ACCESSION: MSBNK-LCSB-LU028004
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 60; 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 7112
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7111
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 16792127
MS$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$SPLASH: splash10-014u-6930000000-df91fcbe442ad51d0083
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.9975 C2NO+ 1 53.9974 1.44
55.0179 C3H3O+ 1 55.0178 0.26
56.0495 C3H6N+ 1 56.0495 -0.17
57.07 C4H9+ 1 57.0699 1.81
58.0651 C3H8N+ 1 58.0651 -0.38
65.0386 C5H5+ 1 65.0386 0.4
67.0542 C5H7+ 1 67.0542 -0.65
68.0255 C4H4O+ 1 68.0257 -1.92
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.49
71.0729 C4H9N+ 1 71.073 -0.19
71.0854 C5H11+ 1 71.0855 -1.52
72.0444 C3H6NO+ 1 72.0444 -0.32
72.0808 C4H10N+ 1 72.0808 -0.22
74.0964 C4H12N+ 1 74.0964 -0.69
78.0085 C3N3+ 1 78.0087 -2.26
80.0493 C5H6N+ 1 80.0495 -1.69
81.0335 C5H5O+ 1 81.0335 -0.43
84.0808 C5H10N+ 1 84.0808 0.15
86.0964 C5H12N+ 1 86.0964 -0.32
90.0338 C6H4N+ 1 90.0338 0.17
92.0493 C6H6N+ 1 92.0495 -1.61
94.0525 C5H6N2+ 1 94.0525 -0.37
94.0651 C6H8N+ 1 94.0651 -0.4
95.0363 C5H5NO+ 1 95.0366 -2.52
97.0648 C6H9O+ 2 97.0648 0.31
104.0494 C7H6N+ 1 104.0495 -1.15
105.0447 C6H5N2+ 1 105.0447 -0.13
106.0653 C7H8N+ 1 106.0651 1.47
107.0366 C6H5NO+ 1 107.0366 0.08
107.0603 C6H7N2+ 1 107.0604 -0.26
108.0442 C6H6NO+ 1 108.0444 -1.65
109.0648 C7H9O+ 2 109.0648 0.2
110.0601 C6H8NO+ 1 110.06 0.74
111.044 C6H7O2+ 2 111.0441 -0.62
114.0912 C6H12NO+ 1 114.0913 -1.21
117.0448 C7H5N2+ 1 117.0447 0.42
118.0286 C7H4NO+ 1 118.0287 -1.18
118.0525 C7H6N2+ 1 118.0525 -0.59
119.0604 C7H7N2+ 1 119.0604 -0.1
120.0443 C7H6NO+ 1 120.0444 -0.59
121.0396 C6H5N2O+ 1 121.0396 -0.15
122.0237 C6H4NO2+ 1 122.0237 0.62
122.0474 C6H6N2O+ 1 122.0475 -0.24
122.0601 C7H8NO+ 1 122.06 0.12
131.0605 C8H7N2+ 1 131.0604 0.63
133.0759 C8H9N2+ 1 133.076 -0.71
134.0474 C7H6N2O+ 1 134.0475 -0.28
135.0555 C7H7N2O+ 1 135.0553 1.22
137.0347 C6H5N2O2+ 1 137.0346 0.86
137.071 C7H9N2O+ 1 137.0709 0.46
138.0549 C7H8NO2+ 1 138.055 -0.14
140.0706 C7H10NO2+ 1 140.0706 -0.1
144.0808 C10H10N+ 1 144.0808 0.48
145.0396 C8H5N2O+ 1 145.0396 0.04
147.0553 C8H7N2O+ 1 147.0553 -0.23
148.0395 C8H6NO2+ 1 148.0393 1.27
148.0632 C8H8N2O+ 1 148.0631 0.3
149.071 C8H9N2O+ 1 149.0709 0.12
150.0423 C7H6N2O2+ 1 150.0424 -0.22
150.0548 C8H8NO2+ 1 150.055 -0.85
151.0501 C7H7N2O2+ 1 151.0502 -0.8
151.0864 C8H11N2O+ 1 151.0866 -0.96
153.0547 C8H9O3+ 2 153.0546 0.46
154.086 C8H12NO2+ 1 154.0863 -1.54
155.0576 C7H9NO3+ 1 155.0577 -0.57
