ACCESSION: MSBNK-Eawag-EQ371106
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3711
CH$NAME: Imazaquin
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17N3O3
CH$EXACT_MASS: 311.12699
CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
CH$IUPAC: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
CH$LINK: CAS
81335-37-7
CH$LINK: CHEBI
5869
CH$LINK: KEGG
C05076
CH$LINK: PUBCHEM
CID:54739
CH$LINK: INCHIKEY
CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
49446
CH$LINK: COMPTOX
DTXSID3024152
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1336
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0f7k-2900000000-c0c9c20592743be76443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 -0.12
53.9975 C2NO+ 1 53.9974 0.74
54.01 C3H2O+ 1 54.01 0.26
55.0178 C3H3O+ 1 55.0178 -0.38
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.07
65.0385 C5H5+ 1 65.0386 -1.33
67.0542 C5H7+ 1 67.0542 -0.4
67.9893 C3O2+ 1 67.9893 0.73
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 -0.22
71.073 C4H9N+ 1 71.073 -0.01
72.0444 C3H6NO+ 1 72.0444 0.55
75.0227 C6H3+ 1 75.0229 -3.55
77.0385 C6H5+ 1 77.0386 -1.12
78.0086 C3N3+ 1 78.0087 -0.56
84.0808 C5H10N+ 1 84.0808 0.05
86.0964 C5H12N+ 1 86.0964 0.05
89.0385 C7H5+ 1 89.0386 -0.75
91.0416 C6H5N+ 1 91.0417 -0.12
91.0543 C7H7+ 1 91.0542 0.48
95.0492 C6H7O+ 1 95.0491 0.62
101.0384 C8H5+ 1 101.0386 -2.14
103.0417 C7H5N+ 1 103.0417 0.09
104.0495 C7H6N+ 1 104.0495 0.33
105.0334 C7H5O+ 1 105.0335 -1.06
105.0449 C6H5N2+ 1 105.0447 1.38
105.0574 C7H7N+ 1 105.0573 1.23
115.0417 C8H5N+ 1 115.0417 0.69
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.21
119.0492 C8H7O+ 1 119.0491 0.58
126.0338 C9H4N+ 1 126.0338 -0.28
127.0417 C9H5N+ 1 127.0417 0.07
128.0495 C9H6N+ 1 128.0495 0.35
129.0447 C8H5N2+ 1 129.0447 0.04
129.0573 C9H7N+ 1 129.0573 -0.08
130.0288 C8H4NO+ 1 130.0287 0.54
130.0526 C8H6N2+ 1 130.0525 0.7
130.0652 C9H8N+ 1 130.0651 0.42
133.0525 C8H7NO+ 1 133.0522 2.22
134.06 C8H8NO+ 1 134.06 -0.38
140.0495 C10H6N+ 1 140.0495 0.46
141.0453 C9H5N2+ 1 141.0447 3.73
142.0528 C9H6N2+ 1 142.0525 1.48
142.0652 C10H8N+ 1 142.0651 0.73
143.0367 C9H5NO+ 1 143.0366 0.73
143.0605 C9H7N2+ 1 143.0604 0.67
144.0445 C9H6NO+ 1 144.0444 0.97
145.0522 C9H7NO+ 1 145.0522 0.24
145.065 C10H9O+ 1 145.0648 1.09
146.0601 C9H8NO+ 1 146.06 0.48
152.0497 C11H6N+ 1 152.0495 1.21
152.062 C12H8+ 1 152.0621 -0.6
153.0448 C10H5N2+ 1 153.0447 0.49
154.0402 C9H4N3+ 1 154.04 1.34
154.0526 C10H6N2+ 1 154.0525 0.39
154.0652 C11H8N+ 1 154.0651 0.29
155.0604 C10H7N2+ 1 155.0604 0.23
156.0444 C10H6NO+ 1 156.0444 0
156.0809 C11H10N+ 1 156.0808 0.67
157.0762 C10H9N2+ 1 157.076 1.12
158.0475 C9H6N2O+ 1 158.0475 0.48
158.0602 C10H8NO+ 1 158.06 0.88
159.0316 C9H5NO2+ 1 159.0315 0.57
160.0758 C10H10NO+ 1 160.0757 0.87
161.0472 C9H7NO2+ 1 161.0471 0.19
161.0706 C9H9N2O+ 1 161.0709 -2.11
162.0553 C9H8NO2+ 1 162.055 1.82
166.0656 C12H8N+ 1 166.0651 2.56
167.0729 C12H9N+ 1 167.073 0
168.0683 C11H8N2+ 1 168.0682 0.78
169.0399 C10H5N2O+ 1 169.0396 1.78
169.076 C11H9N2+ 1 169.076 -0.15
170.0601 C11H8NO+ 1 170.06 0.53
171.0553 C10H7N2O+ 1 171.0553 0.3
174.0551 C10H8NO2+ 1 174.055 0.72
178.0651 C13H8N+ 1 178.0651 0.08
179.0606 C12H7N2+ 1 179.0604 1.31
179.0727 C13H9N+ 1 179.073 -1.34
180.0559 C11H6N3+ 1 180.0556 1.54
180.0809 C13H10N+ 1 180.0808 0.52
181.0397 C11H5N2O+ 1 181.0396 0.39
181.0509 C10H5N4+ 1 181.0509 0.21
182.0715 C11H8N3+ 1 182.0713 1.46
182.0838 C12H10N2+ 1 182.0838 -0.05
183.0554 C11H7N2O+ 1 183.0553 0.55
