ACCESSION: MSBNK-Eawag-EA293913
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2939
CH$NAME: Imazamox
CH$NAME: 2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)-5-(methoxymethyl)nicotinic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H19N3O4
CH$EXACT_MASS: 305.1376
CH$SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
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
114311-32-9
CH$LINK: PUBCHEM
CID:86137
CH$LINK: INCHIKEY
NUPJIGQFXCQJBK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77711
CH$LINK: COMPTOX
DTXSID3034664
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 306.1456
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03dr-2900000000-d81fa37b1daf94b8db61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
63.0231 C5H3+ 1 63.0229 2.91
65.0386 C5H5+ 1 65.0386 -0.41
67.0543 C5H7+ 1 67.0542 0.8
69.0699 C5H9+ 1 69.0699 0.19
70.0652 C4H8N+ 1 70.0651 0.78
71.073 C4H9N+ 1 71.073 0.27
78.0338 C5H4N+ 1 78.0338 -0.33
79.0416 C5H5N+ 1 79.0417 -0.51
80.0495 C5H6N+ 1 80.0495 0.93
81.0333 C5H5O+ 1 81.0335 -1.74
86.0964 C5H12N+ 1 86.0964 0.05
88.0182 C6H2N+ 1 88.0182 -0.06
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.65
92.0495 C6H6N+ 1 92.0495 -0.06
94.0525 C5H6N2+ 1 94.0525 -0.31
94.065 C6H8N+ 1 94.0651 -1.23
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0288 C6H4NO+ 1 106.0287 0.75
106.0653 C7H8N+ 1 106.0651 1.64
107.0367 C6H5NO+ 1 107.0366 1.73
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0444 C6H6NO+ 1 108.0444 0.46
110.0601 C6H8NO+ 1 110.06 0.36
111.0442 C6H7O2+ 1 111.0441 1.03
115.029 C7H3N2+ 1 115.0291 -0.91
116.037 C7H4N2+ 1 116.0369 0.43
117.0447 C7H5N2+ 1 117.0447 -0.21
118.0526 C7H6N2+ 1 118.0525 0.17
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0444 C7H6NO+ 1 120.0444 0.41
120.0679 C7H8N2+ 1 120.0682 -2.41
121.0396 C6H5N2O+ 1 121.0396 0.01
122.06 C7H8NO+ 1 122.06 -0.25
123.0679 C7H9NO+ 1 123.0679 0.44
131.0603 C8H7N2+ 1 131.0604 -0.34
132.0318 C7H4N2O+ 1 132.0318 -0.18
132.055 C7H6N3+ 1 132.0556 -4.95
133.0396 C7H5N2O+ 1 133.0396 -0.22
133.0759 C8H9N2+ 1 133.076 -0.64
134.0474 C7H6N2O+ 1 134.0475 -0.63
135.0553 C7H7N2O+ 1 135.0553 -0.14
140.0706 C7H10NO2+ 1 140.0706 -0.18
144.0318 C8H4N2O+ 1 144.0318 0.04
144.0806 C10H10N+ 1 144.0808 -1.29
145.0396 C8H5N2O+ 1 145.0396 -0.13
146.0237 C8H4NO2+ 1 146.0237 0.17
146.0472 C8H6N2O+ 1 146.0475 -1.47
147.0552 C8H7N2O+ 1 147.0553 -0.47
148.063 C8H8N2O+ 1 148.0631 -0.5
149.0345 C7H5N2O2+ 1 149.0346 -0.23
149.0709 C8H9N2O+ 1 149.0709 -0.33
150.0426 C7H6N2O2+ 1 150.0424 1.21
150.055 C8H8NO2+ 1 150.055 0.37
151.05 C7H7N2O2+ 1 151.0502 -1.08
151.0865 C8H11N2O+ 1 151.0866 -0.26
155.0577 C7H9NO3+ 1 155.0577 -0.03
158.0717 C9H8N3+ 1 158.0713 2.63
159.0552 C9H7N2O+ 1 159.0553 -0.5
159.0793 C9H9N3+ 1 159.0791 1.45
160.0508 C8H6N3O+ 1 160.0505 1.57
160.0631 C9H8N2O+ 1 160.0631 -0.09
161.0584 C8H7N3O+ 1 161.0584 0.41
161.0709 C9H9N2O+ 1 161.0709 -0.37
162.0424 C8H6N2O2+ 1 162.0424 -0.12