159.0554 C9H7N2O+ 1 159.0553 0.47
160.0506 C8H6N3O+ 2 160.0505 0.41
160.0627 C9H8N2O+ 2 160.0631 -2.28
161.0588 C8H7N3O+ 2 161.0584 2.89
161.0709 C9H9N2O+ 1 161.0709 -0.35
162.0422 C8H6N2O2+ 1 162.0424 -0.94
162.0662 C8H8N3O+ 2 162.0662 -0.13
163.0501 C8H7N2O2+ 1 163.0502 -0.35
164.0339 C8H6NO3+ 1 164.0342 -1.97
165.0659 C8H9N2O2+ 1 165.0659 0.15
166.0499 C8H8NO3+ 1 166.0499 0.39
168.0654 C8H10NO3+ 1 168.0655 -0.49
171.0918 C11H11N2+ 1 171.0917 0.67
175.0502 C9H7N2O2+ 1 175.0502 0.04
176.058 C9H8N2O2+ 1 176.058 0.06
176.107 C11H14NO+ 1 176.107 -0.01
177.0659 C9H9N2O2+ 1 177.0659 0.16
177.1019 C10H13N2O+ 2 177.1022 -2.13
178.0502 C9H8NO3+ 2 178.0499 1.92
178.0612 C8H8N3O2+ 2 178.0611 0.28
179.0451 C8H7N2O3+ 2 179.0451 0.16
180.0655 C9H10NO3+ 2 180.0655 -0.1
183.0919 C12H11N2+ 1 183.0917 1.49
184.0995 C12H12N2+ 2 184.0995 0.1
185.1071 C12H13N2+ 2 185.1073 -1.12
186.0664 C10H8N3O+ 2 186.0662 1.1
186.1154 C12H14N2+ 1 186.1151 1.12
187.0742 C10H9N3O+ 2 187.074 1.2
187.0864 C11H11N2O+ 2 187.0866 -1.02
187.123 C12H15N2+ 2 187.123 -0.01
188.0819 C10H10N3O+ 3 188.0818 0.48
188.0945 C11H12N2O+ 2 188.0944 0.3
189.0898 C10H11N3O+ 3 189.0897 0.66
189.1022 C11H13N2O+ 2 189.1022 -0.08
190.0972 C10H12N3O+ 3 190.0975 -1.57
191.0815 C10H11N2O2+ 1 191.0815 0.17
192.0768 C9H10N3O2+ 2 192.0768 0.05
193.0608 C9H9N2O3+ 2 193.0608 0.18
195.0762 C9H11N2O3+ 2 195.0764 -1.18
197.0706 C12H9N2O+ 2 197.0709 -1.83
200.1071 C13H14NO+ 2 200.107 0.77
201.102 C12H13N2O+ 2 201.1022 -1.39
202.1103 C12H14N2O+ 2 202.1101 0.98
203.0687 C10H9N3O2+ 2 203.0689 -0.97
205.0608 C10H9N2O3+ 2 205.0608 0.24
205.0845 C10H11N3O2+ 2 205.0846 -0.31
207.0761 C10H11N2O3+ 2 207.0764 -1.63
211.086 C13H11N2O+ 2 211.0866 -2.6
212.0948 C13H12N2O+ 2 212.0944 1.9
213.102 C13H13N2O+ 2 213.1022 -1.02
215.0689 C11H9N3O2+ 2 215.0689 -0.27
215.1182 C13H15N2O+ 2 215.1179 1.38
216.077 C11H10N3O2+ 2 216.0768 1.1
217.0845 C11H11N3O2+ 2 217.0846 -0.36
217.1335 C13H17N2O+ 2 217.1335 -0.13
218.0924 C11H12N3O2+ 2 218.0924 -0.06
219.1126 C12H15N2O2+ 1 219.1128 -0.81
220.0968 C12H14NO3+ 2 220.0968 0.01
220.1086 C11H14N3O2+ 2 220.1081 2.49
221.0924 C11H13N2O3+ 2 221.0921 1.29
228.0893 C13H12N2O2+ 1 228.0893 -0.24
235.0951 C11H13N3O3+ 2 235.0951 -0.35
236.1029 C11H14N3O3+ 2 236.103 -0.19
243.1128 C14H15N2O2+ 1 243.1128 0.1
245.0796 C12H11N3O3+ 2 245.0795 0.44
246.0873 C12H12N3O3+ 2 246.0873 -0.03
260.1396 C14H18N3O2+ 1 260.1394 1.03
261.1235 C14H17N2O3+ 1 261.1234 0.31
263.0899 C12H13N3O4+ 1 263.0901 -0.65
264.0978 C12H14N3O4+ 1 264.0979 -0.46
276.0975 C13H14N3O4+ 1 276.0979 -1.23
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
