ACCESSION: MSBNK-Athens_Univ-AU263905
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.790 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$FOCUSED_ION: BASE_PEAK 314.1383
MS$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: splash10-00lr-0910000000-27e23328de9c0df97d2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.39
116.0485 C8H6N+ 2 116.0495 -8.61
117.0556 C5H9O3+ 2 117.0546 8.29
118.0641 C5H10O3+ 2 118.0624 14.03
119.0481 C8H7O+ 1 119.0491 -8.4
119.0674 C4[13]CH10O3+ 1 119.0663 8.43
121.0629 C8H9O+ 1 121.0648 -15.26
127.0523 C10H7+ 1 127.0542 -14.89
128.0482 C9H6N+ 2 128.0495 -10.32
128.0592 C10H8+ 1 128.0621 -21.96
129.0678 C10H9+ 1 129.0699 -16.15
130.0639 C9H8N+ 2 130.0651 -9.49
131.0715 C6H11O3+ 2 131.0703 9.3
132.0429 C5H8O4+ 2 132.0417 8.79
132.0775 C6H12O3+ 2 132.0781 -4.52
133.0828 C5[13]CH12O3+ 1 133.082 5.73
135.043 C8H7O2+ 1 135.0441 -7.69
139.0531 C11H7+ 1 139.0542 -8.01
140.0476 C7H8O3+ 2 140.0468 5.58
141.0679 C11H9+ 1 141.0699 -14.16
145.0645 C10H9O+ 1 145.0648 -2.24
146.0584 C9H8NO+ 2 146.06 -11.5
147.0624 C8[13]CH8NO+ 1 147.0639 -10.4
150.0457 C12H6+ 1 150.0464 -4.81
151.0531 C12H7+ 1 151.0542 -7.46
152.0607 C12H8+ 1 152.0621 -8.58
153.0673 C12H9+ 1 153.0699 -16.75
154.0641 C11H8N+ 2 154.0651 -6.85
155.0585 C7H9NO3+ 1 155.0577 5.15
155.0694 C8H11O3+ 2 155.0703 -5.86
156.0797 C11H10N+ 2 156.0808 -6.73
163.0541 C13H7+ 1 163.0542 -0.97
164.0608 C13H8+ 1 164.0621 -7.54
165.0682 C13H9+ 1 165.0699 -10.28
167.0718 C12H9N+ 2 167.073 -6.93
167.0825 C13H11+ 1 167.0855 -17.97
168.0551 C12H8O+ 1 168.057 -11.07
168.0784 C9H12O3+ 2 168.0781 1.51
169.063 C12H9O+ 1 169.0648 -10.81
169.0801 C8[13]CH12O3+ 1 169.082 -11.2
169.092 C12H11N+ 1 169.0886 19.88
176.0604 C14H8+ 1 176.0621 -9.12
177.0677 C14H9+ 1 177.0699 -12.04
178.0759 C14H10+ 1 178.0777 -10.35
179.0825 C14H11+ 1 179.0855 -16.72
180.0793 C10H12O3+ 2 180.0781 6.52
181.0628 C13H9O+ 1 181.0648 -10.95
181.0827 C9[13]CH12O3+ 1 181.082 3.99
182.0681 C13H10O+ 1 182.0726 -24.75
182.0958 C13H12N+ 2 182.0964 -3.7
188.0511 C14H6N+ 2 188.0495 8.57
189.0686 C15H9+ 1 189.0699 -6.91
190.0641 C14H8N+ 2 190.0651 -5.22
191.0708 C11H11O3+ 2 191.0703 2.63
191.0841 C15H11+ 1 191.0855 -7.23
192.056 C14H8O+ 1 192.057 -4.94
192.0796 C14H10N+ 2 192.0808 -6.15
193.0866 C11H13O3+ 2 193.0859 3.32
194.0714 C14H10O+ 1 194.0726 -6.41
194.0949 C11H14O3+ 2 194.0937 5.97
195.0792 C14H11O+ 1 195.0804 -6.48
195.0986 C10[13]CH14O3+ 1 195.0976 4.73
196.08 C13H10NO+ 1 196.0757 22.14
202.0675 C15H8N+ 1 202.0651 11.79
