ACCESSION: MSBNK-Eawag-EA293911
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00ko-3960000000-7f1a14794cb5393c053b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.42
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.77
71.0728 C4H9N+ 1 71.073 -1.98
86.0965 C5H12N+ 1 86.0964 0.75
97.0648 C6H9O+ 1 97.0648 -0.01
109.0649 C7H9O+ 1 109.0648 0.72
114.0918 C6H12NO+ 1 114.0913 3.68
118.0528 C7H6N2+ 1 118.0525 2.29
119.0604 C7H7N2+ 1 119.0604 -0.04
120.0447 C7H6NO+ 1 120.0444 2.25
121.0393 C6H5N2O+ 1 121.0396 -2.72
122.06 C7H8NO+ 1 122.06 -0.25
135.0547 C7H7N2O+ 1 135.0553 -4.66
140.0707 C7H10NO2+ 1 140.0706 0.39
145.0396 C8H5N2O+ 1 145.0396 0.07
147.0551 C8H7N2O+ 1 147.0553 -1.29
148.0631 C8H8N2O+ 1 148.0631 0.17
149.071 C8H9N2O+ 1 149.0709 0.14
150.0428 C7H6N2O2+ 1 150.0424 3.01
150.0548 C8H8NO2+ 1 150.055 -0.97
151.0866 C8H11N2O+ 1 151.0866 -0.13
159.0552 C9H7N2O+ 1 159.0553 -0.56
160.0508 C8H6N3O+ 1 160.0505 1.57
161.0585 C8H7N3O+ 1 161.0584 1.16
161.071 C9H9N2O+ 1 161.0709 0.07
162.0423 C8H6N2O2+ 1 162.0424 -0.36
162.0661 C8H8N3O+ 1 162.0662 -0.42
163.0502 C8H7N2O2+ 1 163.0502 0.1
165.0655 C8H9N2O2+ 1 165.0659 -2.14
168.0654 C8H10NO3+ 1 168.0655 -0.83
175.0502 C9H7N2O2+ 1 175.0502 0.15
177.0659 C9H9N2O2+ 1 177.0659 0.03
177.1022 C10H13N2O+ 1 177.1022 -0.39
180.0653 C9H10NO3+ 1 180.0655 -1.11
187.0739 C10H9N3O+ 1 187.074 -0.5
187.0868 C11H11N2O+ 1 187.0866 1.13
188.0819 C10H10N3O+ 1 188.0818 0.49
189.1019 C11H13N2O+ 1 189.1022 -1.85
191.0816 C10H11N2O2+ 1 191.0815 0.35
192.0768 C9H10N3O2+ 1 192.0768 0.14
193.0609 C9H9N2O3+ 1 193.0608 0.47
195.0766 C9H11N2O3+ 1 195.0764 0.78
203.0686 C10H9N3O2+ 1 203.0689 -1.52
204.089 C11H12N2O2+ 1 204.0893 -1.47
205.0609 C10H9N2O3+ 1 205.0608 0.49
212.094 C13H12N2O+ 1 212.0944 -1.86
213.1024 C13H13N2O+ 1 213.1022 0.61
215.0689 C11H9N3O2+ 1 215.0689 0.01
216.077 C11H10N3O2+ 1 216.0768 0.96
217.0845 C11H11N3O2+ 1 217.0846 -0.5
217.1335 C13H17N2O+ 1 217.1335 -0.09
218.0925 C11H12N3O2+ 1 218.0924 0.31
219.1128 C12H15N2O2+ 1 219.1128 0.12
220.0968 C12H14NO3+ 1 220.0968 0.14
220.1079 C11H14N3O2+ 1 220.1081 -0.47
221.0918 C11H13N2O3+ 1 221.0921 -1.12
228.0894 C13H12N2O2+ 1 228.0893 0.49
235.0951 C11H13N3O3+ 1 235.0951 -0.18
243.1129 C14H15N2O2+ 1 243.1128 0.48
245.0793 C12H11N3O3+ 1 245.0795 -0.62
246.0874 C12H12N3O3+ 1 246.0873 0.17
260.139 C14H18N3O2+ 1 260.1394 -1.4
261.1233 C14H17N2O3+ 1 261.1234 -0.34
263.09 C12H13N3O4+ 1 263.0901 -0.29
264.0979 C12H14N3O4+ 1 264.0979 0.07
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
58.0652 88209.5 6
67.0542 125258.2 9
69.0699 4075963 307
71.0728 37001.1 2
86.0965 10837759.9 818
97.0648 281677.6 21
109.0649 48085.1 3
114.0918 35058.3 2
118.0528 41767.9 3
119.0604 107018.5 8
120.0447 38742.4 2
121.0393 61250.9 4
122.06 189026.4 14
135.0547 34027.3 2
140.0707 51396.9 3
145.0396 348750.3 26
147.0551 95778.5 7
148.0631 490249 37
149.071 1860098.7 140
150.0428 46685.7 3
150.0548 62834.1 4
151.0866 58416.6 4
159.0552 86186.9 6
160.0508 60208.3 4
161.0585 188749.4 14
161.071 354842.5 26
162.0423 199235 15
162.0661 95550.4 7
163.0502 6156770.9 465
165.0655 54145.3 4
168.0654 81600.7 6
175.0502 1881584.7 142
177.0659 631071.4 47
177.1022 108660.9 8
180.0653 95732.1 7
187.0739 121802.3 9
187.0868 98573.5 7
188.0819 87218 6
189.1019 77596.2 5
191.0816 3634720.8 274
192.0768 4661634.6 352
193.0609 13224935.3 999
195.0766 36198.5 2
203.0686 74006.2 5
204.089 34132.6 2
205.0609 60494.2 4
212.094 111468 8
213.1024 78293.1 5
215.0689 300549.7 22
216.077 242778.1 18
217.0845 309634.1 23
217.1335 608992.6 46
218.0925 8320806.2 628
219.1128 732154.4 55
220.0968 136299 10
220.1079 252947.4 19
221.0918 160007 12
228.0894 38451.8 2
235.0951 639807.3 48
243.1129 1536028.6 116
245.0793 542667.7 40
246.0874 8766970.8 662
260.139 633767.2 47
261.1233 2646117.4 199
263.09 299481.6 22
264.0979 1022486 77
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