ACCESSION: MSBNK-Eawag-EA293914
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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-0090000000-78e24a007b0171d9708a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0915 C6H12NO+ 1 114.0913 1.05
149.0709 C8H9N2O+ 1 149.0709 -0.2
176.1072 C11H14NO+ 1 176.107 1.36
191.0815 C10H11N2O2+ 1 191.0815 -0.07
192.0768 C9H10N3O2+ 1 192.0768 0.19
193.0608 C9H9N2O3+ 1 193.0608 0.37
210.0873 C9H12N3O3+ 1 210.0873 -0.18
217.1337 C13H17N2O+ 1 217.1335 0.6
218.0927 C11H12N3O2+ 2 218.0924 1.36
219.1128 C12H15N2O2+ 1 219.1128 0.16
220.0959 C12H14NO3+ 1 220.0968 -4.22
220.1081 C11H14N3O2+ 1 220.1081 0.03
221.0927 C11H13N2O3+ 1 221.0921 2.67
234.1602 C13H20N3O+ 1 234.1601 0.3
235.0954 C11H13N3O3+ 2 235.0951 0.92
243.113 C14H15N2O2+ 1 243.1128 0.72
246.0874 C12H12N3O3+ 1 246.0873 0.33
260.1396 C14H18N3O2+ 1 260.1394 0.87
261.1235 C14H17N2O3+ 1 261.1234 0.5
262.1553 C14H20N3O2+ 1 262.155 0.94
263.0895 C12H13N3O4+ 1 263.0901 -2.19
264.0978 C12H14N3O4+ 1 264.0979 -0.27
278.1501 C14H20N3O3+ 1 278.1499 0.62
288.1342 C15H18N3O3+ 1 288.1343 -0.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
114.0915 49005.9 1
149.0709 326932.6 8
176.1072 51226.2 1
191.0815 235540.7 6
192.0768 963788.4 26
193.0608 984016.7 26
210.0873 203683.9 5
217.1337 7189820.3 195
218.0927 102669.9 2
219.1128 217546 5
220.0959 38490.7 1
220.1081 589745.2 16
221.0927 67067.2 1
234.1602 837839.7 22
235.0954 88715.7 2
243.113 696714.3 18
246.0874 6164254 167
260.1396 10408915.5 283
261.1235 27110356.7 738
262.1553 668443.5 18
263.0895 199929.7 5
264.0978 36693007.5 999
278.1501 18564130.4 505
288.1342 5782822.4 157
//