203.0716 C15H9N+ 2 203.073 -6.49
204.0787 C12H12O3+ 2 204.0781 3.03
205.0638 C15H9O+ 1 205.0648 -4.66
205.0848 C12H13O3+ 2 205.0859 -5.41
206.0584 C11H10O4+ 2 206.0574 5.17
206.0954 C15H12N+ 2 206.0964 -5.13
207.0667 C14H9NO+ 2 207.0679 -5.64
207.0767 C15H11O+ 1 207.0804 -18.19
207.0989 C12H15O3+ 1 207.1016 -13.06
208.0844 C15H12O+ 1 208.0883 -18.43
208.1101 C12H16O3+ 2 208.1094 3.54
209.0806 C11H13O4+ 2 209.0808 -1.33
210.0662 C14H10O2+ 1 210.0675 -6.29
210.0907 C14H12NO+ 2 210.0913 -3.14
211.0721 C14H11O2+ 1 211.0754 -15.28
218.0947 C13H14O3+ 2 218.0937 4.45
220.0753 C15H10NO+ 2 220.0757 -1.77
221.0464 C14H7NO2+ 1 221.0471 -3.17
221.0814 C12H13O4+ 2 221.0808 2.52
222.0898 C12H14O4+ 2 222.0887 4.94
223.0969 C15H13NO+ 2 223.0992 -10.27
224.1032 C14[13]CH13NO+ 1 224.1031 0.66
235.073 C16H11O2+ 1 235.0754 -9.86
236.071 C15H10NO2+ 1 236.0706 1.48
236.1067 C16H14NO+ 2 236.107 -1.15
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
115.0545 1444 16
116.0485 35856 412
117.0556 20332 233
118.0641 24992 287
119.0481 2380 27
119.0674 2372 27
121.0629 1012 11
127.0523 792 9
128.0482 2060 23
128.0592 716 8
129.0678 476 5
130.0639 69172 794
131.0715 86936 999
132.0429 2892 33
132.0775 17020 195
133.0828 1516 17
135.043 1660 19
139.0531 956 10
140.0476 1916 22
141.0679 952 10
145.0645 796 9
146.0584 17924 205
147.0624 2032 23
150.0457 988 11
151.0531 1872 21
152.0607 13960 160
153.0673 4564 52
154.0641 2000 22
155.0585 604 6
155.0694 612 7
156.0797 496 5
163.0541 660 7
164.0608 884 10
165.0682 22516 258
167.0718 5320 61
167.0825 4896 56
168.0551 648 7
168.0784 3740 42
169.063 3328 38
169.0801 512 5
169.092 472 5
176.0604 7152 82
177.0677 7976 91
178.0759 37104 426
179.0825 19148 220
180.0793 37368 429
181.0628 5104 58
181.0827 5172 59
182.0681 1296 14
182.0958 820 9
188.0511 512 5
189.0686 3552 40
190.0641 5288 60
191.0708 2280 26
191.0841 2072 23
192.056 1052 12
192.0796 4304 49
193.0866 14216 163
194.0714 3808 43
194.0949 30620 351
195.0792 5224 60
195.0986 5428 62
196.08 1916 22
202.0675 664 7
203.0716 9108 104
204.0787 6928 79
205.0638 736 8
205.0848 1960 22
206.0584 19672 226
206.0954 3968 45
207.0667 14248 163
207.0767 11320 130
207.0989 1420 16
208.0844 7772 89
208.1101 792 9
209.0806 2356 27
210.0662 752 8
210.0907 896 10
211.0721 1072 12
218.0947 504 5
220.0753 2792 32
221.0464 464 5
221.0814 1992 22
222.0898 10860 124
223.0969 7184 82
224.1032 1820 20
235.073 2072 23
236.071 936 10
236.1067 1120 12
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