ACCESSION: MSBNK-Athens_Univ-AU263906
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.8 eV
AC$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 10.805 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$FOCUSED_ION: BASE_PEAK 314.1386
MS$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: splash10-0089-0960000000-c7a827e7177dcfa40053
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0123 C2H3O2+ 1 59.0128 -7.94
79.0535 C6H7+ 1 79.0542 -8.77
89.0382 C7H5+ 1 89.0386 -4.29
91.0544 C7H7+ 1 91.0542 2.35
103.0553 C8H7+ 1 103.0542 10.15
105.0709 C8H9+ 1 105.0699 9.32
106.0742 C7[13]CH9+ 1 106.0738 4.28
115.0541 C9H7+ 1 115.0542 -0.78
116.0493 C8H6N+ 2 116.0495 -1.39
117.0561 C8H7N+ 2 117.0573 -10.45
118.0646 C8H8N+ 2 118.0651 -4.86
119.0487 C8H7O+ 1 119.0491 -3.74
119.0694 C7[13]CH8N+ 1 119.069 3.15
121.0637 C8H9O+ 1 121.0648 -8.88
128.0507 C9H6N+ 1 128.0495 9.33
130.0643 C9H8N+ 2 130.0651 -6.02
131.0723 C9H9N+ 2 131.073 -5.28
132.0797 C6H12O3+ 2 132.0781 11.88
133.0829 C5[13]CH12O3+ 1 133.082 6.41
134.0597 C8H8NO+ 2 134.06 -2.25
135.0431 C8H7O2+ 1 135.0441 -6.76
135.0627 C7[13]CH8NO+ 1 135.0639 -9.02
146.0591 C9H8NO+ 2 146.06 -6.65
147.0646 C8[13]CH8NO+ 1 147.0639 4.51
148.0733 C6H12O4+ 2 148.073 2.17
152.0617 C12H8+ 1 152.0621 -2.56
153.0687 C12H9+ 1 153.0699 -7.81
162.0905 C10H12NO+ 2 162.0913 -5.33
163.0939 C9[13]CH12NO+ 1 163.0952 -8.47
165.0685 C13H9+ 1 165.0699 -8.53
166.0655 C12H8N+ 2 166.0651 2.35
166.0745 C13H10+ 1 166.0777 -19.18
167.0841 C13H11+ 1 167.0855 -8.54
168.0787 C9H12O3+ 2 168.0781 3.38
177.0696 C14H9+ 1 177.0699 -1.59
178.0763 C14H10+ 1 178.0777 -7.79
179.0842 C14H11+ 1 179.0855 -7.53
180.0797 C13H10N+ 2 180.0808 -6.01
181.0616 C13H9O+ 1 181.0648 -17.46
181.0873 C12[13]CH10N+ 1 181.0847 14.7
181.1004 C14H13+ 1 181.1012 -4.47
182.0953 C13H12N+ 2 182.0964 -6.29
191.0851 C15H11+ 1 191.0855 -2.39
192.0819 C14H10N+ 2 192.0808 5.83
193.089 C14H11N+ 2 193.0886 1.86
193.0995 C15H13+ 1 193.1012 -8.85
194.0722 C14H10O+ 1 194.0726 -2.33
194.0954 C14H12N+ 2 194.0964 -5.16
195.079 C14H11O+ 1 195.0804 -7.51
195.102 C14H13N+ 2 195.1043 -11.43
196.08 C13[13]CH11O+ 1 196.0843 -22.11
196.1085 C13[13]CH13N+ 1 196.1082 1.54
203.0728 C15H9N+ 2 203.073 -0.73
204.0798 C15H10N+ 2 204.0808 -4.87
205.0842 C12H13O3+ 2 205.0859 -8.59
206.0598 C14H8NO+ 2 206.06 -1.36
206.0799 C11H12NO3+ 1 206.0812 -5.99
207.0679 C14H9NO+ 2 207.0679 0.39
207.0772 C15H11O+ 1 207.0804 -15.89
207.1024 C12H15O3+ 2 207.1016 4.17
208.0866 C15H12O+ 1 208.0883 -7.9
209.0916 C14[13]CH12O+ 1 209.0922 -2.74
210.0947 C14H12NO+ 1 210.0913 16.01
210.1265 C15H16N+ 2 210.1277 -6.05
