755 C8H11O2+ 1 139.0754 1.18
139.112 C9H15O+ 1 139.1117 2.15
142.078 C11H10+ 1 142.0777 2.24
143.0859 C11H11+ 1 143.0855 2.54
145.1013 C11H13+ 1 145.1012 1.06
147.0806 C10H11O+ 1 147.0804 0.81
147.1169 C11H15+ 1 147.1168 0.43
149.0234 C8H5O3+ 1 149.0233 0.74
149.1325 C11H17+ 1 149.1325 0.36
157.1014 C12H13+ 1 157.1012 1.42
159.117 C12H15+ 1 159.1168 1.21
161.0961 C11H13O+ 1 161.0961 0.18
161.1326 C12H17+ 1 161.1325 0.95
163.112 C11H15O+ 1 163.1117 1.71
163.1481 C12H19+ 1 163.1481 -0.29
165.1278 C11H17O+ 1 165.1274 2.29
175.1116 C12H15O+ 1 175.1117 -0.69
175.1484 C13H19+ 1 175.1481 1.62
193.1226 C12H17O2+ 1 193.1223 1.52
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
53.0023 1024.5 5
53.0387 2732.8 14
55.0543 10178.6 53
57.0336 1279.8 6
57.0699 21938.9 115
59.0492 5371.1 28
65.0386 6691.4 35
67.0542 113894.4 600
69.0699 189525.7 999
71.0491 10203.2 53
71.0855 12976.3 68
73.0648 3313.2 17
74.0964 1156 6
77.0385 1079.1 5
79.0542 48538.7 255
81.0699 157888.1 832
83.0492 14303.3 75
83.0855 84450.1 445
85.0285 789.4 4
85.0648 12348.3 65
85.1011 2153.2 11
87.0439 732.4 3
87.0805 813.4 4
91.0542 55211.9 291
93.0699 69818.5 368
95.0492 11101 58
95.0855 134036 706
96.0889 797.8 4
97.0648 20328.7 107
97.1012 42757.1 225
99.0441 2284.7 12
99.0805 4565.9 24
101.0598 2692.7 14
103.0544 1098.4 5
105.0699 61917.9 326
107.0856 49871.3 262
109.0648 13140.7 69
109.1012 54238.7 285
111.044 3243.5 17
111.0804 7368.9 38
111.1168 4506.9 23
113.0963 594 3
115.0543 600.5 3
117.0698 4303.2 22
118.0778 666.1 3
119.0855 52391.9 276
121.0284 6835.4 36
121.0649 3171.5 16
121.1012 27348.2 144
123.0804 15959.3 84
123.1168 15594.1 82
125.0598 917.9 4
125.096 3166.9 16
128.0622 1110 5
129.07 1039.8 5
131.0005 706 3
131.0858 4266.8 22
133.1012 32224.6 169
135.0804 2881.4 15
135.1168 12761.6 67
137.0598 2671.1 14
137.0961 5617.7 29
137.1325 3887.6 20
139.0755 759.9 4
139.112 750.5 3
142.078 907.7 4
143.0859 2548.1 13
145.1013 3555.6 18
147.0806 2790.3 14
147.1169 17150.8 90
149.0234 31294.5 164
149.1325 5507.7 29
157.1014 1025.8 5
159.117 980.4 5
161.0961 1421.5 7
161.1326 8948.9 47
163.112 593 3
163.1481 1428.1 7
165.1278 987.4 5
175.1116 882.7 4
175.1484 3603.5 18
193.1226 1382.1 7
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