ACCESSION: MSBNK-Eawag-EA293907
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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: splash10-03y0-2900000000-9d5415433e99ae9f2834
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.88
58.0653 C3H8N+ 1 58.0651 2.66
63.0227 C5H3+ 1 63.0229 -3.59
65.0385 C5H5+ 1 65.0386 -0.72
67.0416 C4H5N+ 1 67.0417 -1.2
67.0542 C5H7+ 1 67.0542 -0.4
69.0699 C5H9+ 1 69.0699 0.19
70.065 C4H8N+ 1 70.0651 -1.22
71.073 C4H9N+ 1 71.073 0.97
78.0339 C5H4N+ 1 78.0338 0.83
79.0415 C5H5N+ 1 79.0417 -2.16
80.0493 C5H6N+ 1 80.0495 -2.69
81.0332 C5H5O+ 1 81.0335 -3.72
86.0964 C5H12N+ 1 86.0964 -0.07
88.0182 C6H2N+ 1 88.0182 -0.29
90.0338 C6H4N+ 1 90.0338 -0.39
91.0418 C6H5N+ 1 91.0417 1.31
92.0495 C6H6N+ 1 92.0495 0.05
94.0528 C5H6N2+ 1 94.0525 2.87
105.0447 C6H5N2+ 1 105.0447 0.15
106.0287 C6H4NO+ 1 106.0287 0
106.0656 C7H8N+ 1 106.0651 4
107.0368 C6H5NO+ 1 107.0366 2.47
107.0603 C6H7N2+ 1 107.0604 -0.88
108.0444 C6H6NO+ 1 108.0444 -0.09
109.0649 C7H9O+ 1 109.0648 1.09
110.0602 C6H8NO+ 1 110.06 1.45
111.0443 C6H7O2+ 1 111.0441 2.11
115.0291 C7H3N2+ 1 115.0291 0.22
116.037 C7H4N2+ 1 116.0369 0.95
117.0448 C7H5N2+ 1 117.0447 0.3
118.0525 C7H6N2+ 1 118.0525 -0.25
119.0604 C7H7N2+ 1 119.0604 0.21
120.0443 C7H6NO+ 1 120.0444 -0.83
120.0684 C7H8N2+ 1 120.0682 1.75
121.0395 C6H5N2O+ 1 121.0396 -0.98
122.06 C7H8NO+ 1 122.06 -0.33
123.0679 C7H9NO+ 1 123.0679 -0.12
131.0599 C8H7N2+ 1 131.0604 -3.62
132.0321 C7H4N2O+ 1 132.0318 2.09
132.0561 C7H6N3+ 1 132.0556 3.83
133.0397 C7H5N2O+ 1 133.0396 0.53
133.0759 C8H9N2+ 1 133.076 -1.16
134.0473 C7H6N2O+ 1 134.0475 -0.93
135.0553 C7H7N2O+ 1 135.0553 0.01
140.0706 C7H10NO2+ 1 140.0706 -0.11
144.0317 C8H4N2O+ 1 144.0318 -0.93
144.0807 C10H10N+ 1 144.0808 -0.46
145.0396 C8H5N2O+ 1 145.0396 -0.13
146.0237 C8H4NO2+ 1 146.0237 0.38
146.0475 C8H6N2O+ 1 146.0475 0.11
147.0552 C8H7N2O+ 1 147.0553 -0.88
148.063 C8H8N2O+ 1 148.0631 -0.84
149.0343 C7H5N2O2+ 1 149.0346 -1.97
149.0709 C8H9N2O+ 1 149.0709 -0.26
150.0424 C7H6N2O2+ 1 150.0424 0.21
150.0549 C8H8NO2+ 1 150.055 -0.17
151.0502 C7H7N2O2+ 1 151.0502 0.24
151.0863 C8H11N2O+ 1 151.0866 -1.72
155.0575 C7H9NO3+ 1 155.0577 -1.51
158.0705 C9H8N3+ 1 158.0713 -4.89
159.0551 C9H7N2O+ 1 159.0553 -1.38
159.0795 C9H9N3+ 1 159.0791 2.4
160.0498 C8H6N3O+ 1 160.0505 -4.86
160.0631 C9H8N2O+ 1 160.0631 -0.34
161.0581 C8H7N3O+ 1 161.0584 -1.39
161.0713 C9H9N2O+ 1 161.0709 2.55
162.0424 C8H6N2O2+ 1 162.0424 -0.12
162.066 C8H8N3O+ 1 162.0662 -0.92
163.0502 C8H7N2O2+ 1 163.0502 -0.09
164.034 C8H6NO3+ 1 164.0342 -1.52
165.0657 C8H9N2O2+ 1 165.0659 -1.17
168.0656 C8H10NO3+ 1 168.0655 0.3
171.0922 C11H11N2+ 1 171.0917 3.07
173.0709 C10H9N2O+ 1 173.0709 -0.17
175.0505 C9H7N2O2+ 1 175.0502 1.58
