ACCESSION: MSBNK-Eawag-EQ346302
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3463
CH$NAME: Kresoxim-methyl acid
CH$NAME: (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17NO4
CH$EXACT_MASS: 299.11576
CH$SMILES: O=C(O)\C(=N\OC)c2ccccc2COc1ccccc1C
CH$IUPAC: InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+
CH$LINK: CAS
1007364-30-8
CH$LINK: PUBCHEM
CID:20055208
CH$LINK: INCHIKEY
LXOPDEDFRXZTNO-FBMGVBCBSA-N
CH$LINK: CHEMSPIDER
16736371
CH$LINK: COMPTOX
DTXSID70891487
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1227
MS$FOCUSED_ION: PRECURSOR_M/Z 300.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0590000000-af154629bc78dab9bc38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.32
89.0385 C7H5+ 1 89.0386 -0.86
91.0542 C7H7+ 1 91.0542 -0.18
104.0495 C7H6N+ 1 104.0495 0.04
107.0491 C7H7O+ 1 107.0491 -0.2
109.0652 C7H9O+ 1 109.0648 3.38
116.0495 C8H6N+ 1 116.0495 -0.13
117.0572 C8H7N+ 1 117.0573 -0.52
118.0652 C8H8N+ 1 118.0651 0.46
119.0494 C8H7O+ 1 119.0491 1.92
121.0648 C8H9O+ 1 121.0648 -0.01
130.0653 C9H8N+ 1 130.0651 1.57
132.0444 C8H6NO+ 1 132.0444 -0.08
134.06 C8H8NO+ 1 134.06 -0.3
135.044 C8H7O2+ 1 135.0441 -0.41
146.06 C9H8NO+ 1 146.06 -0.14
147.0679 C9H9NO+ 1 147.0679 0.3
148.0757 C9H10NO+ 1 148.0757 0.27
165.0693 C13H9+ 1 165.0699 -3.68
166.0651 C12H8N+ 1 166.0651 0.15
166.0773 C13H10+ 1 166.0777 -2.6
167.0733 C12H9N+ 1 167.073 1.91
167.0855 C13H11+ 1 167.0855 -0.4
168.0806 C12H10N+ 1 168.0808 -0.99
178.0777 C14H10+ 1 178.0777 -0.07
179.0855 C14H11+ 1 179.0855 -0.04
180.0807 C13H10N+ 1 180.0808 -0.42
181.0887 C13H11N+ 1 181.0886 0.77
181.1011 C14H13+ 1 181.1012 -0.59
182.0965 C13H12N+ 1 182.0964 0.13
191.0722 C14H9N+ 1 191.073 -3.77
191.0855 C15H11+ 1 191.0855 0.07
192.0655 C10H10NO3+ 1 192.0655 -0.15
193.0888 C14H11N+ 1 193.0886 0.82
194.0727 C14H10O+ 1 194.0726 0.48
194.0964 C14H12N+ 1 194.0964 0.07
195.0805 C14H11O+ 1 195.0804 0.2
195.1041 C14H13N+ 1 195.1043 -0.77
196.1121 C14H14N+ 1 196.1121 -0.08
197.0961 C14H13O+ 1 197.0961 -0.01
204.0808 C15H10N+ 1 204.0808 0.31
205.0882 C15H11N+ 1 205.0886 -2.2
206.0601 C14H8NO+ 1 206.06 0.39
206.0965 C15H12N+ 1 206.0964 0.21
207.0678 C14H9NO+ 1 207.0679 -0.12
207.0804 C15H11O+ 1 207.0804 -0.1
207.1041 C15H13N+ 1 207.1043 -0.68
208.0884 C15H12O+ 1 208.0883 0.69
209.0836 C14H11NO+ 1 209.0835 0.45
209.0961 C15H13O+ 1 209.0961 -0.15
221.083 C15H11NO+ 1 221.0835 -2.24
222.0914 C15H12NO+ 1 222.0913 0.04
223.0992 C15H13NO+ 1 223.0992 0.15
224.107 C15H14NO+ 1 224.107 0.09
225.0908 C15H13O2+ 1 225.091 -0.74
232.0759 C16H10NO+ 1 232.0757 0.77
232.0866 C15H10N3+ 1 232.0869 -1.48
234.0916 C16H12NO+ 1 234.0913 1.11
235.0754 C16H11O2+ 1 235.0754 0.02
236.0714 C15H10NO2+ 1 236.0706 3.45
236.083 C16H12O2+ 1 236.0832 -0.77
238.1227 C16H16NO+ 1 238.1226 0.29
240.1019 C15H14NO2+ 1 240.1019 0.19
250.0864 C16H12NO2+ 1 250.0863 0.46
251.0945 C16H13NO2+ 1 251.0941 1.51
253.086 C16H13O3+ 1 253.0859 0.16
254.1175 C16H16NO2+ 1 254.1176 -0.06
268.0966 C16H14NO3+ 1 268.0968 -0.78
282.1125 C17H16NO3+ 1 282.1125 0.14
286.082 C14H12N3O4+ 1 286.0822 -0.92
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
59.0492 251890.6 5
89.0385 102884.3 2
91.0542 1075762 24
104.0495 96673.2 2
107.0491 776409.4 17
109.0652 71019.9 1
116.0495 26014950 596
117.0572 2115162.2 48
118.0652 171112.8 3
119.0494 57024.3 1
121.0648 1946523.5 44
130.0653 54245.8 1
132.0444 964896.8 22
134.06 1438051.6 32
135.044 1603979.6 36
146.06 3251259 74
147.0679 100586.7 2
148.0757 237978.5 5
165.0693 155738.1 3
166.0651 51727.3 1
166.0773 45787.4 1
167.0733 290376.4 6
167.0855 311833.2 7
168.0806 302832.5 6
178.0777 155193.2 3
179.0855 2191644.2 50
180.0807 450775.3 10
181.0887 925235.1 21
181.1011 1342006.8 30
182.0965 410086 9
191.0722 53490.1 1
191.0855 446813.6 10
192.0655 2502876.2 57
193.0888 45555.9 1
194.0727 1543297.1 35
194.0964 2986976.2 68
195.0805 487019 11
195.1041 138805.9 3
196.1121 2399754.5 55
197.0961 249844.2 5
204.0808 746572.9 17
205.0882 49237.9 1
206.0601 53291.6 1
206.0965 706103.6 16
207.0678 604811 13
207.0804 777062.7 17
207.1041 518405.8 11
208.0884 718174.5 16
209.0836 5514301 126
209.0961 7100756 162
221.083 105112.8 2
222.0914 43554828 999
223.0992 1939216.9 44
224.107 11275788 258
225.0908 458185.2 10
232.0759 123725.2 2
232.0866 83753.6 1
234.0916 102723.1 2
235.0754 14332772 328
236.0714 69413 1
236.083 305077.4 6
238.1227 440917.8 10
240.1019 228106.9 5
250.0864 761704.8 17
251.0945 182232.7 4
253.086 1510348.1 34
254.1175 3547492.5 81
268.0966 303529.3 6
282.1125 1404239.8 32
286.082 49351.4 1
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