ACCESSION: MSBNK-Eawag-EA293904
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-03di-1291000000-ec01f20a9989c29a93ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.8
69.0699 C5H9+ 1 69.0699 0.48
86.0965 C5H12N+ 1 86.0964 0.86
97.0649 C6H9O+ 1 97.0648 0.6
114.0917 C6H12NO+ 1 114.0913 3.15
149.071 C8H9N2O+ 1 149.0709 0.07
163.0502 C8H7N2O2+ 1 163.0502 -0.02
175.0502 C9H7N2O2+ 1 175.0502 0.15
176.1067 C11H14NO+ 1 176.107 -1.54
177.1021 C10H13N2O+ 1 177.1022 -0.96
187.0861 C11H11N2O+ 1 187.0866 -2.78
191.0815 C10H11N2O2+ 1 191.0815 -0.13
192.0768 C9H10N3O2+ 1 192.0768 0.4
193.0608 C9H9N2O3+ 1 193.0608 0.11
195.0768 C9H11N2O3+ 1 195.0764 1.75
205.0604 C10H9N2O3+ 1 205.0608 -1.8
210.0874 C9H12N3O3+ 1 210.0873 0.44
217.1336 C13H17N2O+ 1 217.1335 0.23
218.0923 C11H12N3O2+ 1 218.0924 -0.33
219.1126 C12H15N2O2+ 1 219.1128 -0.79
220.1076 C11H14N3O2+ 1 220.1081 -2.19
221.0922 C11H13N2O3+ 1 221.0921 0.59
234.1597 C13H20N3O+ 1 234.1601 -1.66
235.0951 C11H13N3O3+ 1 235.0951 -0.35
236.1026 C11H14N3O3+ 1 236.103 -1.68
243.1128 C14H15N2O2+ 1 243.1128 -0.18
245.0794 C12H11N3O3+ 1 245.0795 -0.21
246.0875 C12H12N3O3+ 2 246.0873 0.62
260.1395 C14H18N3O2+ 1 260.1394 0.68
261.1235 C14H17N2O3+ 1 261.1234 0.54
262.1545 C14H20N3O2+ 1 262.155 -2
263.09 C12H13N3O4+ 1 263.0901 -0.37
264.0979 C12H14N3O4+ 1 264.0979 -0.01
278.1498 C14H20N3O3+ 1 278.1499 -0.35
288.1341 C15H18N3O3+ 1 288.1343 -0.55
306.145 C15H20N3O4+ 1 306.1448 0.51
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0652 152256.1 4
69.0699 3271106.2 103
86.0965 12436437.7 395
97.0649 512332.5 16
114.0917 161724.9 5
149.071 2232504.7 70
163.0502 1499527.7 47
175.0502 533748.5 16
176.1067 152070.2 4
177.1021 73685.6 2
187.0861 184792.4 5
191.0815 1417600.3 45
192.0768 4479015.3 142
193.0608 17082670.6 542
195.0768 132244.4 4
205.0604 135239.6 4
210.0874 265320.7 8
217.1336 4106395.3 130
218.0923 4015113.1 127
219.1126 1086447.3 34
220.1076 792418.7 25
221.0922 244239 7
234.1597 245764.3 7
235.0951 1042921.1 33
236.1026 79259.2 2
243.1128 3198680.1 101
245.0794 589862.8 18
246.0875 18615988.6 591
260.1395 7553816.4 240
261.1235 31435390 999
262.1545 167126.6 5
263.09 1276298.1 40
264.0979 15281996.5 485
278.1498 6264912.1 199
288.1341 830889.8 26
306.145 15520918.6 493
//
