ACCESSION: MSBNK-Eawag-EA293906
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-029f-2910000000-35b7004e9611ac603c33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.45
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.34
70.0651 C4H8N+ 1 70.0651 -0.94
71.073 C4H9N+ 1 71.073 0.69
79.0417 C5H5N+ 1 79.0417 0.25
79.0543 C6H7+ 1 79.0542 0.93
84.0806 C5H10N+ 1 84.0808 -2.57
86.0965 C5H12N+ 1 86.0964 0.28
88.018 C6H2N+ 1 88.0182 -2.33
90.0338 C6H4N+ 1 90.0338 -0.17
92.0495 C6H6N+ 1 92.0495 0.37
94.0522 C5H6N2+ 1 94.0525 -3.29
97.0648 C6H9O+ 1 97.0648 -0.32
105.045 C6H5N2+ 1 105.0447 2.72
106.0285 C6H4NO+ 1 106.0287 -1.89
107.0367 C6H5NO+ 1 107.0366 0.98
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0441 C6H6NO+ 1 108.0444 -2.32
109.0647 C7H9O+ 1 109.0648 -0.84
110.0601 C6H8NO+ 1 110.06 0.09
111.0439 C6H7O2+ 1 111.0441 -1.76
115.0286 C7H3N2+ 1 115.0291 -4.04
117.0446 C7H5N2+ 1 117.0447 -1.32
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0604 C7H7N2+ 1 119.0604 -0.12
120.0444 C7H6NO+ 1 120.0444 0.33
121.0397 C6H5N2O+ 1 121.0396 0.75
122.0601 C7H8NO+ 1 122.06 0.24
123.0681 C7H9NO+ 1 123.0679 1.83
131.0606 C8H7N2+ 1 131.0604 1.49
132.0312 C7H4N2O+ 1 132.0318 -4.35
133.0399 C7H5N2O+ 1 133.0396 2.11
133.0759 C8H9N2+ 1 133.076 -0.64
134.0473 C7H6N2O+ 1 134.0475 -0.85
135.0554 C7H7N2O+ 1 135.0553 0.45
140.0707 C7H10NO2+ 1 140.0706 0.32
144.0317 C8H4N2O+ 1 144.0318 -0.79
144.0807 C10H10N+ 1 144.0808 -0.18
145.0396 C8H5N2O+ 1 145.0396 -0.27
146.0239 C8H4NO2+ 1 146.0237 1.54
147.0553 C8H7N2O+ 1 147.0553 -0.27
148.063 C8H8N2O+ 1 148.0631 -0.7
149.035 C7H5N2O2+ 1 149.0346 3.06
149.0709 C8H9N2O+ 1 149.0709 -0.2
150.042 C7H6N2O2+ 1 150.0424 -2.26
150.0551 C8H8NO2+ 1 150.055 0.7
151.087 C8H11N2O+ 1 151.0866 2.39
158.0709 C9H8N3+ 1 158.0713 -2.49
159.0552 C9H7N2O+ 1 159.0553 -0.62
159.0791 C9H9N3+ 1 159.0791 0.01
160.0505 C8H6N3O+ 1 160.0505 -0.55
160.0633 C9H8N2O+ 1 160.0631 1.22
161.058 C8H7N3O+ 1 161.0584 -2.26
161.071 C9H9N2O+ 1 161.0709 0.56
162.0424 C8H6N2O2+ 1 162.0424 0.19
162.0661 C8H8N3O+ 1 162.0662 -0.42
163.0503 C8H7N2O2+ 1 163.0502 0.28
165.066 C8H9N2O2+ 1 165.0659 0.7
168.0654 C8H10NO3+ 1 168.0655 -0.53
171.0916 C11H11N2+ 1 171.0917 -0.32
175.0503 C9H7N2O2+ 1 175.0502 0.43
176.0581 C9H8N2O2+ 1 176.058 0.63
177.0658 C9H9N2O2+ 1 177.0659 -0.53
180.065 C9H10NO3+ 1 180.0655 -2.94
184.0991 C12H12N2+ 1 184.0995 -2.06
186.0658 C10H8N3O+ 1 186.0662 -2.3
187.074 C10H9N3O+ 1 187.074 -0.07
188.0822 C10H10N3O+ 1 188.0818 1.71
191.0815 C10H11N2O2+ 1 191.0815 -0.13
192.0768 C9H10N3O2+ 1 192.0768 0.09
