ACCESSION: MSBNK-Eawag-EQ371108
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-004i-6900000000-680d18da343cc4ed8d09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 1.11
54.01 C3H2O+ 1 54.01 0.26
55.0179 C3H3O+ 1 55.0178 1.07
56.0495 C3H6N+ 1 56.0495 0.61
58.0651 C3H8N+ 1 58.0651 0.25
61.0071 C5H+ 1 61.0073 -2.89
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.06
65.0022 C4HO+ 1 65.0022 0.75
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0542 C5H7+ 1 67.0542 -0.25
67.9893 C3O2+ 1 67.9893 -0.16
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 0.2
71.073 C4H9N+ 1 71.073 0.13
74.0151 C6H2+ 1 74.0151 -0.16
75.0229 C6H3+ 1 75.0229 -0.09
76.0181 C5H2N+ 1 76.0182 -0.47
76.0307 C6H4+ 1 76.0308 -0.94
77.0021 C5HO+ 1 77.0022 -0.79
77.0385 C6H5+ 1 77.0386 -0.47
78.0087 C3N3+ 1 78.0087 -0.17
78.0339 C5H4N+ 1 78.0338 0.95
78.0464 C6H6+ 1 78.0464 -0.02
79.0176 C5H3O+ 1 79.0178 -3.05
79.0417 C5H5N+ 1 79.0417 1.13
81.0336 C5H5O+ 1 81.0335 0.73
86.0964 C5H12N+ 1 86.0964 0.05
87.0229 C7H3+ 1 87.0229 -0.3
88.018 C6H2N+ 1 88.0182 -2.33
89.0386 C7H5+ 1 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 0.72
90.0464 C7H6+ 1 90.0464 0.54
91.0543 C7H7+ 1 91.0542 0.59
94.0415 C6H6O+ 1 94.0413 1.53
95.0492 C6H7O+ 1 95.0491 0.51
98.0151 C8H2+ 1 98.0151 0.29
99.0104 C7HN+ 1 99.0104 0.1
99.023 C8H3+ 1 99.0229 0.64
100.0182 C7H2N+ 1 100.0182 0.35
100.0308 C8H4+ 1 100.0308 0.38
101.0387 C8H5+ 1 101.0386 0.73
102.0339 C7H4N+ 1 102.0338 0.34
102.0464 C8H6+ 1 102.0464 0.28
103.0416 C7H5N+ 1 103.0417 -0.1
103.0542 C8H7+ 1 103.0542 0.03
104.0257 C7H4O+ 1 104.0257 0.42
105.0336 C7H5O+ 1 105.0335 1.04
105.0448 C6H5N2+ 1 105.0447 0.62
113.0386 C9H5+ 1 113.0386 0.38
114.034 C8H4N+ 1 114.0338 1.53
115.0543 C9H7+ 1 115.0542 0.64
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.34
118.0289 C7H4NO+ 1 118.0287 1.27
118.0414 C8H6O+ 1 118.0413 0.62
119.0492 C8H7O+ 1 119.0491 0.83
120.0444 C7H6NO+ 1 120.0444 0.33
125.0389 C10H5+ 1 125.0386 2.91
126.0339 C9H4N+ 1 126.0338 0.67
127.0417 C9H5N+ 1 127.0417 0.7
128.0495 C9H6N+ 1 128.0495 0.5
129.0448 C8H5N2+ 1 129.0447 0.27
129.0573 C9H7N+ 1 129.0573 -0.08
130.0401 C7H4N3+ 1 130.04 0.82
130.0653 C9H8N+ 1 130.0651 1.42
133.0523 C8H7NO+ 1 133.0522 0.86
134.0602 C8H8NO+ 1 134.06 1.34
139.0544 C11H7+ 1 139.0542 0.96
140.0495 C10H6N+ 1 140.0495 0.46
141.0573 C10H7N+ 1 141.0573 0.28
142.0527 C9H6N2+ 1 142.0525 0.85
142.0654 C10H8N+ 1 142.0651 1.79
144.0445 C9H6NO+ 1 144.0444 0.83
145.0521 C9H7NO+ 1 145.0522 -0.52
145.0648 C10H9O+ 1 145.0648 0.2
146.0601 C9H8NO+ 1 146.06 0.61
152.0496 C11H6N+ 1 152.0495 0.62
152.0623 C12H8+ 1 152.0621 1.9
153.0448 C10H5N2+ 1 153.0447 0.49
154.0401 C9H4N3+ 1 154.04 0.5
154.0527 C10H6N2+ 1 154.0525 1.17
154.0651 C11H8N+ 1 154.0651 0.16
155.0603 C10H7N2+ 1 155.0604 -0.35
