ACCESSION: MSBNK-LCSB-LU028006
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 280
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7070
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imazamox
CH$NAME: 5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H19N3O4
CH$EXACT_MASS: 305.1376
CH$SMILES: COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
CH$LINK: CAS
182636-13-1
CH$LINK: CHEBI
83742
CH$LINK: KEGG
C18598
CH$LINK: PUBCHEM
CID:86137
CH$LINK: INCHIKEY
NUPJIGQFXCQJBK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77711
AC$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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.539 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15232955.1875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-02tc-5900000000-d88bc3f1ba52fb8dd7fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.16
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.46
53.9975 C2NO+ 1 53.9974 0.24
54.0338 C3H4N+ 1 54.0338 -0.13
55.0179 C3H3O+ 1 55.0178 0.33
56.0495 C3H6N+ 1 56.0495 0.17
58.0651 C3H8N+ 1 58.0651 -0.25
63.0229 C5H3+ 1 63.0229 -0.22
65.0385 C5H5+ 1 65.0386 -0.54
66.0338 C4H4N+ 1 66.0338 0.14
67.0417 C4H5N+ 1 67.0417 0.08
67.0542 C5H7+ 1 67.0542 -0.42
67.9893 C3O2+ 1 67.9893 -0.11
68.0257 C4H4O+ 1 68.0257 -0.01
68.0494 C4H6N+ 1 68.0495 -0.54
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.6
71.0729 C4H9N+ 1 71.073 -0.52
72.0443 C3H6NO+ 1 72.0444 -1.69
74.0965 C4H12N+ 1 74.0964 0.96
78.0088 C3N3+ 1 78.0087 1.06
78.0338 C5H4N+ 1 78.0338 -0.77
79.0416 C5H5N+ 1 79.0417 -1.11
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.92
81.0336 C5H5O+ 1 81.0335 0.8
81.0699 C6H9+ 1 81.0699 0.88
85.0284 C4H5O2+ 1 85.0284 0.34
86.0964 C5H12N+ 1 86.0964 -0.23
88.0182 C6H2N+ 1 88.0182 0.05
90.0339 C6H4N+ 1 90.0338 0.34
91.0416 C6H5N+ 1 91.0417 -1.06
92.0495 C6H6N+ 1 92.0495 -0.04
93.021 C5H3NO+ 1 93.0209 0.98
93.0448 C5H5N2+ 1 93.0447 0.76
93.0573 C6H7N+ 1 93.0573 0.4
94.0525 C5H6N2+ 1 94.0525 -0.21
94.0652 C6H8N+ 1 94.0651 0.58
95.0365 C5H5NO+ 1 95.0366 -0.75
95.0491 C6H7O+ 2 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.32
97.0649 C6H9O+ 2 97.0648 0.94
103.0291 C6H3N2+ 1 103.0291 -0.21
104.0367 C6H4N2+ 1 104.0369 -1.93
104.0494 C7H6N+ 1 104.0495 -0.93
105.0447 C6H5N2+ 1 105.0447 0.02
106.0288 C6H4NO+ 1 106.0287 0.98
106.0525 C6H6N2+ 1 106.0525 -0.23
106.0651 C7H8N+ 1 106.0651 0.1
107.0366 C6H5NO+ 1 107.0366 0.22
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0443 C6H6NO+ 1 108.0444 -0.59
109.0523 C6H7NO+ 1 109.0522 0.43
109.0647 C7H9O+ 2 109.0648 -0.57
110.0601 C6H8NO+ 1 110.06 0.12
111.044 C6H7O2+ 2 111.0441 -0.62
117.0447 C7H5N2+ 1 117.0447 0.03
117.0572 C8H7N+ 1 117.0573 -0.91
118.0288 C7H4NO+ 1 118.0287 0.37
118.0525 C7H6N2+ 1 118.0525 -0.2
118.065 C8H8N+ 1 118.0651 -0.87
119.0604 C7H7N2+ 1 119.0604 0.1
120.0444 C7H6NO+ 1 120.0444 0.05
120.0682 C7H8N2+ 1 120.0682 0
121.0397 C6H5N2O+ 1 121.0396 0.36
122.0238 C6H4NO2+ 1 122.0237 0.87
