ACCESSION: MSBNK-LCSB-LU028005
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 75; 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 7096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7094
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 14949703.5625
MS$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$SPLASH: splash10-02tl-4900000000-ba6951be4890cab06ad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.23
53.0022 C3HO+ 1 53.0022 0.62
53.0386 C4H5+ 1 53.0386 0.68
53.9975 C2NO+ 1 53.9974 0.73
54.0338 C3H4N+ 1 54.0338 0.3
55.0178 C3H3O+ 1 55.0178 0.13
56.0495 C3H6N+ 1 56.0495 0.31
57.0698 C4H9+ 1 57.0699 -0.59
58.0651 C3H8N+ 1 58.0651 -0.12
63.0229 C5H3+ 1 63.0229 0.2
65.0385 C5H5+ 1 65.0386 -0.42
66.0339 C4H4N+ 1 66.0338 0.95
67.0417 C4H5N+ 1 67.0417 0.08
67.0542 C5H7+ 1 67.0542 -0.65
67.9893 C3O2+ 1 67.9893 0.22
68.0257 C4H4O+ 1 68.0257 -0.23
68.0494 C4H6N+ 1 68.0495 -0.76
69.0698 C5H9+ 1 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.6
71.0729 C4H9N+ 1 71.073 -0.62
71.0854 C5H11+ 1 71.0855 -1.3
72.0444 C3H6NO+ 1 72.0444 0.64
72.0809 C4H10N+ 1 72.0808 1.68
74.0964 C4H12N+ 1 74.0964 -0.38
78.0088 C3N3+ 1 78.0087 1.16
78.0338 C5H4N+ 1 78.0338 0.01
79.0415 C5H5N+ 1 79.0417 -1.59
79.0543 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -1.21
81.0335 C5H5O+ 1 81.0335 -0.05
81.0699 C6H9+ 1 81.0699 -0.25
84.0808 C5H10N+ 1 84.0808 -0.03
85.0283 C4H5O2+ 2 85.0284 -0.91
86.0964 C5H12N+ 1 86.0964 -0.15
88.0181 C6H2N+ 1 88.0182 -0.38
90.0338 C6H4N+ 1 90.0338 -0.59
91.0417 C6H5N+ 1 91.0417 0.53
92.0494 C6H6N+ 1 92.0495 -0.37
93.0211 C5H3NO+ 1 93.0209 1.8
93.0448 C5H5N2+ 1 93.0447 0.84
93.0574 C6H7N+ 1 93.0573 0.73
94.0526 C5H6N2+ 1 94.0525 0.28
94.0652 C6H8N+ 1 94.0651 0.41
95.0366 C5H5NO+ 1 95.0366 0.29
95.0493 C6H7O+ 1 95.0491 1.47
96.0445 C5H6NO+ 1 96.0444 0.79
97.0648 C6H9O+ 2 97.0648 0.31
103.029 C6H3N2+ 1 103.0291 -1.1
104.037 C6H4N2+ 1 104.0369 0.57
104.0495 C7H6N+ 1 104.0495 0.61
105.0447 C6H5N2+ 1 105.0447 -0.13
106.0287 C6H4NO+ 1 106.0287 -0.82
106.0526 C6H6N2+ 1 106.0525 0.85
106.0651 C7H8N+ 1 106.0651 0.03
107.0366 C6H5NO+ 1 107.0366 0.29
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0444 C6H6NO+ 1 108.0444 -0.16
109.0523 C6H7NO+ 1 109.0522 0.99
109.0648 C7H9O+ 2 109.0648 0.41
110.06 C6H8NO+ 1 110.06 0.05
111.0442 C6H7O2+ 2 111.0441 0.89
117.0447 C7H5N2+ 1 117.0447 -0.17
117.0574 C8H7N+ 1 117.0573 1.11