162.0661 C8H8N3O+ 1 162.0662 -0.67
163.0501 C8H7N2O2+ 1 163.0502 -0.39
164.035 C8H6NO3+ 1 164.0342 4.58
165.066 C8H9N2O2+ 1 165.0659 0.7
168.0656 C8H10NO3+ 1 168.0655 0.6
171.0918 C11H11N2+ 1 171.0917 1.02
173.0708 C10H9N2O+ 1 173.0709 -0.92
175.0501 C9H7N2O2+ 1 175.0502 -0.36
175.0613 C8H7N4O+ 1 175.0614 -0.67
176.0581 C9H8N2O2+ 1 176.058 0.35
177.0657 C9H9N2O2+ 1 177.0659 -0.81
179.045 C8H7N2O3+ 1 179.0451 -0.89
184.099 C12H12N2+ 1 184.0995 -2.88
186.0662 C10H8N3O+ 1 186.0662 -0.1
187.0741 C10H9N3O+ 1 187.074 0.3
188.0812 C10H10N3O+ 1 188.0818 -3.55
188.0951 C11H12N2O+ 1 188.0944 3.86
191.0815 C10H11N2O2+ 1 191.0815 -0.23
192.0767 C9H10N3O2+ 1 192.0768 -0.38
193.0608 C9H9N2O3+ 1 193.0608 0.16
203.0688 C10H9N3O2+ 1 203.0689 -0.38
215.0687 C11H9N3O2+ 1 215.0689 -0.83
216.0759 C11H10N3O2+ 1 216.0768 -4.13
218.0923 C11H12N3O2+ 1 218.0924 -0.56
230.0931 C14H14O3+ 2 230.0937 -2.98
246.0865 C12H12N3O3+ 1 246.0873 -3.53
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
56.0495 69706.3 15
63.0231 55018.4 11
65.0386 248941.1 53
67.0543 134116.3 28
69.0699 1893312.6 408
70.0652 129396.3 27
71.073 411501.9 88
78.0338 130526.6 28
79.0416 176933 38
80.0495 115623.6 24
81.0333 46705 10
86.0964 4328600.2 933
88.0182 550156.1 118
90.0339 173416.8 37
91.0417 41417.2 8
92.0495 945960.2 203
94.0525 51938.6 11
94.065 32872.8 7
105.0447 215423.9 46
106.0288 66219.2 14
106.0653 60824.4 13
107.0367 101672.7 21
107.0603 588640.1 126
108.0444 194444.6 41
110.0601 181409.2 39
111.0442 83461.1 17
115.029 215984.9 46
116.037 67658.3 14
117.0447 764497.1 164
118.0526 1081566.1 233
119.0603 721697.3 155
120.0444 357828.3 77
120.0679 40222.7 8
121.0396 99507.4 21
122.06 2361085.9 508
123.0679 217553.4 46
131.0603 152467 32
132.0318 101777.6 21
132.055 44489.5 9
133.0396 236100 50
133.0759 163981.5 35
134.0474 172978 37
135.0553 281674.9 60
140.0706 1227415.1 264
144.0318 490624.9 105
144.0806 37393 8
145.0396 2726595 587
146.0237 141239.6 30
146.0472 213644.1 46
147.0552 660564.3 142
148.063 737484.6 158
149.0345 187490 40
149.0709 513382.1 110
150.0426 93384.9 20
150.055 103615.5 22
151.05 54826.6 11
151.0865 54736.7 11
155.0577 159057.5 34
158.0717 60159.9 12
159.0552 178335.5 38
159.0793 68655.3 14
160.0508 138063.2 29
160.0631 781156.5 168
161.0584 856221 184
161.0709 1113104.5 239
162.0424 1386855.6 298
162.0661 152630.4 32
163.0501 4634577.2 999
164.035 43302.5 9
165.066 256493.7 55
168.0656 94993.3 20
171.0918 59734.5 12
173.0708 80369.8 17
175.0501 2034065.6 438
175.0613 401249.9 86
176.0581 146660.4 31
177.0657 287183.4 61
179.045 88200 19
184.099 61711.7 13
186.0662 41803.3 9
187.0741 487956.2 105
188.0812 73336.3 15
188.0951 62489.2 13
191.0815 1350830.4 291
192.0767 350993.2 75
193.0608 616818.6 132
203.0688 83386.5 17
215.0687 336709.2 72
216.0759 86405.6 18
218.0923 337684.5 72
230.0931 56397.7 12
246.0865 163004.9 35
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