122.0475 C6H6N2O+ 1 122.0475 0.45
122.0601 C7H8NO+ 1 122.06 0.37
123.0678 C7H9NO+ 1 123.0679 -0.47
124.0395 C6H6NO2+ 1 124.0393 1.23
126.0548 C6H8NO2+ 1 126.055 -1.27
131.0604 C8H7N2+ 1 131.0604 0.05
131.0729 C9H9N+ 1 131.073 -0.55
132.0318 C7H4N2O+ 1 132.0318 -0.33
132.0443 C8H6NO+ 1 132.0444 -0.81
132.0556 C7H6N3+ 2 132.0556 0.09
132.0681 C8H8N2+ 1 132.0682 -0.51
133.0396 C7H5N2O+ 1 133.0396 -0.42
133.0761 C8H9N2+ 1 133.076 0.44
134.0474 C7H6N2O+ 1 134.0475 -0.16
135.0552 C7H7N2O+ 1 135.0553 -0.7
136.0393 C7H6NO2+ 1 136.0393 0.04
137.0346 C6H5N2O2+ 1 137.0346 0.08
137.0709 C7H9N2O+ 1 137.0709 -0.2
138.055 C7H8NO2+ 1 138.055 0.63
139.0627 C7H9NO2+ 1 139.0628 -0.78
140.0706 C7H10NO2+ 1 140.0706 0.01
143.0603 C9H7N2+ 1 143.0604 -0.58
144.0318 C8H4N2O+ 1 144.0318 -0.19
144.0682 C9H8N2+ 1 144.0682 0.29
144.0806 C10H10N+ 1 144.0808 -1.53
145.0396 C8H5N2O+ 1 145.0396 -0.06
146.0474 C8H6N2O+ 1 146.0475 -0.46
146.084 C9H10N2+ 1 146.0838 1.26
147.0553 C8H7N2O+ 1 147.0553 -0.02
148.0391 C8H6NO2+ 1 148.0393 -1.31
148.063 C8H8N2O+ 1 148.0631 -0.62
149.0345 C7H5N2O2+ 1 149.0346 -0.24
149.071 C8H9N2O+ 1 149.0709 0.32
150.0423 C7H6N2O2+ 1 150.0424 -0.42
150.0547 C8H8NO2+ 1 150.055 -1.46
151.0502 C7H7N2O2+ 1 151.0502 0
153.0546 C8H9O3+ 2 153.0546 -0.24
154.0864 C8H12NO2+ 1 154.0863 0.84
155.0577 C7H9NO3+ 1 155.0577 -0.08
158.0711 C9H8N3+ 2 158.0713 -1.22
159.0553 C9H7N2O+ 1 159.0553 -0.01
159.0791 C9H9N3+ 2 159.0791 -0.14
160.0631 C9H8N2O+ 1 160.0631 0.01
161.0586 C8H7N3O+ 2 161.0584 1.28
161.0708 C9H9N2O+ 1 161.0709 -0.73
162.0424 C8H6N2O2+ 1 162.0424 -0.09
162.0662 C8H8N3O+ 2 162.0662 -0.22
163.0502 C8H7N2O2+ 1 163.0502 -0.26
164.0342 C8H6NO3+ 1 164.0342 -0.3
165.0658 C8H9N2O2+ 1 165.0659 -0.03
168.0654 C8H10NO3+ 1 168.0655 -0.94
169.076 C11H9N2+ 1 169.076 -0.08
170.0837 C11H10N2+ 2 170.0838 -0.78
171.0916 C11H11N2+ 1 171.0917 -0.31
173.0711 C10H9N2O+ 1 173.0709 1.01
174.0661 C9H8N3O+ 3 174.0662 -0.71
175.0502 C9H7N2O2+ 1 175.0502 0.04
176.0581 C9H8N2O2+ 1 176.058 0.32
177.0658 C9H9N2O2+ 1 177.0659 -0.27
178.0612 C8H8N3O2+ 2 178.0611 0.28
179.0449 C8H7N2O3+ 1 179.0451 -1.12
183.0919 C12H11N2+ 1 183.0917 0.99
184.0995 C12H12N2+ 2 184.0995 0.1
186.0663 C10H8N3O+ 3 186.0662 0.44
187.074 C10H9N3O+ 3 187.074 -0.27
187.0873 C11H11N2O+ 1 187.0866 3.95
188.0821 C10H10N3O+ 2 188.0818 1.13
188.0947 C11H12N2O+ 1 188.0944 1.68
189.1024 C11H13N2O+ 1 189.1022 0.89
191.0815 C10H11N2O2+ 1 191.0815 -0.23
192.0767 C9H10N3O2+ 2 192.0768 -0.51
193.0609 C9H9N2O3+ 2 193.0608 0.66
197.0711 C12H9N2O+ 2 197.0709 0.8
201.0656 C11H9N2O2+ 1 201.0659 -1.04
203.0688 C10H9N3O2+ 2 203.0689 -0.82
207.0764 C10H11N2O3+ 2 207.0764 0.06
211.0867 C13H11N2O+ 2 211.0866 0.29
212.0949 C13H12N2O+ 2 212.0944 2.11
214.0611 C11H8N3O2+ 2 214.0611 0.06
215.0689 C11H9N3O2+ 2 215.0689 -0.34
216.0768 C11H10N3O2+ 2 216.0768 0.39
218.0924 C11H12N3O2+ 2 218.0924 0.08
219.0641 C10H9N3O3+ 2 219.0638 1.26
230.0927 C12H12N3O2+ 2 230.0924 1.35
246.0873 C12H12N3O3+ 2 246.0873 0.03