118.0289 C7H4NO+ 1 118.0287 1.47
118.0525 C7H6N2+ 1 118.0525 -0.07
118.0652 C8H8N+ 1 118.0651 0.23
119.0604 C7H7N2+ 1 119.0604 0.22
120.0444 C7H6NO+ 1 120.0444 0.24
120.0682 C7H8N2+ 1 120.0682 0.38
121.0396 C6H5N2O+ 1 121.0396 -0.4
122.0236 C6H4NO2+ 1 122.0237 -0.44
122.0475 C6H6N2O+ 1 122.0475 0.7
122.0601 C7H8NO+ 1 122.06 0.18
123.0679 C7H9NO+ 1 123.0679 0.4
124.0396 C6H6NO2+ 1 124.0393 2.09
126.0549 C6H8NO2+ 1 126.055 -0.37
131.0605 C8H7N2+ 1 131.0604 0.75
131.0728 C9H9N+ 1 131.073 -1.25
132.0317 C7H4N2O+ 1 132.0318 -0.56
132.0448 C8H6NO+ 1 132.0444 3.47
132.0553 C7H6N3+ 2 132.0556 -2.1
132.0686 C8H8N2+ 1 132.0682 3.31
133.0397 C7H5N2O+ 1 133.0396 0.39
133.076 C8H9N2+ 1 133.076 -0.02
134.0475 C7H6N2O+ 1 134.0475 0.06
135.0553 C7H7N2O+ 1 135.0553 -0.14
136.0395 C7H6NO2+ 1 136.0393 1.27
137.0345 C6H5N2O2+ 1 137.0346 -0.03
137.0708 C7H9N2O+ 1 137.0709 -0.76
138.055 C7H8NO2+ 1 138.055 0.41
139.0628 C7H9NO2+ 1 139.0628 0.21
140.0706 C7H10NO2+ 1 140.0706 -0.1
143.0603 C9H7N2+ 1 143.0604 -0.37
144.0317 C8H4N2O+ 1 144.0318 -0.5
144.0681 C9H8N2+ 1 144.0682 -0.67
144.0806 C10H10N+ 1 144.0808 -1.53
145.0396 C8H5N2O+ 1 145.0396 -0.06
146.0473 C8H6N2O+ 1 146.0475 -1.09
146.0837 C9H10N2+ 1 146.0838 -1.25
147.0553 C8H7N2O+ 1 147.0553 -0.23
148.0394 C8H6NO2+ 1 148.0393 0.76
148.0631 C8H8N2O+ 1 148.0631 -0.31
149.0345 C7H5N2O2+ 1 149.0346 -0.24
149.071 C8H9N2O+ 1 149.0709 0.22
150.0424 C7H6N2O2+ 1 150.0424 0.39
150.0549 C8H8NO2+ 1 150.055 -0.44
151.0502 C7H7N2O2+ 1 151.0502 0
151.0866 C8H11N2O+ 1 151.0866 -0.25
153.0543 C8H9O3+ 2 153.0546 -2.23
154.0863 C8H12NO2+ 1 154.0863 0.44
155.0576 C7H9NO3+ 1 155.0577 -0.47
158.0713 C9H8N3+ 2 158.0713 0.03
159.0553 C9H7N2O+ 1 159.0553 0.09
159.0791 C9H9N3+ 2 159.0791 0.05
160.051 C8H6N3O+ 2 160.0505 2.98
160.0631 C9H8N2O+ 1 160.0631 0.01
161.0588 C8H7N3O+ 2 161.0584 2.6
161.0709 C9H9N2O+ 1 161.0709 -0.35
162.0424 C8H6N2O2+ 1 162.0424 0.1
162.0662 C8H8N3O+ 2 162.0662 -0.13
163.0502 C8H7N2O2+ 1 163.0502 -0.26
164.0342 C8H6NO3+ 1 164.0342 -0.39
165.0658 C8H9N2O2+ 1 165.0659 -0.13
166.0498 C8H8NO3+ 1 166.0499 -0.44
168.0655 C8H10NO3+ 1 168.0655 -0.4
169.0758 C11H9N2+ 2 169.076 -1.16
170.0837 C11H10N2+ 1 170.0838 -0.69
171.0915 C11H11N2+ 2 171.0917 -0.84
173.0711 C10H9N2O+ 1 173.0709 1.01
174.0662 C9H8N3O+ 2 174.0662 0.16
175.0502 C9H7N2O2+ 1 175.0502 0.21
176.058 C9H8N2O2+ 1 176.058 -0.03
176.1065 C11H14NO+ 2 176.107 -2.69
