ACCESSION: MSBNK-Eawag-EA293912
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-029f-2910000000-d423481eed4e54e6ebab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.71
63.0228 C5H3+ 1 63.0229 -2.8
65.0388 C5H5+ 1 65.0386 3.44
67.0415 C4H5N+ 1 67.0417 -1.8
67.0543 C5H7+ 1 67.0542 0.8
69.0699 C5H9+ 1 69.0699 0.19
70.0652 C4H8N+ 1 70.0651 0.92
71.0729 C4H9N+ 1 71.073 -0.29
79.0416 C5H5N+ 1 79.0417 -1.27
79.0542 C6H7+ 1 79.0542 -0.59
86.0965 C5H12N+ 1 86.0964 0.4
88.0181 C6H2N+ 1 88.0182 -0.52
92.0495 C6H6N+ 1 92.0495 0.05
94.0527 C5H6N2+ 1 94.0525 1.6
97.0646 C6H9O+ 1 97.0648 -1.77
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0291 C6H4NO+ 1 106.0287 3.21
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0442 C6H6NO+ 1 108.0444 -1.48
109.0649 C7H9O+ 1 109.0648 1.18
111.044 C6H7O2+ 1 111.0441 -0.23
115.0291 C7H3N2+ 1 115.0291 0.31
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0526 C7H6N2+ 1 118.0525 0.6
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0443 C7H6NO+ 1 120.0444 -0.59
121.0395 C6H5N2O+ 1 121.0396 -1.32
122.06 C7H8NO+ 1 122.06 -0.17
123.0678 C7H9NO+ 1 123.0679 -0.61
131.0604 C8H7N2+ 1 131.0604 0.27
134.0473 C7H6N2O+ 1 134.0475 -1.23
135.0553 C7H7N2O+ 1 135.0553 -0.29
140.0706 C7H10NO2+ 1 140.0706 -0.32
144.032 C8H4N2O+ 1 144.0318 1.57
144.0804 C10H10N+ 1 144.0808 -2.47
145.0396 C8H5N2O+ 1 145.0396 -0.27
146.0235 C8H4NO2+ 1 146.0237 -1.2
146.0481 C8H6N2O+ 1 146.0475 4.28
147.0552 C8H7N2O+ 1 147.0553 -0.4
148.0631 C8H8N2O+ 1 148.0631 -0.3
149.0344 C7H5N2O2+ 1 149.0346 -0.97
149.0709 C8H9N2O+ 1 149.0709 -0.2
150.0424 C7H6N2O2+ 1 150.0424 -0.13
150.0548 C8H8NO2+ 1 150.055 -1.23
151.0866 C8H11N2O+ 1 151.0866 -0.13
155.0576 C7H9NO3+ 1 155.0577 -0.8
159.0552 C9H7N2O+ 1 159.0553 -0.75
159.0795 C9H9N3+ 1 159.0791 2.27
160.0505 C8H6N3O+ 1 160.0505 -0.43
160.0631 C9H8N2O+ 1 160.0631 -0.34
161.0583 C8H7N3O+ 1 161.0584 -0.08
161.0709 C9H9N2O+ 1 161.0709 -0.49
162.0424 C8H6N2O2+ 1 162.0424 0.07
162.0661 C8H8N3O+ 1 162.0662 -0.3
163.0502 C8H7N2O2+ 1 163.0502 -0.02
165.066 C8H9N2O2+ 1 165.0659 0.76
168.0654 C8H10NO3+ 1 168.0655 -0.83
175.0502 C9H7N2O2+ 1 175.0502 -0.25
175.0613 C8H7N4O+ 1 175.0614 -0.9
176.0581 C9H8N2O2+ 1 176.058 0.57
177.0658 C9H9N2O2+ 1 177.0659 -0.59
179.0447 C8H7N2O3+ 1 179.0451 -2.17
186.066 C10H8N3O+ 1 186.0662 -1.17
187.074 C10H9N3O+ 1 187.074 -0.02
188.0817 C10H10N3O+ 1 188.0818 -0.58
188.0945 C11H12N2O+ 1 188.0944 0.24
189.1019 C11H13N2O+ 1 189.1022 -1.8
191.0815 C10H11N2O2+ 1 191.0815 -0.13
192.0767 C9H10N3O2+ 1 192.0768 -0.33
