ACCESSION: MSBNK-Athens_Univ-AU263903
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.813 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$FOCUSED_ION: BASE_PEAK 314.138
MS$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: splash10-0089-0950000000-9779f9c219f5e308e647
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0484 C8H6N+ 2 116.0495 -9.42
117.0552 C5H9O3+ 2 117.0546 4.54
118.0641 C8H8N+ 2 118.0651 -8.84
119.0477 C8H7O+ 1 119.0491 -12.48
119.0675 C7[13]CH8N+ 1 119.069 -12.66
121.0632 C8H9O+ 1 121.0648 -12.87
128.0487 C9H6N+ 2 128.0495 -5.97
130.0636 C6H10O3+ 2 130.0624 9.08
131.0716 C6H11O3+ 2 131.0703 9.91
132.0786 C6H12O3+ 2 132.0781 4.01
133.0824 C5[13]CH12O3+ 1 133.082 2.83
135.0419 C8H7O2+ 1 135.0441 -15.88
141.0691 C11H9+ 1 141.0699 -5.72
146.0583 C9H8NO+ 2 146.06 -12.16
147.063 C8[13]CH8NO+ 1 147.0639 -6.48
148.0722 C6H12O4+ 2 148.073 -5.37
152.06 C12H8+ 1 152.0621 -13.54
153.067 C12H9+ 1 153.0699 -18.61
162.0896 C7H14O4+ 2 162.0887 5.82
163.0929 C6[13]CH14O4+ 1 163.0926 2.05
165.0687 C13H9+ 1 165.0699 -7.11
166.0645 C12H8N+ 2 166.0651 -4.01
166.0753 C13H10+ 1 166.0777 -14.73
167.0836 C13H11+ 1 167.0855 -11.67
168.0791 C9H12O3+ 2 168.0781 5.7
169.0621 C12H9O+ 1 169.0648 -15.78
177.0687 C14H9+ 1 177.0699 -6.84
178.0759 C14H10+ 1 178.0777 -10.28
179.0832 C14H11+ 1 179.0855 -13.1
180.0792 C13H10N+ 2 180.0808 -8.57
181.0637 C13H9O+ 1 181.0648 -6.25
181.0847 C12[13]CH10N+ 1 181.0847 0.39
181.0982 C14H13+ 1 181.1012 -16.56
182.0937 C10H14O3+ 2 182.0937 0.01
183.0777 C13H11O+ 1 183.0804 -14.83
191.084 C15H11+ 1 191.0855 -8.2
192.0808 C14H10N+ 2 192.0808 0.1
193.0868 C11H13O3+ 2 193.0859 4.61
193.0968 C15H13+ 1 193.1012 -22.54
194.0711 C14H10O+ 1 194.0726 -7.9
194.0949 C11H14O3+ 2 194.0937 6.17
195.0779 C14H11O+ 1 195.0804 -13.28
195.1 C14H13N+ 2 195.1043 -21.55
196.0818 C13[13]CH11O+ 1 196.0843 -13.16
196.1075 C13[13]CH13N+ 1 196.1082 -3.48
203.0718 C15H9N+ 2 203.073 -5.53
204.0793 C15H10N+ 2 204.0808 -7.14
205.0847 C14[13]CH10N+ 1 205.0847 -0.03
206.0583 C11H10O4+ 2 206.0574 4.43
206.081 C11H12NO3+ 1 206.0812 -1.01
206.0944 C12H14O3+ 2 206.0937 3.1
207.0682 C14H9NO+ 2 207.0679 1.56
207.0753 C15H11O+ 1 207.0804 -24.99
207.1019 C12H15O3+ 2 207.1016 1.61
208.086 C15H12O+ 1 208.0883 -11.13
209.0901 C14[13]CH12O+ 1 209.0922 -9.91
210.0897 C11H14O4+ 2 210.0887 4.97
210.1249 C12H18O3+ 2 210.125 -0.81
211.0739 C14H11O2+ 1 211.0754 -7.07
220.0737 C12H12O4+ 2 220.073 3.12
221.0826 C15H11NO+ 2 221.0835 -4.31
221.118 C13H17O3+ 2 221.1172 3.48
222.0902 C15H12NO+ 2 222.0913 -5.28
223.0974 C15H13NO+ 2 223.0992 -7.72
224.1018 C14[13]CH13NO+ 1 224.1031 -5.87
225.0894 C15H13O2+ 1 225.091 -7.11
225.1049 C13[13]C2H13NO+ 1 225.1064 -6.98
232.0763 C16H10NO+ 2 232.0757 2.67
232.0848 C17H12O+ 1 232.0883 -14.8
234.0896 C13H14O4+ 2 234.0887 4.03
235.0738 C16H11O2+ 1 235.0754 -6.48
236.077 C15[13]CH11O2+ 1 236.0793 -9.49
237.0793 C15H11NO2+ 1 237.0784 3.68
237.1127 C13H17O4+ 2 237.1121 2.25
238.1207 C13H18O4+ 2 238.12 3
239.1245 C12[13]CH18O4+ 1 239.1239 2.77
250.0851 C16H12NO2+ 1 250.0863 -4.49
251.0905 C16H13NO2+ 1 251.0941 -14.34
254.116 C16H16NO2+ 1 254.1176 -6.08
255.1218 C15[13]CH16NO2+ 1 255.1215 1.51
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
116.0484 49640 327
117.0552 15952 105
118.0641 19936 131
119.0477 2764 18
119.0675 2576 16
121.0632 2744 18
128.0487 892 5
130.0636 25280 166
131.0716 151476 999
132.0786 69508 458
133.0824 6816 44
135.0419 4568 30
141.0691 896 5
146.0583 35904 236
147.063 5688 37
148.0722 892 5
152.06 1024 6
153.067 1572 10
162.0896 15292 100
163.0929 1688 11
165.0687 3188 21
166.0645 1756 11
166.0753 2300 15
167.0836 4800 31
168.0791 2760 18
169.0621 808 5
177.0687 2628 17
178.0759 11084 73
179.0832 13760 90
180.0792 14884 98
181.0637 1164 7
181.0847 3208 21
181.0982 2416 15
182.0937 1360 8
183.0777 964 6
191.084 3028 19
192.0808 1476 9
193.0868 5708 37
193.0968 3884 25
194.0711 5216 34
194.0949 37432 246
195.0779 6632 43
195.1 12392 81
196.0818 1008 6
196.1075 2088 13
203.0718 2140 14
204.0793 10364 68
205.0847 2760 18
206.0583 2208 14
206.081 4040 26
206.0944 3168 20
207.0682 15072 99
207.0753 15388 101
207.1019 4660 30
208.086 27916 184
209.0901 5856 38
210.0897 784 5
210.1249 1188 7
211.0739 2360 15
220.0737 2040 13
221.0826 2096 13
221.118 1804 11
222.0902 84084 554
223.0974 82148 541
224.1018 15532 102
225.0894 1832 12
225.1049 1640 10
232.0763 1608 10
232.0848 1624 10
234.0896 1448 9
235.0738 32824 216
236.077 7688 50
237.0793 928 6
237.1127 2264 14
238.1207 6052 39
239.1245 1152 7
250.0851 2092 13
251.0905 996 6
254.116 4000 26
255.1218 968 6
//