193.0607 C9H9N2O3+ 1 193.0608 -0.46
203.0694 C10H9N3O2+ 2 203.0689 2.47
212.0952 C13H12N2O+ 1 212.0944 3.7
213.1017 C13H13N2O+ 1 213.1022 -2.72
215.0688 C11H9N3O2+ 1 215.0689 -0.59
216.0766 C11H10N3O2+ 1 216.0768 -0.52
217.0845 C11H11N3O2+ 1 217.0846 -0.45
218.0923 C11H12N3O2+ 1 218.0924 -0.33
219.1132 C12H15N2O2+ 1 219.1128 1.72
220.0974 C12H14NO3+ 1 220.0968 2.55
230.0944 C14H14O3+ 1 230.0937 3.02
235.0945 C11H13N3O3+ 1 235.0951 -2.65
243.1123 C14H15N2O2+ 1 243.1128 -1.95
245.0789 C12H11N3O3+ 1 245.0795 -2.58
246.0873 C12H12N3O3+ 1 246.0873 -0.23
260.1403 C14H18N3O2+ 1 260.1394 3.64
261.1323 C10H19N3O5+ 1 261.1319 1.6
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
58.0652 64693.4 4
65.0386 69506 5
67.0542 213794.1 16
69.0699 4544905.9 350
70.0651 81276.4 6
71.073 208637.2 16
79.0417 71866.5 5
79.0543 76501.1 5
84.0806 62090.1 4
86.0965 11883637.8 916
88.018 92796.5 7
90.0338 76691 5
92.0495 491132.8 37
94.0522 106982.2 8
97.0648 118065.7 9
105.045 109202.6 8
106.0285 57666.5 4
107.0367 67284.1 5
107.0604 482022.5 37
108.0441 124143.8 9
109.0647 153972.7 11
110.0601 153368.3 11
111.0439 104708.3 8
115.0286 91535.7 7
117.0446 378094.5 29
118.0525 579470 44
119.0604 767642.1 59
120.0444 334868 25
121.0397 177764.7 13
122.0601 1715122.7 132
123.0681 207348.7 15
131.0606 124384.1 9
132.0312 59755.2 4
133.0399 108871.9 8
133.0759 72679.8 5
134.0473 163169.9 12
135.0554 258517 19
140.0707 780526.1 60
144.0317 126200.9 9
144.0807 77210.9 5
145.0396 2790574.6 215
146.0239 121328.2 9
147.0553 696628.5 53
148.063 1331586 102
149.035 150262.9 11
149.0709 1808425.9 139
150.042 91032.8 7
150.0551 195034.6 15
151.087 113708.8 8
158.0709 71258 5
159.0552 282144.5 21
159.0791 98618.9 7
160.0505 379699.8 29
160.0633 514038.3 39
161.058 910990 70
161.071 1764757 136
162.0424 1311906.9 101
162.0661 269370.9 20
163.0503 12953984.4 999
165.066 322593 24
168.0654 473442.6 36
171.0916 110733.7 8
175.0503 5116509.3 394
176.0581 222905 17
177.0658 1345550.7 103
180.065 71379.3 5
184.0991 146215.5 11
186.0658 119380.2 9
187.074 844877.8 65
188.0822 410588.9 31
191.0815 5643729.3 435
192.0768 2630091.9 202
193.0607 6062847.7 467
203.0694 206239 15
212.0952 136111.5 10
213.1017 69461.6 5
215.0688 1143547 88
216.0766 454170.2 35
217.0845 220690.2 17
218.0923 4524384 348
219.1132 284199.7 21
220.0974 83905.1 6
230.0944 79464.9 6
235.0945 277976.2 21
243.1123 284932.1 21
245.0789 150006.3 11
246.0873 2508932.5 193
260.1403 100930.5 7
261.1323 63083.4 4
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