ACCESSION: MSBNK-Eawag-EQ331603
RECORD_TITLE: Linoleic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-015a-9600000000-770f56ddeb6a5596548f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.68
53.0387 C4H5+ 1 53.0386 2.7
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.67
57.0699 C4H9+ 1 57.0699 1.11
59.0492 C3H7O+ 1 59.0491 0.99
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 -0.24
71.0492 C4H7O+ 1 71.0491 0.26
71.0855 C5H11+ 1 71.0855 -0.38
73.0648 C4H9O+ 1 73.0648 -0.29
74.0964 C4H12N+ 1 74.0964 -1.02
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.14
83.0855 C6H11+ 1 83.0855 0.04
85.0284 C4H5O2+ 1 85.0284 -0.19
85.0648 C5H9O+ 1 85.0648 0.1
85.1011 C6H13+ 1 85.1012 -0.67
87.0442 C4H7O2+ 1 87.0441 1.31
87.0805 C5H11O+ 1 87.0804 0.44
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 -0.18
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.19
97.1012 C7H13+ 1 97.1012 -0.07
99.044 C5H7O2+ 1 99.0441 -0.16
99.0805 C6H11O+ 1 99.0804 0.59
101.0598 C5H9O2+ 1 101.0597 1.23
105.0699 C8H9+ 1 105.0699 0.22
107.0855 C8H11+ 1 107.0855 0.12
109.0648 C7H9O+ 1 109.0648 0.45
109.1012 C8H13+ 1 109.1012 0.03
111.044 C6H7O2+ 1 111.0441 -0.05
111.0804 C7H11O+ 1 111.0804 0.08
111.1168 C8H15+ 1 111.1168 -0.06
113.0598 C6H9O2+ 1 113.0597 0.92
113.0961 C7H13O+ 1 113.0961 0.16
115.0755 C6H11O2+ 1 115.0754 0.82
117.07 C9H9+ 1 117.0699 1.05
119.0855 C9H11+ 1 119.0855 0.11
121.1012 C9H13+ 1 121.1012 0.03
123.0804 C8H11O+ 1 123.0804 -0.26
123.1168 C9H15+ 1 123.1168 -0.3
125.0597 C7H9O2+ 1 125.0597 -0.45
125.0961 C8H13O+ 1 125.0961 0.47
125.1325 C9H17+ 1 125.1325 -0.06
127.0391 C6H7O3+ 1 127.039 0.63
127.0754 C7H11O2+ 1 127.0754 0.35
129.0907 C7H13O2+ 1 129.091 -2.45
131.0856 C10H11+ 1 131.0855 0.79
133.1011 C10H13+ 1 133.1012 -0.2
135.0805 C9H11O+ 1 135.0804 0.21
135.1168 C10H15+ 1 135.1168 -0.42
137.0599 C8H9O2+ 1 137.0597 1.49
137.0961 C9H13O+ 1 137.0961 -0.16
137.1325 C10H17+ 1 137.1325 0.24
139.0753 C8H11O2+ 1 139.0754 -0.33
139.1119 C9H15O+ 1 139.1117 0.85
141.0909 C8H13O2+ 1 141.091 -0.82
141.1274 C9H17O+ 1 141.1274 0.27
143.0859 C11H11+ 1 143.0855 2.54
145.1011 C11H13+ 1 145.1012 -0.18
147.1168 C11H15+ 1 147.1168 0.09
149.0234 C8H5O3+ 1 149.0233 0.53
149.0963 C10H13O+ 1 149.0961 1.2
149.1326 C11H17+ 1 149.1325 0.76
151.1118 C10H15O+ 1 151.1117 0.32
151.1483 C11H19+ 1 151.1481 1.14
153.0545 C8H9O3+ 1 153.0546 -0.92
153.1274 C10H17O+ 1 153.1274 -0.27
157.1014 C12H13+ 1 157.1012 1.36
159.1171 C12H15+ 1 159.1168 1.46
161.0962 C11H13O+ 1 161.0961 0.8
161.1325 C12H17+ 1 161.1325 -0.11
163.0753 C10H11O2+ 1 163.0754 -0.22
163.1118 C11H15O+ 1 163.1117 0.42
163.1482 C12H19+ 1 163.1481 0.26
165.0914 C10H13O2+ 1 165.091 2.14
165.1273 C11H17O+ 1 165.1274 -0.37
165.1641 C12H21+ 1 165.1638 1.71
167.1433 C11H19O+ 1 167.143 1.31
