ACCESSION: MSBNK-Eawag-EA293901
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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-0090000000-f3cad24835540063624a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0913 C6H12NO+ 1 114.0913 -0.53
149.071 C8H9N2O+ 1 149.0709 0.68
191.0818 C10H11N2O2+ 1 191.0815 1.39
192.077 C9H10N3O2+ 1 192.0768 1.08
193.0609 C9H9N2O3+ 1 193.0608 0.78
210.0875 C9H12N3O3+ 1 210.0873 0.87
217.1339 C13H17N2O+ 1 217.1335 1.66
218.0917 C11H12N3O2+ 1 218.0924 -3.13
219.1127 C12H15N2O2+ 1 219.1128 -0.57
220.1082 C11H14N3O2+ 1 220.1081 0.8
221.0914 C11H13N2O3+ 1 221.0921 -3.25
234.1601 C13H20N3O+ 1 234.1601 0.26
235.0951 C11H13N3O3+ 1 235.0951 -0.35
243.1131 C14H15N2O2+ 1 243.1128 1.26
246.0876 C12H12N3O3+ 2 246.0873 1.27
260.1397 C14H18N3O2+ 1 260.1394 1.53
261.1238 C14H17N2O3+ 1 261.1234 1.65
262.1552 C14H20N3O2+ 1 262.155 0.67
263.0905 C12H13N3O4+ 1 263.0901 1.53
264.0981 C12H14N3O4+ 1 264.0979 0.9
278.1502 C14H20N3O3+ 1 278.1499 0.98
288.1343 C15H18N3O3+ 1 288.1343 0.22
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
114.0913 100689.4 1
149.071 612823.6 8
191.0818 434318.1 6
192.077 1810741.7 25
193.0609 1869355.2 26
210.0875 391029.8 5
217.1339 14071187.7 198
218.0917 135280.5 1
219.1127 411470.6 5
220.1082 1201511.7 16
221.0914 104160.6 1
234.1601 1521720.8 21
235.0951 254611.9 3
243.1131 1344673.2 18
246.0876 12567757.1 177
260.1397 18853223.5 266
261.1238 54306637.4 766
262.1552 1176258.6 16
263.0905 365626.5 5
264.0981 70760399.8 999
278.1502 34591483.5 488
288.1343 10088694.2 142
//