177.0659 C9H9N2O2+ 1 177.0659 -0.01
178.0612 C8H8N3O2+ 2 178.0611 0.36
179.0451 C8H7N2O3+ 1 179.0451 -0.18
180.0656 C9H10NO3+ 2 180.0655 0.33
183.0918 C12H11N2+ 1 183.0917 0.66
184.0996 C12H12N2+ 1 184.0995 0.51
185.1073 C12H13N2+ 2 185.1073 0.12
186.0664 C10H8N3O+ 2 186.0662 0.93
186.115 C12H14N2+ 2 186.1151 -0.77
187.074 C10H9N3O+ 3 187.074 0.14
187.0851 C11H11N2O+ 2 187.0866 -7.87
188.082 C10H10N3O+ 3 188.0818 0.72
188.0944 C11H12N2O+ 2 188.0944 -0.02
189.0898 C10H11N3O+ 3 189.0897 0.66
189.1021 C11H13N2O+ 2 189.1022 -0.89
190.0974 C10H12N3O+ 3 190.0975 -0.2
191.0815 C10H11N2O2+ 1 191.0815 0.09
192.0767 C9H10N3O2+ 2 192.0768 -0.19
193.0608 C9H9N2O3+ 2 193.0608 0.34
197.0711 C12H9N2O+ 2 197.0709 0.64
201.0656 C11H9N2O2+ 1 201.0659 -1.2
202.1103 C12H14N2O+ 2 202.1101 1.06
203.0694 C10H9N3O2+ 2 203.0689 2.34
205.0847 C10H11N3O2+ 2 205.0846 0.58
207.0764 C10H11N2O3+ 2 207.0764 0.14
212.0945 C13H12N2O+ 2 212.0944 0.46
213.1025 C13H13N2O+ 2 213.1022 1.27
214.0611 C11H8N3O2+ 2 214.0611 -0.01
215.0688 C11H9N3O2+ 2 215.0689 -0.63
216.0768 C11H10N3O2+ 2 216.0768 0.04
217.0845 C11H11N3O2+ 2 217.0846 -0.57
218.0924 C11H12N3O2+ 2 218.0924 0.08
219.0639 C10H9N3O3+ 2 219.0638 0.22
219.1125 C12H15N2O2+ 1 219.1128 -1.58
228.0886 C13H12N2O2+ 1 228.0893 -3.05
230.0924 C12H12N3O2+ 2 230.0924 -0.11
235.0952 C11H13N3O3+ 2 235.0951 0.04
236.1031 C11H14N3O3+ 2 236.103 0.45
243.1134 C14H15N2O2+ 1 243.1128 2.3
245.0791 C12H11N3O3+ 2 245.0795 -1.43
246.0873 C12H12N3O3+ 2 246.0873 -0.03
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
52.0182 4184.3 2
53.0022 164184.4 89
53.0386 9653 5
53.9975 26708.5 14
54.0338 4157.8 2
55.0178 6265.4 3
56.0495 40145.9 21
57.0698 4156.4 2
58.0651 44501 24
63.0229 3454.1 1
65.0385 28690.9 15
66.0339 3147.3 1
67.0417 7085 3
67.0542 67599.9 36
67.9893 3035.8 1
68.0257 8851.7 4
68.0494 3606.9 1
69.0698 1841503.9 999
70.0651 63601.8 34
71.0729 157033.3 85
71.0854 12666.2 6
72.0444 12417.7 6
72.0809 4183.2 2
74.0964 4842.2 2
78.0088 3303.4 1
78.0338 9812.8 5
79.0415 14354.5 7
79.0543 15707.4 8
80.0494 24725.7 13
81.0335 9192 4
81.0699 10556.7 5
84.0808 5540.2 3
85.0283 4852.6 2
86.0964 1411322.8 765
88.0181 19593.6 10
90.0338 21043.9 11
91.0417 3051.8 1
92.0494 96504.3 52
93.0211 3835.7 2
93.0448 4914.5 2
93.0574 6374.6 3
94.0526 60777.3 32
94.0652 10025 5
95.0366 7246.9 3
95.0493 8124.8 4
96.0445 6184.1 3
97.0648 15693 8
103.029 8848 4
104.037 3344.4 1