176.0584 C9H8N2O2+ 1 176.058 2.05
177.0659 C9H9N2O2+ 1 177.0659 0.26
179.0451 C8H7N2O3+ 1 179.0451 0.12
184.0991 C12H12N2+ 1 184.0995 -2.39
186.066 C10H8N3O+ 1 186.0662 -1.01
187.074 C10H9N3O+ 1 187.074 -0.12
188.0823 C10H10N3O+ 2 188.0818 2.72
191.0813 C10H11N2O2+ 1 191.0815 -1.02
192.0767 C9H10N3O2+ 1 192.0768 -0.33
193.0609 C9H9N2O3+ 1 193.0608 0.68
197.0706 C12H9N2O+ 1 197.0709 -1.82
204.0894 C11H12N2O2+ 1 204.0893 0.3
212.0942 C13H12N2O+ 1 212.0944 -1.15
215.0689 C11H9N3O2+ 1 215.0689 -0.18
216.0765 C11H10N3O2+ 1 216.0768 -1.17
218.0921 C11H12N3O2+ 1 218.0924 -1.3
230.0928 C14H14O3+ 2 230.0937 -3.98
306.1455 C15H20N3O4+ 1 306.1448 2.05
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
56.0494 128778.6 18
58.0653 56862.4 8
63.0227 89360.9 12
65.0385 348254.4 50
67.0416 80944 11
67.0542 227992.1 33
69.0699 3033355.1 439
70.065 166622.9 24
71.073 576338.2 83
78.0339 72321.9 10
79.0415 213983.4 31
80.0493 164744.6 23
81.0332 68068.3 9
86.0964 6375413.6 924
88.0182 798221.5 115
90.0338 328600.6 47
91.0418 128194.1 18
92.0495 1506242.4 218
94.0528 114259 16
105.0447 343347.8 49
106.0287 121881.4 17
106.0656 86604.9 12
107.0368 115359.2 16
107.0603 873372.2 126
108.0444 330466 47
109.0649 119152.1 17
110.0602 321397.2 46
111.0443 124807.5 18
115.0291 340291.1 49
116.037 102855.2 14
117.0448 1187834 172
118.0525 2015941.3 292
119.0604 1097946.8 159
120.0443 624699 90
120.0684 113107.3 16
121.0395 197874.2 28
122.06 3535571 512
123.0679 310721.1 45
131.0599 223302.5 32
132.0321 120594.6 17
132.0561 50146.7 7
133.0397 431204.3 62
133.0759 275003.5 39
134.0473 198073.2 28
135.0553 469253.5 68
140.0706 1797761.7 260
144.0317 719768.7 104
144.0807 104573.5 15
145.0396 3988593.2 578
146.0237 205102.9 29
146.0475 299682.2 43
147.0552 1005822.8 145
148.063 1207853.7 175
149.0343 315268.2 45
149.0709 804475.2 116
150.0424 122830.1 17
150.0549 123830.5 17
151.0502 66000 9
151.0863 103968.9 15
155.0575 242547.9 35
158.0705 103149.9 14
159.0551 280410.9 40
159.0795 127964.5 18
160.0498 266322.1 38
160.0631 1306351.3 189
161.0581 1261136.8 182
161.0713 1586112.3 229
162.0424 2011763.4 291
162.066 188498.2 27
163.0502 6890878.8 999
164.034 95276.7 13
165.0657 276919.5 40
168.0656 288971.3 41
171.0922 118758 17
173.0709 118102.9 17
175.0505 2877216.6 417
176.0584 172915.4 25
177.0659 481675.5 69
179.0451 107539.4 15
184.0991 77225.5 11
186.066 112053.4 16
187.074 736581.9 106
188.0823 156187.3 22
191.0813 2039306.1 295
192.0767 496887.2 72
193.0609 923754.1 133
197.0706 60730.8 8
204.0894 39936.9 5
212.0942 46032 6
215.0689 556648.9 80
216.0765 111906.2 16
218.0921 663112.8 96
230.0928 75526.8 10
306.1455 74134.6 10
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