ACCESSION: MSBNK-Athens_Univ-AU263902
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.811 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$FOCUSED_ION: BASE_PEAK 314.1384
MS$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: splash10-00e9-0790000000-49cc878acfd9028f8edc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0528 C9H7+ 1 115.0542 -12.6
116.0489 C8H6N+ 2 116.0495 -5.21
117.0547 C5H9O3+ 2 117.0546 0.63
118.0642 C8H8N+ 2 118.0651 -7.9
119.0478 C8H7O+ 1 119.0491 -11.07
119.0679 C7[13]CH8N+ 1 119.069 -9.89
121.0637 C8H9O+ 1 121.0648 -9.13
130.0643 C9H8N+ 2 130.0651 -6.37
131.0719 C9H9N+ 2 131.073 -7.66
132.0793 C6H12O3+ 2 132.0781 8.95
133.0825 C5[13]CH12O3+ 1 133.082 3.91
135.0431 C8H7O2+ 1 135.0441 -7.05
146.0588 C9H8NO+ 2 146.06 -8.53
147.0645 C9H9NO+ 2 147.0679 -22.6
148.0724 C8[13]CH9NO+ 1 148.0718 4.02
160.0748 C10H10NO+ 2 160.0757 -5.59
162.09 C7H14O4+ 2 162.0887 8.27
163.0933 C6[13]CH14O4+ 1 163.0926 4.6
166.0769 C13H10+ 1 166.0777 -4.7
167.0846 C13H11+ 1 167.0855 -5.35
168.0789 C9H12O3+ 2 168.0781 4.8
178.0761 C14H10+ 1 178.0777 -9.21
179.0844 C14H11+ 1 179.0855 -6.41
180.0801 C13H10N+ 2 180.0808 -3.94
181.0989 C14H13+ 1 181.1012 -12.49
182.0944 C10H14O3+ 2 182.0937 3.6
191.0848 C15H11+ 1 191.0855 -3.59
193.0996 C15H13+ 1 193.1012 -8.01
194.071 C14H10O+ 1 194.0726 -8.27
194.0952 C14H12N+ 2 194.0964 -6.37
195.0789 C14H11O+ 1 195.0804 -7.92
195.1026 C11H15O3+ 2 195.1016 5.52
196.1091 C11H16O3+ 2 196.1094 -1.67
204.0799 C15H10N+ 2 204.0808 -4.21
205.0851 C12H13O3+ 2 205.0859 -3.83
206.0807 C11H12NO3+ 1 206.0812 -2.34
207.0794 C15H11O+ 1 207.0804 -5.2
207.1033 C15H13N+ 2 207.1043 -4.65
208.0872 C15H12O+ 1 208.0883 -5.07
208.1055 C12H16O3+ 1 208.1094 -18.65
209.0922 C15H13O+ 1 209.0961 -18.45
210.126 C15H16N+ 2 210.1277 -8.11
211.1302 C14[13]CH16N+ 1 211.1316 -6.83
220.1093 C13H16O3+ 2 220.1094 -0.4
221.0932 C16H13O+ 1 221.0961 -12.92
221.1182 C13H17O3+ 2 221.1172 4.49
222.0908 C15H12NO+ 2 222.0913 -2.59
223.0974 C15H13NO+ 2 223.0992 -7.9
224.102 C14[13]CH13NO+ 1 224.1031 -4.99
225.0904 C15H13O2+ 1 225.091 -2.82
225.1023 C13[13]C2H13NO+ 1 225.1064 -18.53
232.0797 C16H10NO+ 1 232.0757 17.12
235.0744 C16H11O2+ 1 235.0754 -4.05
236.0784 C15[13]CH11O2+ 1 236.0793 -3.74
237.0815 C15H11NO2+ 1 237.0784 13.04
237.1143 C16H15NO+ 2 237.1148 -2.35
238.1217 C16H16NO+ 2 238.1226 -3.8
239.1253 C15[13]CH16NO+ 1 239.1265 -5.34
250.0851 C16H12NO2+ 1 250.0863 -4.71
251.0893 C16H13NO2+ 1 251.0941 -19.1
254.1166 C16H16NO2+ 1 254.1176 -3.69
255.1198 C15[13]CH16NO2+ 1 255.1215 -6.35
267.1003 C17H15O3+ 1 267.1016 -4.75
268.1007 C16[13]CH15O3+ 1 268.1055 -17.68
282.1117 C17H16NO3+ 1 282.1125 -2.87
283.1147 C16[13]CH16NO3+ 1 283.1164 -5.81
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
115.0528 840 5
116.0489 60696 401
117.0547 9596 63
118.0642 14092 93
119.0478 2260 14
119.0679 1580 10
121.0637 2876 19
130.0643 10292 68
131.0719 130464 863
132.0793 93088 616
133.0825 8760 58
135.0431 5524 36
146.0588 35900 237
147.0645 5972 39
148.0724 996 6
160.0748 976 6
162.09 37540 248
163.0933 3996 26
166.0769 864 5
167.0846 1116 7
168.0789 1704 11
178.0761 2976 19
179.0844 7580 50
180.0801 3792 25
181.0989 2432 16
182.0944 1388 9
191.0848 1892 12
193.0996 6320 41
194.071 3268 21
194.0952 15352 101
195.0789 2756 18
195.1026 9744 64
196.1091 2688 17
204.0799 2864 18
205.0851 1512 10
206.0807 12616 83
207.0794 8268 54
207.1033 4368 28
208.0872 22272 147
208.1055 1684 11
209.0922 7868 52
210.126 5896 39
211.1302 972 6
220.1093 1272 8
221.0932 1772 11
221.1182 1228 8
222.0908 150864 999
223.0974 97604 646
224.102 15800 104
225.0904 3028 20
225.1023 1544 10
232.0797 1032 6
235.0744 72552 480
236.0784 15292 101
237.0815 1728 11
237.1143 2444 16
238.1217 35648 236
239.1253 6884 45
250.0851 12336 81
251.0893 3884 25
254.1166 26100 172
255.1198 4908 32
267.1003 9976 66
268.1007 2856 18
282.1117 13744 91
283.1147 2624 17
//
