ACCESSION: MSBNK-Eawag-EA293905
RECORD_TITLE: Imazamox; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00ko-4970000000-46414c836364f507595b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0653 C3H8N+ 1 58.0651 2.31
67.0542 C5H7+ 1 67.0542 -1.14
69.0699 C5H9+ 1 69.0699 0.77
84.0806 C5H10N+ 1 84.0808 -1.85
86.0965 C5H12N+ 1 86.0964 0.63
94.0652 C6H8N+ 1 94.0651 0.58
97.0647 C6H9O+ 1 97.0648 -0.53
109.0649 C7H9O+ 1 109.0648 1
119.0608 C7H7N2+ 1 119.0604 3.74
120.0448 C7H6NO+ 1 120.0444 3.66
122.0601 C7H8NO+ 1 122.06 0.16
140.0702 C7H10NO2+ 1 140.0706 -2.82
145.0398 C8H5N2O+ 1 145.0396 1.18
147.0547 C8H7N2O+ 1 147.0553 -4.35
148.0632 C8H8N2O+ 1 148.0631 0.31
149.0709 C8H9N2O+ 1 149.0709 -0.13
150.055 C8H8NO2+ 1 150.055 0.1
159.0548 C9H7N2O+ 1 159.0553 -2.89
160.0506 C8H6N3O+ 1 160.0505 0.45
161.0581 C8H7N3O+ 1 161.0584 -1.76
161.0709 C9H9N2O+ 1 161.0709 0
162.0427 C8H6N2O2+ 1 162.0424 2.11
162.066 C8H8N3O+ 1 162.0662 -1.29
163.0502 C8H7N2O2+ 1 163.0502 0.16
168.065 C8H10NO3+ 1 168.0655 -3.39
175.0503 C9H7N2O2+ 1 175.0502 0.43
177.0658 C9H9N2O2+ 1 177.0659 -0.25
177.1023 C10H13N2O+ 1 177.1022 0.12
180.0655 C9H10NO3+ 1 180.0655 -0.22
187.0736 C10H9N3O+ 1 187.074 -2.48
191.0815 C10H11N2O2+ 1 191.0815 -0.07
192.0768 C9H10N3O2+ 1 192.0768 0.04
193.0608 C9H9N2O3+ 1 193.0608 -0.1
212.0942 C13H12N2O+ 1 212.0944 -0.82
213.1016 C13H13N2O+ 1 213.1022 -3
215.069 C11H9N3O2+ 1 215.0689 0.1
216.0771 C11H10N3O2+ 2 216.0768 1.37
217.0845 C11H11N3O2+ 1 217.0846 -0.18
217.1334 C13H17N2O+ 1 217.1335 -0.78
218.0924 C11H12N3O2+ 1 218.0924 -0.24
219.1125 C12H15N2O2+ 1 219.1128 -1.3
220.1071 C11H14N3O2+ 1 220.1081 -4.51
221.0919 C11H13N2O3+ 1 221.0921 -0.81
228.0896 C13H12N2O2+ 1 228.0893 1.23
235.0951 C11H13N3O3+ 1 235.0951 -0.27
243.1127 C14H15N2O2+ 1 243.1128 -0.63
245.0794 C12H11N3O3+ 1 245.0795 -0.34
246.0874 C12H12N3O3+ 1 246.0873 0.17
260.1394 C14H18N3O2+ 1 260.1394 0.26
261.1235 C14H17N2O3+ 1 261.1234 0.46
263.09 C12H13N3O4+ 1 263.0901 -0.22
264.0977 C12H14N3O4+ 1 264.0979 -0.73
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
58.0653 127713.8 7
67.0542 211782.4 12
69.0699 5560587.4 317
84.0806 70088.6 4
86.0965 15592110.3 890
94.0652 63071.4 3
97.0647 388488.4 22
109.0649 115237.1 6
119.0608 136114.4 7
120.0448 101249.1 5
122.0601 308924 17
140.0702 79462 4
145.0398 449322.5 25
147.0547 140069.4 7
148.0632 506468.2 28
149.0709 2339309.3 133
150.055 96183.3 5
159.0548 164808.1 9
160.0506 130179.9 7
161.0581 241430.7 13
161.0709 464186.4 26
162.0427 258147.8 14
162.066 131281.1 7
163.0502 8285562.3 472
168.065 114797.9 6
175.0503 2344312.9 133
177.0658 904730.8 51
177.1023 170955.7 9
180.0655 121724.2 6
187.0736 218537.5 12
191.0815 4900662.2 279
192.0768 6051434.6 345
193.0608 17500615.1 999
212.0942 136476.7 7
213.1016 116189.9 6
215.069 455325.2 25
216.0771 412742.6 23
217.0845 504027.3 28
217.1334 762722.1 43
218.0924 11255321.2 642
219.1125 926734.6 52
220.1071 380625.5 21
221.0919 209220.5 11
228.0896 66008.2 3
235.0951 995049.7 56
243.1127 2120390.4 121
245.0794 847396 48
246.0874 11891229.9 678
260.1394 1011212.6 57
261.1235 3583094.5 204
263.09 369496.7 21
264.0977 1148275.4 65
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