185.071 C11H9N2O+ 1 185.0709 0.17
186.0553 C11H8NO2+ 1 186.055 1.69
192.0683 C13H8N2+ 1 192.0682 0.63
194.0965 C14H12N+ 1 194.0964 0.54
195.0797 C12H9N3+ 2 195.0791 3.34
196.0871 C12H10N3+ 1 196.0869 0.85
197.0711 C12H9N2O+ 1 197.0709 0.66
198.0663 C11H8N3O+ 1 198.0662 0.46
199.0503 C11H7N2O2+ 1 199.0502 0.43
204.081 C15H10N+ 1 204.0808 1.05
205.076 C14H9N2+ 1 205.076 -0.17
206.084 C14H10N2+ 1 206.0838 0.68
207.0553 C13H7N2O+ 1 207.0553 0.25
207.0919 C14H11N2+ 1 207.0917 0.99
208.0765 C14H10NO+ 1 208.0757 3.99
209.0585 C12H7N3O+ 1 209.0584 0.75
209.0707 C13H9N2O+ 1 209.0709 -1
210.0788 C13H10N2O+ 1 210.0788 0.41
213.0663 C12H9N2O2+ 1 213.0659 1.91
220.0994 C15H12N2+ 1 220.0995 -0.23
221.1076 C15H13N2+ 1 221.1073 1.43
222.0666 C13H8N3O+ 2 222.0662 1.76
222.0918 C15H12NO+ 1 222.0913 2.29
224.0818 C13H10N3O+ 1 224.0818 -0.13
225.1028 C14H13N2O+ 1 225.1022 2.36
233.071 C15H9N2O+ 1 233.0709 0.17
234.0789 C15H10N2O+ 1 234.0788 0.62
236.082 C14H10N3O+ 1 236.0818 0.47
249.1026 C16H13N2O+ 1 249.1022 1.49
252.0765 C14H10N3O2+ 1 252.0768 -1.04
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
50.0151 16247.1 1
51.0229 64924.1 5
53.0022 648380.7 51
53.0386 65725.9 5
53.9975 202525.9 15
54.01 21742.7 1
55.0178 19049.4 1
56.0495 478913.9 37
58.0651 258879 20
65.0385 46986.1 3
67.0542 314241.2 24
67.9893 175846.6 13
69.0699 7695437 606
70.0651 686514.9 54
71.073 1715633.8 135
72.0444 25757.5 2
75.0227 112637.7 8
77.0385 114614.6 9
78.0086 20615.9 1
84.0808 21658.1 1
86.0964 4828881 380
89.0385 53645.9 4
91.0416 27585.4 2
91.0543 304063.1 23
95.0492 54913.9 4
101.0384 266748.2 21
103.0417 27781.9 2
104.0495 18450.4 1
105.0334 14400.5 1
105.0449 23156.8 1
105.0574 57273 4
115.0417 222989.1 17
115.0543 238227.9 18
116.0495 678250.8 53
119.0492 264573.9 20
126.0338 48188.6 3
127.0417 535709.3 42
128.0495 5818856 458
129.0447 1450681 114
129.0573 582280 45
130.0288 66937.8 5
130.0526 332587.6 26
130.0652 357328.4 28
133.0525 21757.3 1
134.06 14488.1 1
140.0495 55904.9 4
141.0453 19060.6 1
142.0528 102163.2 8
142.0652 343979.5 27
143.0367 301532.8 23
143.0605 294408.4 23
144.0445 404800.8 31
145.0522 78274.9 6
145.065 18946.1 1
146.0601 10498019 826
152.0497 25096.4 1
152.062 15717.4 1
153.0448 11603263 913
154.0402 298236.5 23
154.0526 2057642.6 162
154.0652 549215.6 43
155.0604 2577775.2 203
156.0444 102157.9 8
156.0809 49878.1 3
157.0762 160466.2 12
158.0475 232581.9 18
158.0602 160901.8 12
159.0316 16914.6 1
160.0758 239003.3 18
161.0472 281103.2 22
161.0706 24391.3 1
162.0553 17572.6 1
166.0656 13012.2 1
167.0729 195944.7 15
168.0683 117807.8 9
169.0399 80638.8 6
169.076 232882.7 18
170.0601 70045.5 5
171.0553 5336982 420
174.0551 811587.4 63
178.0651 13406.8 1
179.0606 215868 17
179.0727 27874.8 2
180.0559 67938.8 5
180.0809 317227.4 24
181.0397 12682554 999
181.0509 1383369.2 108
182.0715 27279.2 2
182.0838 164028.2 12
183.0554 1405280.6 110
185.071 115746.2 9
186.0553 14926.8 1
192.0683 53230.7 4
194.0965 76815.2 6
195.0797 16521.6 1
196.0871 148729.3 11
197.0711 5657697.5 445
198.0663 972158.1 76
199.0503 2392527 188
204.081 56622.1 4
205.076 109837.2 8
206.084 171050.8 13
207.0553 14388.9 1
207.0919 62195.5 4
208.0765 14357.5 1
209.0585 59375.7 4
209.0707 29255.6 2
210.0788 231094.7 18
213.0663 86350.9 6
220.0994 48235.7 3
221.1076 61221.1 4
222.0666 139060.8 10
222.0918 25239.7 1
224.0818 277604.7 21
225.1028 57859.9 4
233.071 197547.5 15
234.0789 133742.4 10
236.082 83151.1 6
249.1026 21540.4 1
252.0765 92561.6 7
//
