ACCESSION: MSBNK-Athens_Univ-AU263904
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.815 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: splash10-001i-0930000000-140e9d8e8f7c63f5574a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.8
116.0487 C8H6N+ 2 116.0495 -7.03
117.0557 C5H9O3+ 2 117.0546 9.51
118.0639 C8H8N+ 2 118.0651 -10.65
119.0482 C8H7O+ 1 119.0491 -8.04
119.0674 C7[13]CH8N+ 1 119.069 -13.4
121.0634 C8H9O+ 1 121.0648 -11.17
128.0491 C9H6N+ 2 128.0495 -2.67
128.0599 C10H8+ 1 128.0621 -16.96
130.064 C9H8N+ 2 130.0651 -8.72
131.0717 C9H9N+ 2 131.073 -9.65
132.0427 C5H8O4+ 2 132.0417 7.3
132.0786 C6H12O3+ 2 132.0781 3.64
133.049 C5H9O4+ 2 133.0495 -4.06
133.0822 C5[13]CH12O3+ 1 133.082 1.78
135.0428 C8H7O2+ 1 135.0441 -8.99
140.0483 C10H6N+ 2 140.0495 -8.21
141.0694 C11H9+ 1 141.0699 -3.67
146.0585 C9H8NO+ 2 146.06 -10.51
147.0633 C8[13]CH8NO+ 1 147.0639 -4.45
152.0604 C12H8+ 1 152.0621 -10.65
153.0677 C12H9+ 1 153.0699 -14.41
154.0641 C11H8N+ 2 154.0651 -6.97
156.0797 C11H10N+ 2 156.0808 -6.79
162.0905 C10H12NO+ 2 162.0913 -4.89
165.0681 C13H9+ 1 165.0699 -10.46
167.0833 C13H11+ 1 167.0855 -13.59
168.0806 C12H10N+ 2 168.0808 -0.83
169.0633 C12H9O+ 1 169.0648 -8.79
176.0612 C14H8+ 1 176.0621 -4.91
177.0681 C14H9+ 1 177.0699 -10.2
178.0758 C14H10+ 1 178.0777 -10.43
179.0835 C14H11+ 1 179.0855 -11.06
180.0795 C13H10N+ 2 180.0808 -7.13
181.0632 C13H9O+ 1 181.0648 -8.75
181.0836 C12[13]CH10N+ 1 181.0847 -6.16
182.0944 C10H14O3+ 2 182.0937 3.46
183.0799 C13H11O+ 1 183.0804 -3.04
189.069 C15H9+ 1 189.0699 -4.53
190.0646 C14H8N+ 2 190.0651 -2.98
191.0835 C15H11+ 1 191.0855 -10.44
192.0804 C14H10N+ 2 192.0808 -2.18
193.0874 C14H11N+ 2 193.0886 -6.44
194.0711 C14H10O+ 1 194.0726 -7.86
194.095 C14H12N+ 2 194.0964 -7.4
195.0782 C14H11O+ 1 195.0804 -11.43
195.0996 C13[13]CH12N+ 1 195.1003 -3.88
196.0824 C13[13]CH11O+ 1 196.0843 -9.76
196.1063 C11H16O3+ 1 196.1094 -15.53
203.0714 C12H11O3+ 2 203.0703 5.63
204.0793 C15H10N+ 2 204.0808 -6.99
205.084 C14[13]CH10N+ 1 205.0847 -3.44
206.0586 C11H10O4+ 2 206.0574 5.85
206.095 C12H14O3+ 2 206.0937 6.14
207.0676 C14H9NO+ 2 207.0679 -1.27
207.0767 C15H11O+ 1 207.0804 -18.01
207.1005 C12H15O3+ 2 207.1016 -5.3
208.0859 C15H12O+ 1 208.0883 -11.37
209.0882 C14[13]CH12O+ 1 209.0922 -19.12
210.0662 C14H10O2+ 1 210.0675 -6.38
210.0905 C14H12NO+ 2 210.0913 -4
211.0749 C14H11O2+ 1 211.0754 -2.23
220.0747 C15H10NO+ 2 220.0757 -4.65
221.0811 C12H13O4+ 2 221.0808 1.17
222.0903 C15H12NO+ 2 222.0913 -4.68
223.0976 C15H13NO+ 2 223.0992 -7.02
224.1026 C14[13]CH13NO+ 1 224.1031 -1.89
225.1074 C12H17O4+ 1 225.1121 -21.22
232.0754 C16H10NO+ 2 232.0757 -1.25
232.086 C17H12O+ 1 232.0883 -9.96
235.0739 C16H11O2+ 1 235.0754 -6.33
236.0764 C15H10NO2+ 1 236.0706 24.74
236.1055 C13H16O4+ 2 236.1043 5.01
237.1139 C16H15NO+ 2 237.1148 -4.02
238.0862 C15H12NO2+ 1 238.0863 -0.38
238.1231 C16H16NO+ 2 238.1226 2.05
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
115.0536 1448 10
116.0487 39824 301
117.0557 20436 154
118.0639 26056 197
119.0482 2640 19
119.0674 2504 18
121.0634 1516 11
128.0491 1448 10
128.0599 836 6
130.064 48172 364
131.0717 132020 999
132.0427 2640 19
132.0786 40868 309
133.049 720 5
133.0822 4144 31
135.0428 3424 25
140.0483 920 6
141.0694 1056 7
146.0585 29020 219
147.0633 2984 22
152.0604 5652 42
153.0677 3428 25
154.0641 1148 8
156.0797 708 5
162.0905 3404 25
165.0681 12308 93
167.0833 8572 64
168.0806 2360 17
169.0633 1160 8
176.0612 3188 24
177.0681 6144 46
178.0758 21420 162
179.0835 16996 128
180.0795 31976 241
181.0632 2780 21
181.0836 5912 44
182.0944 752 5
183.0799 688 5
189.069 1132 8
190.0646 2152 16
191.0835 2476 18
192.0804 2292 17
193.0874 12052 91
194.0711 4540 34
194.095 42260 319
195.0782 8020 60
195.0996 10308 78
196.0824 1792 13
196.1063 1200 9
203.0714 6316 47
204.0793 11444 86
205.084 3016 22
206.0586 9236 69
206.095 5104 38
207.0676 22316 168
207.0767 18640 141
207.1005 2512 19
208.0859 19548 147
209.0882 4248 32
210.0662 1124 8
210.0905 1060 8
211.0749 2872 21
220.0747 2552 19
221.0811 3272 24
222.0903 30760 232
223.0976 36312 274
224.1026 8076 61
225.1074 1012 7
232.0754 764 5
232.086 684 5
235.0739 8176 61
236.0764 2524 19
236.1055 952 7
237.1139 1568 11
238.0862 872 6
238.1231 680 5
//
