ACCESSION: MSBNK-Eawag-EQ331602
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-000t-6910000000-b12a8635b08a2205a4ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 0.66
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.58
71.0855 C5H11+ 1 71.0855 -0.1
73.0647 C4H9O+ 1 73.0648 -0.7
74.0965 C4H12N+ 1 74.0964 0.87
79.0542 C6H7+ 1 79.0542 -0.97
81.0699 C6H9+ 1 81.0699 -0.21
83.0492 C5H7O+ 1 83.0491 0.23
83.0855 C6H11+ 1 83.0855 -0.08
85.0284 C4H5O2+ 1 85.0284 -0.3
85.0648 C5H9O+ 1 85.0648 0.34
85.1012 C6H13+ 1 85.1012 0.15
87.0441 C4H7O2+ 1 87.0441 0.74
87.0805 C5H11O+ 1 87.0804 0.33
89.0597 C4H9O2+ 1 89.0597 0.38
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.5
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 -0.01
97.1012 C7H13+ 1 97.1012 0.03
99.044 C5H7O2+ 1 99.0441 -0.26
99.0805 C6H11O+ 1 99.0804 0.49
101.0598 C5H9O2+ 1 101.0597 0.53
101.0962 C6H13O+ 1 101.0961 0.78
105.0699 C8H9+ 1 105.0699 0.13
107.0855 C8H11+ 1 107.0855 0.22
109.0648 C7H9O+ 1 109.0648 0.45
109.1012 C8H13+ 1 109.1012 0.12
111.0805 C7H11O+ 1 111.0804 0.44
111.1168 C8H15+ 1 111.1168 -0.06
113.0597 C6H9O2+ 1 113.0597 0.39
113.0961 C7H13O+ 1 113.0961 -0.1
115.0754 C6H11O2+ 1 115.0754 0.21
115.1117 C7H15O+ 1 115.1117 -0.71
117.0697 C9H9+ 1 117.0699 -1.34
119.0855 C9H11+ 1 119.0855 -0.06
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 -0.09
123.1168 C9H15+ 1 123.1168 -0.3
125.0597 C7H9O2+ 1 125.0597 -0.29
125.0961 C8H13O+ 1 125.0961 -0.33
125.1325 C9H17+ 1 125.1325 -0.06
127.0751 C7H11O2+ 1 127.0754 -2.01
127.1118 C8H15O+ 1 127.1117 0.3
129.0912 C7H13O2+ 1 129.091 1.35
131.0856 C10H11+ 1 131.0855 0.94
133.1012 C10H13+ 1 133.1012 0.02
135.1168 C10H15+ 1 135.1168 -0.2
137.0598 C8H9O2+ 1 137.0597 0.47
137.0961 C9H13O+ 1 137.0961 0.28
137.1324 C10H17+ 1 137.1325 -0.34
139.0754 C8H11O2+ 1 139.0754 0.32
139.1117 C9H15O+ 1 139.1117 -0.15
139.1481 C10H19+ 1 139.1481 -0.55
141.0547 C7H9O3+ 1 141.0546 0.42
141.0911 C8H13O2+ 1 141.091 0.95
141.1272 C9H17O+ 1 141.1274 -1.43
143.1068 C8H15O2+ 1 143.1067 0.87
145.1012 C11H13+ 1 145.1012 0.02
147.0803 C10H11O+ 1 147.0804 -0.89
147.1169 C11H15+ 1 147.1168 0.29
149.0234 C8H5O3+ 1 149.0233 0.27
149.1326 C11H17+ 1 149.1325 0.76
151.1118 C10H15O+ 1 151.1117 0.32
151.1481 C11H19+ 1 151.1481 -0.05
153.0548 C8H9O3+ 1 153.0546 0.85
153.0909 C9H13O2+ 1 153.091 -0.89
153.1274 C10H17O+ 1 153.1274 0.12
155.1067 C9H15O2+ 1 155.1067 0.09
155.143 C10H19O+ 1 155.143 -0.27
