ACCESSION: MSBNK-Eawag-EA293903
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0a4i-0039000000-52c056e18e923e3ddbaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.56
86.0964 C5H12N+ 1 86.0964 -0.18
149.0703 C8H9N2O+ 1 149.0709 -4.56
192.0776 C9H10N3O2+ 2 192.0768 4.36
193.0609 C9H9N2O3+ 1 193.0608 0.89
210.0875 C9H12N3O3+ 1 210.0873 0.92
217.1337 C13H17N2O+ 1 217.1335 0.78
220.1079 C11H14N3O2+ 1 220.1081 -0.65
234.1598 C13H20N3O+ 1 234.1601 -1.06
235.0956 C11H13N3O3+ 2 235.0951 2.12
243.1135 C14H15N2O2+ 1 243.1128 2.94
246.0875 C12H12N3O3+ 2 246.0873 0.78
260.1395 C14H18N3O2+ 1 260.1394 0.45
261.1235 C14H17N2O3+ 1 261.1234 0.46
262.1549 C14H20N3O2+ 1 262.155 -0.47
263.0893 C12H13N3O4+ 1 263.0901 -3.03
264.0979 C12H14N3O4+ 1 264.0979 -0.05
278.1499 C14H20N3O3+ 1 278.1499 -0.17
288.1341 C15H18N3O3+ 1 288.1343 -0.51
306.1445 C15H20N3O4+ 1 306.1448 -1.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
69.0697 224753 1
86.0964 1478678.5 12
149.0703 267753.2 2
192.0776 157137.3 1
193.0609 836633.4 7
210.0875 156203.5 1
217.1337 1621166.2 14
220.1079 171600.4 1
234.1598 399629.3 3
235.0956 161322.4 1
243.1135 168248.7 1
246.0875 1545414.3 13
260.1395 3159514.4 27
261.1235 10425987.8 91
262.1549 397934.5 3
263.0893 302789.2 2
264.0979 11384054 99
278.1499 10894025.4 95
288.1341 1779412.9 15
306.1445 113765418.7 999
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