ACCESSION: MSBNK-LCSB-LU028003
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 45; 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 7127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7124
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14311089.6875
MS$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$SPLASH: splash10-029g-5590000000-434d05b000dff8591dcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.12
53.9975 C2NO+ 1 53.9974 0.31
56.0494 C3H6N+ 1 56.0495 -0.58
57.0699 C4H9+ 1 57.0699 -0.39
58.0651 C3H8N+ 1 58.0651 -0.45
67.0543 C5H7+ 1 67.0542 1.29
69.0698 C5H9+ 1 69.0699 -0.84
70.065 C4H8N+ 1 70.0651 -1.58
71.0728 C4H9N+ 1 71.073 -1.48
71.0855 C5H11+ 1 71.0855 -0.88
72.0443 C3H6NO+ 1 72.0444 -0.74
72.0807 C4H10N+ 1 72.0808 -1.17
84.0808 C5H10N+ 1 84.0808 0.33
86.0964 C5H12N+ 1 86.0964 -0.41
94.0653 C6H8N+ 1 94.0651 1.55
97.0648 C6H9O+ 2 97.0648 -0.16
109.0647 C7H9O+ 2 109.0648 -0.85
114.0913 C6H12NO+ 1 114.0913 0.06
119.0603 C7H7N2+ 1 119.0604 -0.99
121.0397 C6H5N2O+ 1 121.0396 0.8
145.0394 C8H5N2O+ 1 145.0396 -1.32
147.0554 C8H7N2O+ 1 147.0553 0.81
148.0633 C8H8N2O+ 1 148.0631 1.33
149.0709 C8H9N2O+ 1 149.0709 0.01
151.0869 C8H11N2O+ 1 151.0866 1.87
154.0861 C8H12NO2+ 1 154.0863 -1.05
159.0549 C9H7N2O+ 2 159.0553 -2.5
161.0586 C8H7N3O+ 2 161.0584 1.56
161.0711 C9H9N2O+ 1 161.0709 1.16
162.0421 C8H6N2O2+ 1 162.0424 -1.5
162.066 C8H8N3O+ 2 162.0662 -0.88
163.0502 C8H7N2O2+ 1 163.0502 -0.26
168.0656 C8H10NO3+ 1 168.0655 0.69
175.0502 C9H7N2O2+ 1 175.0502 -0.05
176.0579 C9H8N2O2+ 1 176.058 -0.64
176.1071 C11H14NO+ 1 176.107 0.34
177.0659 C9H9N2O2+ 1 177.0659 0.16
177.1024 C10H13N2O+ 1 177.1022 0.63
178.05 C9H8NO3+ 2 178.0499 0.98
180.0656 C9H10NO3+ 2 180.0655 0.5
185.108 C12H13N2+ 1 185.1073 3.41
186.1151 C12H14N2+ 2 186.1151 -0.28
187.0867 C11H11N2O+ 2 187.0866 0.61
187.123 C12H15N2+ 2 187.123 0.32
189.1024 C11H13N2O+ 1 189.1022 0.97
191.0816 C10H11N2O2+ 1 191.0815 0.41
192.0767 C9H10N3O2+ 2 192.0768 -0.03
193.0608 C9H9N2O3+ 2 193.0608 0.02
195.0762 C9H11N2O3+ 2 195.0764 -1.02
200.1073 C13H14NO+ 2 200.107 1.31
201.102 C12H13N2O+ 2 201.1022 -1.09
205.0606 C10H9N2O3+ 2 205.0608 -0.73
207.0761 C10H11N2O3+ 2 207.0764 -1.41
210.0876 C9H12N3O3+ 2 210.0873 1.32
211.0863 C13H11N2O+ 2 211.0866 -1.44
212.0944 C13H12N2O+ 2 212.0944 -0.19
213.1022 C13H13N2O+ 2 213.1022 -0.31
215.0693 C11H9N3O2+ 2 215.0689 1.64
215.1178 C13H15N2O+ 2 215.1179 -0.32
216.0767 C11H10N3O2+ 2 216.0768 -0.18