157.101 C12H13+ 1 157.1012 -0.81
157.1225 C9H17O2+ 1 157.1223 1.17
159.1166 C12H15+ 1 159.1168 -1.3
161.0959 C11H13O+ 1 161.0961 -1.06
161.1325 C12H17+ 1 161.1325 0.02
163.1481 C12H19+ 1 163.1481 -0.1
165.0908 C10H13O2+ 1 165.091 -1.43
165.1275 C11H17O+ 1 165.1274 0.47
165.1638 C12H21+ 1 165.1638 0.32
167.0705 C9H11O3+ 1 167.0703 1.31
167.143 C11H19O+ 1 167.143 0.05
169.0862 C9H13O3+ 1 169.0859 1.42
169.1225 C10H17O2+ 1 169.1223 1.38
171.1164 C13H15+ 1 171.1168 -2.38
171.1376 C10H19O2+ 1 171.138 -2.26
173.1319 C13H17+ 1 173.1325 -3.1
175.1118 C12H15O+ 1 175.1117 0.33
175.1481 C13H19+ 1 175.1481 -0.04
177.0909 C11H13O2+ 1 177.091 -0.71
177.1276 C12H17O+ 1 177.1274 1.4
177.1637 C13H21+ 1 177.1638 -0.21
179.1063 C11H15O2+ 1 179.1067 -1.77
179.143 C12H19O+ 1 179.143 -0.12
179.1794 C13H23+ 1 179.1794 -0.15
181.1588 C12H21O+ 1 181.1587 0.6
183.1383 C11H19O2+ 1 183.138 1.88
183.1746 C12H23O+ 1 183.1743 1.41
187.112 C13H15O+ 1 187.1117 1.49
187.1489 C14H19+ 1 187.1481 3.97
189.0906 C12H13O2+ 1 189.091 -2.31
189.1277 C13H17O+ 1 189.1274 1.68
189.1638 C14H21+ 1 189.1638 0.02
191.1067 C12H15O2+ 1 191.1067 0.02
191.1797 C14H23+ 1 191.1794 1.64
193.1224 C12H17O2+ 1 193.1223 0.49
193.1587 C13H21O+ 1 193.1587 -0.11
195.1011 C11H15O3+ 1 195.1016 -2.52
195.175 C13H23O+ 1 195.1743 3.58
203.1063 C13H15O2+ 1 203.1067 -1.7
203.1428 C14H19O+ 1 203.143 -1.24
203.1796 C15H23+ 1 203.1794 0.6
205.1232 C13H17O2+ 1 205.1223 4.5
205.1953 C15H25+ 1 205.1951 0.89
207.1018 C12H15O3+ 1 207.1016 1.06
207.1743 C14H23O+ 1 207.1743 -0.06
217.1225 C14H17O2+ 1 217.1223 0.71
217.158 C15H21O+ 1 217.1587 -3
217.1952 C16H25+ 1 217.1951 0.47
219.2109 C16H27+ 1 219.2107 0.7
221.1167 C13H17O3+ 1 221.1172 -2.45
221.1536 C14H21O2+ 1 221.1536 0.06
221.1903 C15H25O+ 1 221.19 1.48
221.2265 C16H29+ 1 221.2264 0.42
223.1321 C13H19O3+ 1 223.1329 -3.23
231.1381 C15H19O2+ 1 231.138 0.84
235.1323 C14H19O3+ 1 235.1329 -2.34
235.1692 C15H23O2+ 1 235.1693 -0.07
245.2265 C18H29+ 1 245.2264 0.58
246.1 C13H14N2O3+ 1 246.0999 0.43
249.1854 C16H25O2+ 1 249.1849 2.1
253.253 C17H33O+ 1 253.2526 1.53
263.1643 C16H23O3+ 1 263.1642 0.49
263.2371 C18H31O+ 1 263.2369 0.41
281.2469 C18H33O2+ 1 281.2475 -2.02
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
55.0542 3266 22
57.0699 26822 182
59.0492 4017.4 27
67.0542 28717.1 195
69.0699 140006.8 953
71.0491 7108.7 48
71.0855 30172.6 205
73.0647 2328.6 15
74.0965 1380.7 9