193.0607 C9H9N2O3+ 1 193.0608 -0.46
197.0713 C12H9N2O+ 1 197.0709 1.78
203.0693 C10H9N3O2+ 1 203.0689 1.59
212.0945 C13H12N2O+ 1 212.0944 0.31
213.1025 C13H13N2O+ 1 213.1022 1.36
215.069 C11H9N3O2+ 1 215.0689 0.2
216.0768 C11H10N3O2+ 1 216.0768 0.03
217.0849 C11H11N3O2+ 2 217.0846 1.3
217.1345 C13H17N2O+ 1 217.1335 4.52
218.0923 C11H12N3O2+ 1 218.0924 -0.43
219.1125 C12H15N2O2+ 1 219.1128 -1.16
230.0933 C14H14O3+ 2 230.0937 -1.98
235.0956 C11H13N3O3+ 2 235.0951 2.12
236.1034 C11H14N3O3+ 2 236.103 1.62
243.1137 C14H15N2O2+ 1 243.1128 3.48
245.0789 C12H11N3O3+ 1 245.0795 -2.5
246.0873 C12H12N3O3+ 1 246.0873 -0.11
264.1013 C15H12N4O+ 1 264.1006 2.64
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
58.0649 37105.6 4
63.0228 32670.2 4
65.0388 63531.1 7
67.0415 39199.8 4
67.0543 107098.4 13
69.0699 2835212.6 355
70.0652 35087.8 4
71.0729 121504.4 15
79.0416 59528.1 7
79.0542 49834.8 6
86.0965 7076269.7 887
88.0181 75693.7 9
92.0495 344313.7 43
94.0527 85573.4 10
97.0646 45294.8 5
105.0447 79092.8 9
106.0291 36799.6 4
107.0604 224482.1 28
108.0442 77836.4 9
109.0649 85502.3 10
111.044 45461.2 5
115.0291 65499 8
117.0447 250709.3 31
118.0526 294894.2 36
119.0603 429205.3 53
120.0443 199469.4 25
121.0395 114962.2 14
122.06 998908.4 125
123.0678 151469.6 18
131.0604 67598.7 8
134.0473 76658 9
135.0553 163543.1 20
140.0706 432702.1 54
144.032 58640.5 7
144.0804 47302.9 5
145.0396 1730244.3 216
146.0235 70949.1 8
146.0481 50552.1 6
147.0552 453736.7 56
148.0631 763575 95
149.0344 110759 13
149.0709 1167663.1 146
150.0424 56088.1 7
150.0548 126634 15
151.0866 106605.3 13
155.0576 109719.5 13
159.0552 154117.7 19
159.0795 65307.1 8
160.0505 193588 24
160.0631 332962.4 41
161.0583 616634.5 77
161.0709 1043759.1 130
162.0424 786613.6 98
162.0661 188282.8 23
163.0502 7966157.6 999
165.066 143872.4 18
168.0654 281429.5 35
175.0502 3318564.4 416
175.0613 180463.7 22
176.0581 83806.6 10
177.0658 752482 94
179.0447 47467.2 5
186.066 74495.8 9
187.074 409695.6 51
188.0817 166978 20
188.0945 102568.5 12
189.1019 88221.6 11
191.0815 3494396.4 438
192.0767 1554927.6 194
193.0607 3533420.5 443
197.0713 38404.1 4
203.0693 60696.5 7
212.0945 90995.9 11
213.1025 48126.9 6
215.069 672519.6 84
216.0768 233053.7 29
217.0849 91563.9 11
217.1345 77161.1 9
218.0923 2901248.1 363
219.1125 129186.1 16
230.0933 38324.3 4
235.0956 133766.7 16
236.1034 34361.5 4
243.1137 130954 16
245.0789 65936.8 8
246.0873 1555969.8 195
264.1013 51959.8 6
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