ACCESSION: MSBNK-Eawag-EQ331601
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-03dj-3960000000-2340777df62fe1184a7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.48
57.0699 C4H9+ 1 57.0699 -0.12
59.0492 C3H7O+ 1 59.0491 0.99
67.0542 C5H7+ 1 67.0542 -1.14
69.0698 C5H9+ 1 69.0699 -0.68
71.0491 C4H7O+ 1 71.0491 -0.72
71.0854 C5H11+ 1 71.0855 -1.08
73.0648 C4H9O+ 1 73.0648 -0.29
74.0965 C4H12N+ 1 74.0964 0.46
79.0542 C6H7+ 1 79.0542 -0.72
81.0698 C6H9+ 1 81.0699 -0.82
83.0855 C6H11+ 1 83.0855 -0.68
85.0285 C4H5O2+ 1 85.0284 0.87
85.0648 C5H9O+ 1 85.0648 -0.37
85.1011 C6H13+ 1 85.1012 -0.9
87.0439 C4H7O2+ 1 87.0441 -1.22
89.0597 C4H9O2+ 1 89.0597 -0.63
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 -0.29
95.0854 C7H11+ 1 95.0855 -0.81
97.0648 C6H9O+ 1 97.0648 -0.43
97.1011 C7H13+ 1 97.1012 -0.48
99.044 C5H7O2+ 1 99.0441 -0.06
99.0803 C6H11O+ 1 99.0804 -0.92
101.0596 C5H9O2+ 1 101.0597 -0.65
101.0962 C6H13O+ 1 101.0961 0.78
105.0698 C8H9+ 1 105.0699 -1.11
107.0855 C8H11+ 1 107.0855 -0.53
109.0647 C7H9O+ 1 109.0648 -0.47
109.1011 C8H13+ 1 109.1012 -0.52
111.0803 C7H11O+ 1 111.0804 -1
111.1168 C8H15+ 1 111.1168 -0.42
113.0596 C6H9O2+ 1 113.0597 -0.85
113.096 C7H13O+ 1 113.0961 -0.99
115.0752 C6H11O2+ 1 115.0754 -1.1
115.1116 C7H15O+ 1 115.1117 -1.4
119.0854 C9H11+ 1 119.0855 -0.73
121.1011 C9H13+ 1 121.1012 -0.8
123.0803 C8H11O+ 1 123.0804 -0.91
123.1167 C9H15+ 1 123.1168 -1.03
125.096 C8H13O+ 1 125.0961 -0.57
125.1324 C9H17+ 1 125.1325 -0.54
127.0753 C7H11O2+ 1 127.0754 -0.28
127.1118 C8H15O+ 1 127.1117 0.38
129.0909 C7H13O2+ 1 129.091 -0.9
133.1011 C10H13+ 1 133.1012 -0.8
135.1168 C10H15+ 1 135.1168 -0.42
137.0598 C8H9O2+ 1 137.0597 0.91
137.096 C9H13O+ 1 137.0961 -0.38
137.1324 C10H17+ 1 137.1325 -0.93
139.0753 C8H11O2+ 1 139.0754 -0.62
139.1117 C9H15O+ 1 139.1117 -0.15
139.148 C10H19+ 1 139.1481 -0.7
141.091 C8H13O2+ 1 141.091 -0.33
141.1272 C9H17O+ 1 141.1274 -1.43
143.0856 C11H11+ 1 143.0855 0.23
143.1067 C8H15O2+ 1 143.1067 0.31
147.1167 C11H15+ 1 147.1168 -0.59
149.0233 C8H5O3+ 1 149.0233 0
149.1325 C11H17+ 1 149.1325 -0.18
151.1117 C10H15O+ 1 151.1117 -0.47
151.1481 C11H19+ 1 151.1481 -0.18
153.0911 C9H13O2+ 1 153.091 0.42
153.1273 C10H17O+ 1 153.1274 -0.53
153.1638 C11H21+ 1 153.1638 0.08
155.1065 C9H15O2+ 1 155.1067 -1.01
155.1431 C10H19O+ 1 155.143 0.57
157.1222 C9H17O2+ 1 157.1223 -0.55
159.1164 C12H15+ 1 159.1168 -2.37