217.0845 C11H11N3O2+ 2 217.0846 -0.22
217.1335 C13H17N2O+ 2 217.1335 -0.27
218.0924 C11H12N3O2+ 2 218.0924 -0.2
219.1127 C12H15N2O2+ 1 219.1128 -0.53
220.0966 C12H14NO3+ 2 220.0968 -0.89
220.1081 C11H14N3O2+ 2 220.1081 -0.01
221.0921 C11H13N2O3+ 2 221.0921 0.11
228.089 C13H12N2O2+ 1 228.0893 -1.38
234.16 C13H20N3O+ 1 234.1601 -0.51
235.0951 C11H13N3O3+ 2 235.0951 -0.02
236.1026 C11H14N3O3+ 2 236.103 -1.49
243.1128 C14H15N2O2+ 1 243.1128 0.04
245.0794 C12H11N3O3+ 2 245.0795 -0.31
246.0873 C12H12N3O3+ 2 246.0873 -0.22
260.1393 C14H18N3O2+ 1 260.1394 -0.02
261.1233 C14H17N2O3+ 1 261.1234 -0.27
263.09 C12H13N3O4+ 1 263.0901 -0.19
264.0978 C12H14N3O4+ 1 264.0979 -0.46
278.1498 C14H20N3O3+ 1 278.1499 -0.45
288.1344 C15H18N3O3+ 1 288.1343 0.36
306.1448 C15H20N3O4+ 1 306.1448 -0.17
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0022 36864.9 15
53.9975 6898.2 2
56.0494 2923.3 1
57.0699 5847.9 2
58.0651 79208 33
67.0543 16689.8 7
69.0698 2011270 852
70.065 17932.1 7
71.0728 22191.5 9
71.0855 45820.1 19
72.0443 4922.6 2
72.0807 6763.1 2
84.0808 15768.3 6
86.0964 2112778.2 895
94.0653 3238 1
97.0648 121052 51
109.0647 9019.9 3
114.0913 24541.2 10
119.0603 5353.9 2
121.0397 3384.2 1
145.0394 4707.4 1
147.0554 3645.1 1
148.0633 5629.6 2
149.0709 300684.2 127
151.0869 5364.7 2
154.0861 10993.7 4
159.0549 9500.8 4
161.0586 6136.2 2
161.0711 15969.9 6
162.0421 4041.7 1
162.066 7055 2
163.0502 331882.5 140
168.0656 2953.3 1
175.0502 99067.7 41
176.0579 4996.3 2
176.1071 11832 5
177.0659 24305.9 10
177.1024 19725.2 8
178.05 3936.3 1
180.0656 11490.8 4
185.108 4200.9 1
186.1151 8339.8 3
187.0867 21655.8 9
187.123 5756.9 2
189.1024 6610.1 2
191.0816 287811.4 121
192.0767 741889.4 314
193.0608 2357315.2 999
195.0762 7776.9 3
200.1073 7420.8 3
201.102 3167.7 1
205.0606 13952.3 5
207.0761 8250.1 3
210.0876 14919.9 6
211.0863 3463.4 1
212.0944 3787.2 1
213.1022 12469.2 5
215.0693 7733.7 3
215.1178 7911.1 3
216.0767 10565.2 4
217.0845 28111.3 11
217.1335 361973.5 153
218.0924 753868.1 319
219.1127 145057.1 61
220.0966 33770.3 14
220.1081 70506 29
221.0921 28414.8 12
228.089 4008.4 1
234.16 9946.8 4
235.0951 88028.4 37
236.1026 19461.2 8
243.1128 480309.8 203
245.0794 62090.4 26
246.0873 1915309.8 811
260.1393 383420.8 162
261.1233 1811487.1 767
263.09 75937.6 32
264.0978 721075.3 305
278.1498 181069.2 76
288.1344 23788 10
306.1448 370193.9 156
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