79.0542 8348.3 56
81.0699 81467.3 554
83.0492 8730.6 59
83.0855 145585.8 991
85.0284 1163.1 7
85.0648 9102.3 61
85.1012 14423.7 98
87.0441 1165.7 7
87.0805 572.2 3
89.0597 1328.4 9
91.0542 12108.7 82
93.0698 29717.8 202
95.0855 89863.8 611
97.0648 24155.2 164
97.1012 146738.3 999
99.044 4150.3 28
99.0805 10873.3 74
101.0598 8190 55
101.0962 608 4
105.0699 22646.4 154
107.0855 34413.4 234
109.0648 9605.2 65
109.1012 70580.3 480
111.0805 14917.8 101
111.1168 70917.5 482
113.0597 3814 25
113.0961 5226.3 35
115.0754 9445.5 64
115.1117 990.9 6
117.0697 1373.8 9
119.0855 38083.2 259
121.1012 45512.1 309
123.0804 22871.2 155
123.1168 49763.1 338
125.0597 2464.3 16
125.0961 13413 91
125.1325 17901.6 121
127.0751 5998.2 40
127.1118 3851.7 26
129.0912 6713.3 45
131.0856 1360.4 9
133.1012 61195.8 416
135.1168 42635.5 290
137.0598 3575.7 24
137.0961 23799.1 162
137.1324 19545.4 133
139.0754 1397.5 9
139.1117 15098.7 102
139.1481 4286 29
141.0547 979.2 6
141.0911 5529.7 37
141.1272 2868.2 19
143.1068 2728.4 18
145.1012 1412.2 9
147.0803 3010.2 20
147.1169 55799.1 379
149.0234 45139.3 307
149.1326 36792 250
151.1118 32186.7 219
151.1481 11927 81
153.0548 1191.7 8
153.0909 1276.8 8
153.1274 12532.7 85
155.1067 6766.6 46
155.143 1044.7 7
157.101 1101.4 7
157.1225 1368.4 9
159.1166 3544.9 24
161.0959 3148.9 21
161.1325 47806.2 325
163.1481 29949.5 203
165.0908 3500.2 23
165.1275 27769.4 189
165.1638 11573.2 78
167.0705 863.8 5
167.143 9717.1 66
169.0862 1420.2 9
169.1225 3339.9 22
171.1164 764.5 5
171.1376 899.2 6
173.1319 792 5
175.1118 4604 31
175.1481 39466.9 268
177.0909 912.8 6
177.1276 2728 18
177.1637 7326.8 49
179.1063 4764.4 32
179.143 21038.7 143
179.1794 13684.5 93
181.1588 8620.6 58
183.1383 1172.4 7
183.1746 768.5 5
187.112 986 6
187.1489 764.9 5
189.0906 2237.7 15
189.1277 2369.2 16
189.1638 31141.8 212
191.1067 955 6
191.1797 2932.8 19
193.1224 7746.2 52
193.1587 16231.1 110
195.1011 747.6 5
195.175 744 5
203.1063 1360.5 9
203.1428 1152.6 7
203.1796 9560.7 65
205.1232 1254.9 8
205.1953 5395.4 36
207.1018 2866.5 19
207.1743 9268.7 63
217.1225 1161.9 7
217.158 893.8 6
217.1952 3348.4 22
219.2109 10586.9 72
221.1167 3097.2 21
221.1536 2455.4 16
221.1903 3341.1 22
221.2265 21052.9 143
223.1321 939.9 6
231.1381 996.7 6
235.1323 2933.3 19
235.1692 873.9 5
245.2265 103880.1 707
246.1 1044.2 7
249.1854 717.8 4
253.253 4337.6 29
263.1643 2863.6 19
263.2371 47395.5 322
281.2469 2631.1 17
//