161.0964 C11H13O+ 1 161.0961 1.98
161.1324 C12H17+ 1 161.1325 -0.35
163.1481 C12H19+ 1 163.1481 -0.41
165.1274 C11H17O+ 1 165.1274 -0.07
165.1636 C12H21+ 1 165.1638 -0.77
167.143 C11H19O+ 1 167.143 -0.49
169.086 C9H13O3+ 1 169.0859 0.71
169.1221 C10H17O2+ 1 169.1223 -1.34
171.1166 C13H15+ 1 171.1168 -1.27
171.1379 C10H19O2+ 1 171.138 -0.56
173.1317 C13H17+ 1 173.1325 -4.49
175.1116 C12H15O+ 1 175.1117 -0.64
175.1481 C13H19+ 1 175.1481 -0.04
177.1637 C13H21+ 1 177.1638 -0.27
179.1059 C11H15O2+ 1 179.1067 -4
179.143 C12H19O+ 1 179.143 -0.46
179.1794 C13H23+ 1 179.1794 -0.1
181.1585 C12H21O+ 1 181.1587 -0.95
183.1016 C10H15O3+ 1 183.1016 0.05
183.1379 C11H19O2+ 1 183.138 -0.03
183.1747 C12H23O+ 1 183.1743 2.01
185.1324 C14H17+ 1 185.1325 -0.2
185.1536 C11H21O2+ 1 185.1536 0.18
189.1637 C14H21+ 1 189.1638 -0.25
191.1068 C12H15O2+ 1 191.1067 0.75
191.1796 C14H23+ 1 191.1794 0.75
193.1224 C12H17O2+ 1 193.1223 0.74
193.1586 C13H21O+ 1 193.1587 -0.42
195.1744 C13H23O+ 1 195.1743 0.25
197.1536 C12H21O2+ 1 197.1536 -0.03
197.19 C13H25O+ 1 197.19 -0.06
199.169 C12H23O2+ 1 199.1693 -1.09
203.1066 C13H15O2+ 1 203.1067 -0.08
203.143 C14H19O+ 1 203.143 -0.25
203.1795 C15H23+ 1 203.1794 0.36
205.0857 C12H13O3+ 1 205.0859 -0.88
205.1224 C13H17O2+ 1 205.1223 0.26
205.1953 C15H25+ 1 205.1951 0.89
207.0919 C14H11N2+ 1 207.0917 1.33
207.1018 C12H15O3+ 1 207.1016 1.06
207.1744 C14H23O+ 1 207.1743 0.14
211.1691 C13H23O2+ 1 211.1693 -0.55
217.1222 C14H17O2+ 1 217.1223 -0.49
217.1588 C15H21O+ 1 217.1587 0.36
217.1954 C16H25+ 1 217.1951 1.72
219.211 C16H27+ 1 219.2107 1.15
221.1169 C13H17O3+ 1 221.1172 -1.32
221.1533 C14H21O2+ 1 221.1536 -1.39
221.1901 C15H25O+ 1 221.19 0.58
221.2264 C16H29+ 1 221.2264 0.01
223.1333 C13H19O3+ 1 223.1329 1.97
225.1849 C14H25O2+ 1 225.1849 -0.03
231.1374 C15H19O2+ 1 231.138 -2.41
235.1326 C14H19O3+ 1 235.1329 -1.07
235.1692 C15H23O2+ 1 235.1693 -0.11
235.242 C17H31+ 1 235.242 0.01
245.2264 C18H29+ 1 245.2264 0.05
246.1003 C13H14N2O3+ 1 246.0999 1.53
249.1477 C15H21O3+ 1 249.1485 -3.17
249.1847 C16H25O2+ 1 249.1849 -0.75
253.2529 C17H33O+ 1 253.2526 1.37
263.2369 C18H31O+ 1 263.2369 -0.16
281.2466 C18H33O2+ 1 281.2475 -3.12
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
55.0542 3685.3 11
57.0699 19508.7 62
59.0492 2616.6 8
67.0542 10891.5 35
69.0698 64190.3 206
71.0491 2790.3 8
71.0854 24620 79
73.0648 569.9 1