53.0022 117458.9 46
53.9975 19726.3 7
55.0179 4470.5 1
56.0495 15212.2 6
57.07 4326 1
58.0651 50196.1 20
65.0386 2796.7 1
67.0542 56210.4 22
68.0255 5030.1 2
69.0698 2505482 999
70.0651 38853.3 15
71.0729 71203.9 28
71.0854 33085.9 13
72.0444 21202.2 8
72.0808 4130.7 1
74.0964 3986.2 1
78.0085 3304.9 1
80.0493 4448.6 1
81.0335 3369.1 1
84.0808 17086.3 6
86.0964 2211751.5 881
90.0338 3367.2 1
92.0493 13794.9 5
94.0525 36802.6 14
94.0651 8147.3 3
95.0363 3806.6 1
97.0648 58962.4 23
104.0494 2902.7 1
105.0447 6032.7 2
106.0653 3477.8 1
107.0366 10246.7 4
107.0603 20063 7
108.0442 7758 3
109.0648 32435.2 12
110.0601 12335.9 4
111.044 4125.1 1
114.0912 4853.5 1
117.0448 8012.1 3
118.0286 3380.1 1
118.0525 14991 5
119.0604 54744.8 21
120.0443 21312.8 8
121.0396 33685.5 13
122.0237 4158.3 1
122.0474 14229.1 5
122.0601 7328.9 2
131.0605 11107.1 4
133.0759 10718 4
134.0474 3757.2 1
135.0555 22584.6 9
137.0347 4786.2 1
137.071 6559.7 2
138.0549 6732.3 2
140.0706 52435.6 20
144.0808 8788.3 3
145.0396 128850.4 51
147.0553 35702.3 14
148.0395 5166.6 2
148.0632 22595.5 9
149.071 304803.7 121
150.0423 13278.3 5
150.0548 6444 2
151.0501 4932.6 1
151.0864 17157.4 6
153.0547 6211.5 2
154.086 16224.5 6
155.0576 18238.3 7
159.0554 24999 9
160.0506 34539.9 13
160.0627 23167.9 9
161.0588 73292.1 29
161.0709 181568.2 72
162.0422 56495.9 22
162.0662 37314.4 14
163.0501 1553890 619
164.0339 9833.1 3
165.0659 34873.1 13
166.0499 4379.7 1
168.0654 50919.9 20
171.0918 13313.9 5
175.0502 457579.6 182
176.058 32142.6 12
176.107 7219.1 2
177.0659 149574.6 59
177.1019 14257.5 5
178.0502 5266 2
178.0612 11665.6 4
179.0451 8041.5 3
180.0655 17118.7 6
183.0919 6006.8 2
184.0995 14946.7 5
185.1071 8720.3 3
186.0664 18002.1 7
186.1154 23711.9 9
187.0742 32845.4 13
187.0864 17702.1 7
187.123 5033.4 2
188.0819 28087.7 11
188.0945 9229.6 3
189.0898 8131.5 3
189.1022 20790.3 8
190.0972 5240.8 2
191.0815 843056.8 336
192.0768 621211 247
193.0608 1595166.9 636
195.0762 3427 1
197.0706 5634.7 2
200.1071 5095.4 2
201.102 4268.1 1
202.1103 4672.7 1
203.0687 12037.5 4
205.0608 5597.5 2
205.0845 8045.8 3
207.0761 28231.9 11
211.086 7407.9 2
212.0948 19612.5 7
213.102 26095.6 10
215.0689 93607.1 37
215.1182 13200.4 5
216.077 51709.8 20
217.0845 57067.5 22
217.1335 50165.7 20
218.0924 977285.9 389
219.1126 84325.6 33
220.0968 12826.2 5
220.1086 14638.5 5
221.0924 14493.3 5
228.0893 13579.8 5
235.0951 63078.5 25
236.1029 27701 11
243.1128 164482 65
245.0796 33271.6 13
246.0873 756473.9 301
260.1396 25999 10
261.1235 97837.7 39
263.0899 6290.7 2
264.0978 30044.8 11
276.0975 5582.7 2
//
