ACCESSION: MSBNK-Eawag-EA293910
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-03di-1291000000-35365d17ffe78b24c7ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
67.0543 C5H7+ 1 67.0542 1.09
69.0699 C5H9+ 1 69.0699 0.63
86.0965 C5H12N+ 1 86.0964 0.86
97.0649 C6H9O+ 1 97.0648 0.6
114.0913 C6H12NO+ 1 114.0913 -0.18
149.071 C8H9N2O+ 1 149.0709 0.34
163.0503 C8H7N2O2+ 1 163.0502 0.34
175.0503 C9H7N2O2+ 1 175.0502 0.38
176.1073 C11H14NO+ 1 176.107 1.98
177.0664 C9H9N2O2+ 1 177.0659 2.91
177.1027 C10H13N2O+ 1 177.1022 2.77
187.0868 C11H11N2O+ 1 187.0866 1.29
191.0816 C10H11N2O2+ 1 191.0815 0.55
192.0768 C9H10N3O2+ 1 192.0768 0.09
193.0609 C9H9N2O3+ 1 193.0608 0.47
210.0871 C9H12N3O3+ 1 210.0873 -1.08
217.1336 C13H17N2O+ 1 217.1335 0.19
218.0925 C11H12N3O2+ 1 218.0924 0.31
219.1128 C12H15N2O2+ 1 219.1128 -0.06
220.0962 C12H14NO3+ 1 220.0968 -2.77
220.1081 C11H14N3O2+ 1 220.1081 0.17
221.092 C11H13N2O3+ 1 221.0921 -0.13
234.1598 C13H20N3O+ 1 234.1601 -1.36
235.0951 C11H13N3O3+ 1 235.0951 -0.35
236.1026 C11H14N3O3+ 1 236.103 -1.47
243.1128 C14H15N2O2+ 1 243.1128 0.11
245.0795 C12H11N3O3+ 1 245.0795 0.19
246.0875 C12H12N3O3+ 2 246.0873 0.58
260.1394 C14H18N3O2+ 1 260.1394 0.1
261.1235 C14H17N2O3+ 1 261.1234 0.58
262.1553 C14H20N3O2+ 1 262.155 1.06
263.0899 C12H13N3O4+ 1 263.0901 -0.45
264.0979 C12H14N3O4+ 1 264.0979 -0.05
278.1498 C14H20N3O3+ 1 278.1499 -0.53
288.1343 C15H18N3O3+ 1 288.1343 0.01
306.145 C15H20N3O4+ 1 306.1448 0.58
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0651 125211.3 5
67.0543 65788.8 3
69.0699 2064074.3 95
86.0965 8669593 401
97.0649 370168.8 17
114.0913 97581.2 4
149.071 1597970.8 73
163.0503 1004858 46
175.0503 335296.2 15
176.1073 68182.3 3
177.0664 55093.8 2
177.1027 44096.9 2
187.0868 98556.5 4
191.0816 896770.7 41
192.0768 3261115.3 150
193.0609 12161377.6 562
210.0871 178341 8
217.1336 2936069.8 135
218.0925 2864698.7 132
219.1128 787236.4 36
220.0962 165909.3 7
220.1081 593923.8 27
221.092 167206.1 7
234.1598 190133.8 8
235.0951 665972 30
236.1026 81108.8 3
243.1128 2171621.7 100
245.0795 415430.3 19
246.0875 13052867.2 604
260.1394 4967088.8 229
261.1235 21580073.6 999
262.1553 131493.2 6
263.0899 899246.7 41
264.0979 9809447.2 454
278.1498 4504865.1 208
288.1343 545277.5 25
306.145 10754120.6 497
//