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
52.0182 4755.5 3
53.0022 215421.9 163
53.0386 25303.7 19
53.9975 38078.1 28
54.0338 7269.5 5
55.0179 13113.5 9
56.0495 90318.9 68
58.0651 40150 30
63.0229 28115.3 21
65.0385 165125.7 125
66.0338 9372.3 7
67.0417 12222.6 9
67.0542 66757.2 50
67.9893 5122.6 3
68.0257 9159.4 6
68.0494 8284.2 6
69.0698 1317956.5 999
70.0651 132261.3 100
71.0729 335423 254
72.0443 6854.7 5
74.0965 3563.8 2
78.0088 5803.8 4
78.0338 33338.9 25
79.0416 32651.8 24
79.0542 19614.4 14
80.0494 66069 50
81.0336 20085.1 15
81.0699 5171.1 3
85.0284 5913.5 4
86.0964 732358.6 555
88.0182 124915.9 94
90.0339 85070.8 64
91.0416 20666.5 15
92.0495 275004.6 208
93.021 8189.1 6
93.0448 6887.1 5
93.0573 17833.1 13
94.0525 52154.6 39
94.0652 10241.6 7
95.0365 17519.8 13
95.0491 30480.3 23
96.0444 26549.3 20
97.0649 7606.8 5
103.0291 37823 28
104.0367 6184 4
104.0494 16079 12
105.0447 100947.9 76
106.0288 21964.9 16
106.0525 13530.2 10
106.0651 31538 23
107.0366 67120.6 50
107.0604 228625.4 173
108.0443 122278.9 92
109.0523 27078.2 20
109.0647 13845.8 10
110.0601 177175.8 134
111.044 15724.1 11
117.0447 185477.6 140
117.0572 9861.3 7
118.0288 26592.8 20
118.0525 358298 271
118.065 19901.2 15
119.0604 186011.2 140
120.0444 124710.7 94
120.0682 26567.8 20
121.0397 52581.4 39
122.0238 4368.9 3
122.0475 24139.3 18
122.0601 23715.2 17
123.0678 6701.9 5
124.0395 9338.4 7
126.0548 16641.4 12
131.0604 45681.7 34
131.0729 3565.2 2
132.0318 20747.8 15
132.0443 3063 2
132.0556 13089.1 9
132.0681 16836.3 12
133.0396 84123.5 63
133.0761 65328.1 49
134.0474 58113.4 44
135.0552 115334.7 87
136.0393 11177.8 8
137.0346 7180.1 5
137.0709 22528.8 17
138.055 22529.9 17
139.0627 7851.1 5
140.0706 665672.9 504
143.0603 6474 4
144.0318 88556.1 67
144.0682 11377.8 8
144.0806 12974.7 9
145.0396 629546.1 477
146.0474 50545 38
146.084 4696.4 3
147.0553 92942.6 70
148.0391 6387.8 4
148.063 38577 29
149.0345 33235.4 25
149.071 73138 55
150.0423 20258.5 15
150.0547 6694 5
151.0502 102855.2 77
153.0546 4837.2 3
154.0864 14986.7 11
155.0577 78124.1 59
158.0711 17974.8 13
159.0553 41598.4 31
159.0791 22590 17
160.0631 244227.8 185
161.0586 186965.8 141
161.0708 249476.6 189
162.0424 296750.2 224
162.0662 22836 17
163.0502 741594.4 562
164.0342 60561.7 45
165.0658 122689.2 92
168.0654 41348.9 31
169.076 10372.4 7
170.0837 6499.3 4
171.0916 22683.9 17
173.0711 14946 11
174.0661 11564.8 8
175.0502 222562.8 168
176.0581 43622.5 33
177.0658 55931.2 42
178.0612 8316.2 6
179.0449 10330.8 7
183.0919 8111.8 6
184.0995 12195.8 9
186.0663 11367.9 8
187.074 69926.4 53
187.0873 3674.1 2
188.0821 15859.6 12
188.0947 10025.7 7
189.1024 4662.3 3
191.0815 164831.2 124
192.0767 29073.7 22
193.0609 59591.1 45
197.0711 9650.4 7
201.0656 3393.8 2
203.0688 9098.2 6
207.0764 22704.9 17
211.0867 3703.5 2
212.0949 7709.2 5
214.0611 3573.8 2
215.0689 38734.1 29
216.0768 12482 9
218.0924 24521.6 18
219.0641 3953.7 2
230.0927 3398.6 2
246.0873 5607.1 4
//
