ACCESSION: MSBNK-Eawag-EA293909
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 15000
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-c7ac6815c966930ae8db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 0.34
86.0965 C5H12N+ 1 86.0964 0.4
149.0709 C8H9N2O+ 1 149.0709 -0.47
192.0768 C9H10N3O2+ 1 192.0768 0.19
193.0608 C9H9N2O3+ 1 193.0608 0.01
217.1336 C13H17N2O+ 1 217.1335 0.23
220.1082 C11H14N3O2+ 1 220.1081 0.89
234.1603 C13H20N3O+ 1 234.1601 0.95
235.0953 C11H13N3O3+ 1 235.0951 0.58
243.1118 C14H15N2O2+ 1 243.1128 -4.09
246.0871 C12H12N3O3+ 1 246.0873 -0.93
260.1394 C14H18N3O2+ 1 260.1394 0.22
261.1234 C14H17N2O3+ 1 261.1234 0.16
262.1552 C14H20N3O2+ 1 262.155 0.64
263.09 C12H13N3O4+ 1 263.0901 -0.22
264.0979 C12H14N3O4+ 1 264.0979 0.18
278.15 C14H20N3O3+ 1 278.1499 0.33
288.1342 C15H18N3O3+ 1 288.1343 -0.13
306.1445 C15H20N3O4+ 1 306.1448 -1.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
69.0699 138505.2 1
86.0965 1110979 11
149.0709 195537 2
192.0768 210522.9 2
193.0608 745682.7 7
217.1336 1572887.4 16
220.1082 113089.2 1
234.1603 361732.9 3
235.0953 127583.7 1
243.1118 161292.2 1
246.0871 1126801.4 12
260.1394 2592406.2 27
261.1234 8437606 90
262.1552 247687.5 2
263.09 328082 3
264.0979 9562728.8 102
278.15 9504736 101
288.1342 1435584 15
306.1445 93646882 999
//