171.117 C13H15+ 1 171.1168 1.13
175.1122 C12H15O+ 1 175.1117 2.68
175.1481 C13H19+ 1 175.1481 -0.04
177.1278 C12H17O+ 1 177.1274 2.19
177.1634 C13H21+ 1 177.1638 -2.35
179.1069 C11H15O2+ 1 179.1067 1.19
179.1431 C12H19O+ 1 179.143 0.55
179.1796 C13H23+ 1 179.1794 0.69
181.1588 C12H21O+ 1 181.1587 0.82
185.1321 C14H17+ 1 185.1325 -2.09
187.1484 C14H19+ 1 187.1481 1.46
189.0913 C12H13O2+ 1 189.091 1.55
189.1279 C13H17O+ 1 189.1274 2.9
189.1639 C14H21+ 1 189.1638 0.49
193.1226 C12H17O2+ 1 193.1223 1.47
193.1587 C13H21O+ 1 193.1587 0.15
203.1798 C15H23+ 1 203.1794 2.03
219.2113 C16H27+ 1 219.2107 2.43
221.2266 C16H29+ 1 221.2264 1.1
245.2266 C18H29+ 1 245.2264 0.83
263.2375 C18H31O+ 1 263.2369 1.93
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
53.0023 810.4 3
53.0387 672.8 3
55.0178 654.9 3
55.0542 4765.9 22
57.0699 22215.1 104
59.0492 4626.1 21
65.0385 2632.8 12
67.0542 74617 350
69.0699 212413.3 999
71.0492 11173.6 52
71.0855 23470.1 110
73.0648 2356.4 11
74.0964 766.7 3
79.0542 28636.4 134
81.0699 142208.5 668
83.0491 14561.5 68
83.0855 139902.2 657
85.0284 3146.9 14
85.0648 15504.5 72
85.1011 8576 40
87.0442 991.8 4
87.0805 750.8 3
91.0542 34896.2 164
93.0699 54685.6 257
95.0855 139201.1 654
97.0648 24840.6 116
97.1012 102118.2 480
99.044 3733.2 17
99.0805 7100.4 33
101.0598 6608.9 31
105.0699 43007.3 202
107.0855 54372 255
109.0648 15416.9 72
109.1012 84000.5 395
111.044 3765.9 17
111.0804 14939.4 70
111.1168 20584.5 96
113.0598 4522.7 21
113.0961 2438.9 11
115.0755 3561.4 16
117.07 2543.3 11
119.0855 63504 298
121.1012 45189.4 212
123.0804 21503.1 101
123.1168 35774.6 168
125.0597 1338.7 6
125.0961 7649.6 35
125.1325 1377 6
127.0391 783.7 3
127.0754 3399.2 15
129.0907 1103 5
131.0856 4417 20
133.1011 59243.6 278
135.0805 2344.1 11
135.1168 26142.9 122
137.0599 3566.4 16
137.0961 19173.1 90
137.1325 12197.9 57
139.0753 1005.3 4
139.1119 3021.1 14
141.0909 1437.6 6
141.1274 1058.2 4
143.0859 831.8 3
145.1011 2919.6 13
147.1168 46813.5 220
149.0234 37547.6 176
149.0963 2465.7 11
149.1326 19631.6 92
151.1118 11817.4 55
151.1483 6147.3 28
153.0545 1231.1 5
153.1274 2984.3 14
157.1014 2998.3 14
159.1171 2463 11
161.0962 3490.5 16
161.1325 28290.5 133
163.0753 781.6 3
163.1118 2762.9 12
163.1482 9158.2 43
165.0914 2693.4 12
165.1273 6420.6 30
165.1641 4321.5 20
167.1433 2389 11
171.117 1152.9 5
175.1122 3652.6 17
175.1481 13599.2 63
177.1278 876.5 4
177.1634 946.3 4
179.1069 1511.5 7
179.1431 3253.4 15
179.1796 2935.2 13
181.1588 1205.3 5
185.1321 821.9 3
187.1484 965.2 4
189.0913 1042.8 4
189.1279 626.5 2
189.1639 7986.7 37
193.1226 3247.8 15
193.1587 1497 7
203.1798 2813.6 13
219.2113 3564.6 16
221.2266 3620 17
245.2266 11160.8 52
263.2375 3453.8 16
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