104.0495 7499 4
105.0447 36439.4 19
106.0287 12381.2 6
106.0526 5498.1 2
106.0651 12559.9 6
107.0366 33362.4 18
107.0604 130493.5 70
108.0444 53107.5 28
109.0523 6196.4 3
109.0648 30660.3 16
110.06 80975.8 43
111.0442 17315.2 9
117.0447 68214 37
117.0574 5052.6 2
118.0289 10041.6 5
118.0525 125357.5 68
118.0652 8333.9 4
119.0604 130830.3 70
120.0444 95424.6 51
120.0682 11394.3 6
121.0396 64055.4 34
122.0236 7789 4
122.0475 26570.6 14
122.0601 26170.1 14
123.0679 8591.9 4
124.0396 7232.9 3
126.0549 6623.2 3
131.0605 27592.5 14
131.0728 3642.2 1
132.0317 13728 7
132.0448 3431.8 1
132.0553 5506.2 2
132.0686 4378.7 2
133.0397 21322.9 11
133.076 51025 27
134.0475 20246.5 10
135.0553 77854.5 42
136.0395 7838.9 4
137.0345 8712.5 4
137.0708 18771.3 10
138.055 18789.7 10
139.0628 6878.6 3
140.0706 368112 199
143.0603 4176.6 2
144.0317 20885.2 11
144.0681 3077.5 1
144.0806 14172.7 7
145.0396 491146.8 266
146.0473 23257.6 12
146.0837 3346.4 1
147.0553 104317 56
148.0394 7817.4 4
148.0631 37019 20
149.0345 26416.8 14
149.071 174802.4 94
150.0424 28779.3 15
150.0549 8466.6 4
151.0502 32408.4 17
151.0866 10010.3 5
153.0543 4242.3 2
154.0863 7624 4
155.0576 52123 28
158.0713 11808.3 6
159.0553 41261.9 22
159.0791 15973.9 8
160.051 46814.2 25
160.0631 113994.5 61
161.0588 175627.1 95
161.0709 377745.5 204
162.0424 196435.5 106
162.0662 42206.5 22
163.0502 1623450.2 880
164.0342 50828.9 27
165.0658 116277.9 63
166.0498 5228.5 2
168.0655 86659.8 47
169.0758 4914.2 2
170.0837 5082.4 2
171.0915 30860 16
173.0711 11191.5 6
174.0662 7237.1 3
175.0502 538121.8 291
176.058 53057.8 28
176.1065 3237.8 1
177.0659 133497.4 72
178.0612 17048.2 9
179.0451 13608.5 7
180.0656 3355.5 1
183.0918 7993.9 4
184.0996 19278.9 10
185.1073 6812.9 3
186.0664 18556.2 10
186.115 10450.4 5
187.074 87627.2 47
187.0851 4537.4 2
188.082 36347.6 19
188.0944 12266.1 6
189.0898 4416.7 2
189.1021 16678.7 9
190.0974 5853.2 3
191.0815 578370.1 313
192.0767 180977.5 98
193.0608 378748.7 205
197.0711 13025.9 7
201.0656 4576.7 2
202.1103 5268.1 2
203.0694 17213.8 9
205.0847 4759.2 2
207.0764 50004.8 27
212.0945 21866.2 11
213.1025 13135 7
214.0611 5485.2 2
215.0688 112413.2 60
216.0768 44727.4 24
217.0845 10823.2 5
218.0924 226290.5 122
219.0639 5805.9 3
219.1125 13178.9 7
228.0886 6707.6 3
230.0924 5946 3
235.0952 12017.9 6
236.1031 6655.7 3
243.1134 16551.7 8
245.0791 3834.2 2
246.0873 110803.6 60
//