211.0738 C14H11O2+ 1 211.0754 -7.49
220.0747 C15H10NO+ 2 220.0757 -4.41
220.1107 C16H14N+ 2 220.1121 -6.04
221.0836 C15H11NO+ 2 221.0835 0.51
221.1156 C13H17O3+ 2 221.1172 -7.15
222.0907 C15H12NO+ 2 222.0913 -2.67
223.0979 C15H13NO+ 2 223.0992 -5.82
224.1029 C14[13]CH13NO+ 1 224.1031 -0.65
225.0904 C15H13O2+ 1 225.091 -2.55
225.102 C13[13]C2H13NO+ 1 225.1064 -19.82
232.0794 C16H10NO+ 1 232.0757 16.03
234.0913 C16H12NO+ 2 234.0913 -0.08
235.0745 C16H11O2+ 1 235.0754 -3.72
236.0788 C15[13]CH11O2+ 1 236.0793 -1.75
237.0807 C14[13]C2H11O2+ 1 237.0826 -8.11
237.1138 C16H15NO+ 2 237.1148 -4.38
238.1224 C16H16NO+ 2 238.1226 -0.85
239.125 C15[13]CH16NO+ 1 239.1265 -6.27
250.0854 C16H12NO2+ 1 250.0863 -3.52
251.0902 C15[13]CH12NO2+ 1 251.0902 0.1
254.117 C16H16NO2+ 1 254.1176 -2.27
255.1192 C15[13]CH16NO2+ 1 255.1215 -8.77
267.1003 C17H15O3+ 1 267.1016 -4.71
268.103 C16H14NO3+ 2 268.0968 23.04
282.1123 C17H16NO3+ 1 282.1125 -0.76
283.1153 C16[13]CH16NO3+ 1 283.1164 -3.9
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
59.0123 840 6
79.0535 1904 15
89.0382 2576 20
91.0544 8280 65
103.0553 864 6
105.0709 7060 55
106.0742 668 5
115.0541 1068 8
116.0493 49228 389
117.0561 11156 88
118.0646 19544 154
119.0487 3036 24
119.0694 2444 19
121.0637 2376 18
128.0507 816 6
130.0643 14108 111
131.0723 126196 999
132.0797 78908 624
133.0829 8404 66
134.0597 44604 353
135.0431 3712 29
135.0627 4232 33
146.0591 38544 305
147.0646 5160 40
148.0733 1068 8
152.0617 652 5
153.0687 868 6
162.0905 19120 151
163.0939 2380 18
165.0685 2328 18
166.0655 1264 10
166.0745 1900 15
167.0841 3144 24
168.0787 2072 16
177.0696 2116 16
178.0763 6916 54
179.0842 10024 79
180.0797 10492 83
181.0616 752 5
181.0873 2320 18
181.1004 1744 13
182.0953 952 7
191.0851 1968 15
192.0819 660 5
193.089 3220 25
193.0995 4328 34
194.0722 5828 46
194.0954 29540 233
195.079 4688 37
195.102 8256 65
196.08 1008 7
196.1085 1892 14
203.0728 1340 10
204.0798 7140 56
205.0842 2472 19
206.0598 1104 8
206.0799 6052 47
207.0679 8932 70
207.0772 9080 71
207.1024 3292 26
208.0866 23696 187
209.0916 6252 49
210.0947 1220 9
210.1265 1752 13
211.0738 2116 16
220.0747 1088 8
220.1107 864 6
221.0836 1336 10
221.1156 1040 8
222.0907 104884 830
223.0979 84544 669
224.1029 14352 113
225.0904 2088 16
225.102 1244 9
232.0794 1292 10
234.0913 660 5
235.0745 43948 347
236.0788 8308 65
237.0807 876 6
237.1138 2684 21
238.1224 15632 123
239.125 2664 21
250.0854 5568 44
251.0902 1340 10
254.117 11032 87
255.1192 2280 18
267.1003 2956 23
268.103 1032 8
282.1123 5224 41
283.1153 904 7
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