160.0757 C10H10NO+ 1 160.0757 0.37
161.0472 C9H7NO2+ 1 161.0471 0.75
164.0496 C12H6N+ 1 164.0495 0.76
166.0652 C12H8N+ 1 166.0651 0.45
167.073 C12H9N+ 1 167.073 0.59
168.0684 C11H8N2+ 1 168.0682 0.89
169.0648 C12H9O+ 1 169.0648 0.05
170.06 C11H8NO+ 1 170.06 -0.06
171.0553 C10H7N2O+ 1 171.0553 0.3
178.065 C13H8N+ 1 178.0651 -0.48
179.0604 C12H7N2+ 1 179.0604 0.36
179.0732 C13H9N+ 1 179.073 1.56
180.0805 C13H10N+ 1 180.0808 -1.31
181.0396 C11H5N2O+ 1 181.0396 -0.11
181.0766 C12H9N2+ 1 181.076 2.96
185.0714 C11H9N2O+ 1 185.0709 2.33
191.0723 C14H9N+ 1 191.073 -3.3
205.0762 C14H9N2+ 1 205.076 0.61
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
50.0151 595714.8 54
51.023 607235.4 55
52.0182 88344.4 8
53.0022 642106.9 58
53.0386 606446.1 55
53.9975 173171.5 15
54.01 20644.9 1
55.0179 88105.1 8
56.0495 1592951.1 145
58.0651 105236.2 9
61.0071 21987.9 2
62.0151 50064.2 4
63.0229 282081.2 25
65.0022 42618 3
65.0386 156412 14
66.0464 91923.9 8
67.0542 86341.4 7
67.9893 93876.6 8
69.0699 422668.2 38
70.0651 2298076 209
71.073 1175733.6 107
74.0151 862231.9 78
75.0229 10966214 999
76.0181 171926.9 15
76.0307 413710.8 37
77.0021 120846.8 11
77.0385 1448238.2 131
78.0087 27592.2 2
78.0339 61371.6 5
78.0464 303737.1 27
79.0176 39793.9 3
79.0417 21478.3 1
81.0336 87465.2 7
86.0964 75067.9 6
87.0229 17264.5 1
88.018 13653.6 1
89.0386 1796713.2 163
90.0339 49057.4 4
90.0464 328876.6 29
91.0543 1110850.2 101
94.0415 27548.8 2
95.0492 2002996.9 182
98.0151 16860.9 1
99.0104 52497.4 4
99.023 352526.7 32
100.0182 671696.4 61
100.0308 580485.4 52
101.0387 3046801.8 277
102.0339 476042.7 43
102.0464 1015319.1 92
103.0416 245822.5 22
103.0542 193648.2 17
104.0257 16368.1 1
105.0336 85697.9 7
105.0448 1356147 123
113.0386 50314.4 4
114.034 12706.1 1
115.0543 610578.6 55
116.0495 867574.2 79
117.0573 85773 7
118.0289 49829.3 4
118.0414 64283.6 5
119.0492 2732891.2 248
120.0444 141577.5 12
125.0389 53380.4 4
126.0339 732260.1 66
127.0417 3860294.2 351
128.0495 4184860.8 381
129.0448 9271805 844
129.0573 554422.6 50
130.0401 643615.9 58
130.0653 108457.7 9
133.0523 14232.5 1
134.0602 22139.5 2
139.0544 47734.8 4
140.0495 248095 22
141.0573 26620.1 2
142.0527 74530.7 6
142.0654 21482.3 1
144.0445 284483.7 25
145.0521 55943.4 5
145.0648 15182.9 1
146.0601 3115054.8 283
152.0496 24142.3 2
152.0623 58014.9 5
153.0448 1464522.8 133
154.0401 1395864 127
154.0527 181688.5 16
154.0651 124993.6 11
155.0603 205658.1 18
160.0757 22404.3 2
161.0472 81993.8 7
164.0496 14422.1 1
166.0652 16382.6 1
167.073 61949.3 5
168.0684 52083.1 4
169.0648 43002.9 3
170.06 45636.9 4
171.0553 205947 18
178.065 86741.4 7
179.0604 24983.2 2
179.0732 19458 1
180.0805 44174.2 4
181.0396 22306.5 2
181.0766 90142.4 8
185.0714 13341.1 1
191.0723 16662.7 1
205.0762 22937.6 2
//
