ACCESSION: MSBNK-Athens_Univ-AU263901
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2639
CH$NAME: Kresoxim-methyl
CH$NAME: Methyl E-2-methoxyimino-2-[(2-methylphenoxymethyl)phenyl]acetate
CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.1314081
CH$SMILES: CO\N=C(/C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1
CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17-
CH$LINK: CAS
143390-89-0
CH$LINK: PUBCHEM
CID:5483874
CH$LINK: INCHIKEY
ZOTBXTZVPHCKPN-ZPHPHTNESA-N
CH$LINK: CHEMSPIDER
4588320
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.806 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 314.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-06e9-0390000000-874485202be44c6310f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0486 C8H6N+ 2 116.0495 -7.64
117.0521 C7[13]CH6N+ 1 117.0534 -11.15
118.0637 C5H10O3+ 2 118.0624 10.75
119.0486 C8H7O+ 1 119.0491 -4.44
121.0638 C8H9O+ 1 121.0648 -8.24
130.0642 C9H8N+ 2 130.0651 -7
131.0718 C9H9N+ 2 131.073 -8.62
132.0796 C6H12O3+ 2 132.0781 11.41
133.0826 C5[13]CH12O3+ 1 133.082 4.16
135.0434 C8H7O2+ 1 135.0441 -4.93
146.0586 C6H10O4+ 2 146.0574 8.83
147.0655 C6H11O4+ 2 147.0652 2.28
162.09 C7H14O4+ 2 162.0887 8.04
163.093 C6[13]CH14O4+ 1 163.0926 2.78
164.0971 C7H14O3[18]O+ 1 164.0935 21.94
179.0844 C14H11+ 1 179.0855 -6.28
182.0948 C10H14O3+ 2 182.0937 5.71
193.1003 C15H13+ 1 193.1012 -4.54
194.0793 C10H12NO3+ 1 194.0812 -9.53
194.0964 C14H12N+ 2 194.0964 -0.18
195.1036 C14H13N+ 2 195.1043 -3.11
196.1102 C11H16O3+ 2 196.1094 4.06
206.0803 C11H12NO3+ 1 206.0812 -4.37
207.0823 C10[13]CH12NO3+ 1 207.0851 -13.3
208.0856 C15H12O+ 1 208.0883 -12.63
209.0954 C15H13O+ 1 209.0961 -3.08
210.1268 C12H18O3+ 2 210.125 8.23
211.1295 C11[13]CH18O3+ 1 211.1289 2.65
220.1128 C16H14N+ 2 220.1121 3.16
221.095 C16H13O+ 1 221.0961 -5.03
222.0903 C15H12NO+ 2 222.0913 -4.51
223.0968 C15H13NO+ 2 223.0992 -10.76
224.1022 C14[13]CH13NO+ 1 224.1031 -3.97
225.0914 C15H13O2+ 1 225.091 1.75
225.1051 C11H15NO4+ 1 225.0996 24.78
235.0743 C16H11O2+ 1 235.0754 -4.61
236.078 C15[13]CH11O2+ 1 236.0793 -5.41
238.1218 C13H18O4+ 2 238.12 7.72
239.1252 C12[13]CH18O4+ 1 239.1239 5.74
240.1282 C11[13]C2H18O4+ 1 240.1272 4.23
250.0851 C16H12NO2+ 1 250.0863 -4.55
251.089 C15[13]CH12NO2+ 1 251.0902 -4.42
254.1166 C16H16NO2+ 1 254.1176 -3.84
255.1192 C15[13]CH16NO2+ 1 255.1215 -8.9
267.1009 C17H15O3+ 1 267.1016 -2.4
268.104 C16[13]CH15O3+ 1 268.1055 -5.58
269.1056 C15[13]C2H15O3+ 1 269.1088 -12.1
282.1118 C17H16NO3+ 1 282.1125 -2.48
283.1145 C16[13]CH16NO3+ 1 283.1164 -6.59
284.1182 C15[13]C2H16NO3+ 1 284.1197 -5.22
314.1386 C18H20NO4+ 1 314.1387 -0.37
315.1414 C17[13]CH20NO4+ 1 315.1426 -3.91
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
116.0486 58392 319
117.0521 6132 33
118.0637 2496 13
119.0486 1300 7
121.0638 2104 11
130.0642 2408 13
131.0718 50092 274
132.0796 65536 358
133.0826 6732 36
135.0434 1228 6
146.0586 11092 60
147.0655 3108 17
162.09 71740 392
163.093 8224 45
164.0971 940 5
179.0844 1580 8
182.0948 1200 6
193.1003 4232 23
194.0793 1336 7
194.0964 1492 8
195.1036 2372 12
196.1102 2672 14
206.0803 182440 999
207.0823 22800 124
208.0856 5116 28
209.0954 2336 12
210.1268 13632 74
211.1295 1912 10
220.1128 1564 8
221.095 2548 13
222.0903 120540 660
223.0968 48756 266
224.1022 8288 45
225.0914 1548 8
225.1051 1032 5
235.0743 36940 202
236.078 6284 34
238.1218 95764 524
239.1252 16824 92
240.1282 1288 7
250.0851 18244 99
251.089 3360 18
254.1166 23116 126
255.1192 3728 20
267.1009 144024 788
268.104 25792 141
269.1056 2916 15
282.1118 84392 462
283.1145 16752 91
284.1182 1776 9
314.1386 7032 38
315.1414 1708 9
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