74.0965 1304.3 4
79.0542 1291.2 4
81.0698 35743.9 115
83.0855 101752.2 327
85.0285 661.4 2
85.0648 4177.6 13
85.1011 11521.9 37
87.0439 1061.6 3
89.0597 806.5 2
91.0542 1583.9 5
93.0699 5823.2 18
95.0854 41556.9 133
97.0648 11045.5 35
97.1011 148910.8 479
99.044 3251.4 10
99.0803 9696.1 31
101.0596 9454.4 30
101.0962 1436.3 4
105.0698 7659 24
107.0855 11967.6 38
109.0647 3112.9 10
109.1011 35340.3 113
111.0803 9320 29
111.1168 97322.1 313
113.0596 3580.4 11
113.096 5897 18
115.0752 11105.6 35
115.1116 918.6 2
119.0854 14318.9 46
121.1011 27545.5 88
123.0803 17541 56
123.1167 25697.6 82
125.096 12533.3 40
125.1324 51593.8 166
127.0753 4288.1 13
127.1118 3828.8 12
129.0909 13207.1 42
133.1011 28420.8 91
135.1168 24778.1 79
137.0598 4863.1 15
137.096 19399 62
137.1324 14680.9 47
139.0753 2573.6 8
139.1117 16528.7 53
139.148 18016.9 57
141.091 8242.3 26
141.1272 6425.7 20
143.0856 701.8 2
143.1067 11076.8 35
147.1167 30995 99
149.0233 39390 126
149.1325 34361.8 110
151.1117 30563.5 98
151.1481 13447.1 43
153.0911 3067.4 9
153.1273 21040.5 67
153.1638 6152.4 19
155.1065 12302.1 39
155.1431 1363.7 4
157.1222 8850.9 28
159.1164 991.1 3
161.0964 2629.6 8
161.1324 35090.9 112
163.1481 29834.9 96
165.1274 44562.3 143
165.1636 17930.9 57
167.143 23268.1 74
169.086 4338.3 13
169.1221 14891 47
171.1166 1109.1 3
171.1379 10620.1 34
173.1317 891 2
175.1116 2708.4 8
175.1481 31829.8 102
177.1637 6089.6 19
179.1059 3229.6 10
179.143 45520.5 146
179.1794 20813.2 66
181.1585 15537.1 50
183.1016 1446.6 4
183.1379 12572.1 40
183.1747 1483 4
185.1324 936.2 3
185.1536 15995.3 51
189.1637 27085.1 87
191.1068 1069.2 3
191.1796 5187.5 16
193.1224 4899.9 15
193.1586 39890.1 128
195.1744 1471.3 4
197.1536 15795.3 50
197.19 3935.8 12
199.169 9348.6 30
203.1066 1208.1 3
203.143 2943.1 9
203.1795 8581.9 27
205.0857 2437.2 7
205.1224 1165.2 3
205.1953 4310.9 13
207.0919 4286.4 13
207.1018 2621.6 8
207.1744 29286.8 94
211.1691 12300.6 39
217.1222 1343.4 4
217.1588 947.8 3
217.1954 5492.8 17
219.211 8231.8 26
221.1169 5721 18
221.1533 4129.6 13
221.1901 9519.1 30
221.2264 36078.1 116
223.1333 993.8 3
225.1849 9951.6 32
231.1374 2274.1 7
235.1326 6925.8 22
235.1692 2772 8
235.242 3089.3 9
245.2264 224793 723
246.1003 1367.9 4
249.1477 5307.9 17
249.1847 4117.6 13
253.2529 8901.4 28
263.2369 310390.5 999
281.2466 94861.7 305
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