ACCESSION: MSBNK-Eawag-EQ346305
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014r-3920000000-439975bcd9f15f5adc5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 0.43
69.0334 C4H5O+ 1 69.0335 -0.89
77.0385 C6H5+ 1 77.0386 -1.12
78.0463 C6H6+ 1 78.0464 -1.43
79.0542 C6H7+ 1 79.0542 -0.72
81.0334 C5H5O+ 1 81.0335 -1.5
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.04
94.0412 C6H6O+ 1 94.0413 -1.13
95.0491 C6H7O+ 1 95.0491 -0.12
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 0.04
105.0334 C7H5O+ 1 105.0335 -1.15
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0412 C7H6O+ 1 106.0413 -1.19
107.0491 C7H7O+ 1 107.0491 -0.48
108.0568 C7H8O+ 1 108.057 -1.72
109.0647 C7H9O+ 1 109.0648 -0.84
115.0415 C8H5N+ 1 115.0417 -0.96
115.0545 C9H7+ 1 115.0542 2.29
116.0494 C8H6N+ 1 116.0495 -0.22
117.0572 C8H7N+ 1 117.0573 -0.52
118.0415 C8H6O+ 1 118.0413 1.22
118.0652 C8H8N+ 1 118.0651 0.63
119.0367 C7H5NO+ 1 119.0366 1.55
119.0492 C8H7O+ 1 119.0491 0.41
119.0603 C7H7N2+ 1 119.0604 -0.79
121.0648 C8H9O+ 1 121.0648 -0.26
128.0496 C9H6N+ 1 128.0495 0.66
128.062 C10H8+ 1 128.0621 -0.09
129.0697 C10H9+ 1 129.0699 -1.14
130.0287 C8H4NO+ 1 130.0287 -0.54
130.0651 C9H8N+ 1 130.0651 0.11
132.0444 C8H6NO+ 1 132.0444 0.15
133.0523 C8H7NO+ 1 133.0522 0.94
134.06 C8H8NO+ 1 134.06 -0.52
135.044 C8H7O2+ 1 135.0441 -0.56
135.0552 C7H7N2O+ 1 135.0553 -0.96
139.0539 C11H7+ 1 139.0542 -1.99
140.0494 C10H6N+ 1 140.0495 -0.68
140.062 C11H8+ 1 140.0621 -0.15
141.0699 C11H9+ 1 141.0699 0.31
142.0649 C10H8N+ 1 142.0651 -1.38
145.065 C10H9O+ 1 145.0648 1.23
146.0599 C9H8NO+ 1 146.06 -0.62
147.0678 C9H9NO+ 1 147.0679 -0.17
148.0757 C9H10NO+ 1 148.0757 0.34
151.054 C12H7+ 1 151.0542 -1.5
152.062 C12H8+ 1 152.0621 -0.01
153.0575 C11H7N+ 1 153.0573 1.3
153.0699 C12H9+ 1 153.0699 -0.11
154.0651 C11H8N+ 1 154.0651 0.03
154.0775 C12H10+ 1 154.0777 -1.5
155.0604 C10H7N2+ 1 155.0604 0.16
155.0728 C11H9N+ 1 155.073 -0.71
155.0854 C12H11+ 1 155.0855 -1.08
156.0807 C11H10N+ 1 156.0808 -0.23
161.0472 C9H7NO2+ 1 161.0471 0.62
164.0618 C13H8+ 1 164.0621 -1.47
165.0699 C13H9+ 1 165.0699 -0.04
166.0653 C12H8N+ 1 166.0651 1.29
166.0777 C13H10+ 1 166.0777 -0.01
167.073 C12H9N+ 1 167.073 0.53
167.0854 C13H11+ 1 167.0855 -0.94
168.0571 C12H8O+ 1 168.057 0.5
168.0807 C12H10N+ 1 168.0808 -0.33
169.0648 C12H9O+ 1 169.0648 0.17
175.0542 C14H7+ 1 175.0542 0.02
176.062 C14H8+ 1 176.0621 -0.12
177.0572 C13H7N+ 1 177.0573 -0.79
177.0699 C14H9+ 1 177.0699 0.08
178.0658 C13H8N+ 1 178.0651 3.9
178.0776 C14H10+ 1 178.0777 -0.35
179.0611 C12H7N2+ 1 179.0604 4.33
179.0731 C13H9N+ 1 179.073 1
179.0854 C14H11+ 1 179.0855 -0.65
180.0807 C13H10N+ 1 180.0808 -0.25
181.0648 C13H9O+ 1 181.0648 -0.01
181.0886 C13H11N+ 1 181.0886 -0.17
181.1011 C14H13+ 1 181.1012 -0.48
182.0597 C12H8NO+ 1 182.06 -1.81
182.0724 C13H10O+ 1 182.0726 -1.19
183.0808 C13H11O+ 1 183.0804 2.12
189.0574 C14H7N+ 1 189.0573 0.53
189.0699 C15H9+ 1 189.0699 0.23
190.0651 C14H8N+ 1 190.0651 -0.35
190.0777 C15H10+ 1 190.0777 -0.06
191.0729 C14H9N+ 1 191.073 -0.42
191.0853 C15H11+ 1 191.0855 -1.29
192.0571 C14H8O+ 1 192.057 0.54
192.0807 C14H10N+ 1 192.0808 -0.45
193.0886 C14H11N+ 1 193.0886 0.1
194.0726 C14H10O+ 1 194.0726 0.07
194.0964 C14H12N+ 1 194.0964 -0.08
195.0804 C14H11O+ 1 195.0804 -0.11
195.1046 C14H13N+ 1 195.1043 1.94
196.0759 C13H10NO+ 1 196.0757 0.92
196.112 C14H14N+ 1 196.1121 -0.54
202.065 C15H8N+ 1 202.0651 -0.57
203.0729 C15H9N+ 1 203.073 -0.1
204.0809 C15H10N+ 1 204.0808 0.41
205.0763 C14H9N2+ 1 205.076 1.24
205.0885 C15H11N+ 1 205.0886 -0.69
206.0601 C14H8NO+ 1 206.06 0.24
206.0964 C15H12N+ 1 206.0964 0.07
207.0679 C14H9NO+ 1 207.0679 0.41
207.0804 C15H11O+ 1 207.0804 -0.25
207.1038 C15H13N+ 1 207.1043 -2.08
208.0757 C14H10NO+ 1 208.0757 0.14
208.0882 C15H12O+ 1 208.0883 -0.22
209.0835 C14H11NO+ 1 209.0835 -0.12
210.0676 C14H10O2+ 1 210.0675 0.19
210.0913 C14H12NO+ 1 210.0913 -0.05
211.0757 C14H11O2+ 1 211.0754 1.68
219.0681 C15H9NO+ 1 219.0679 1.12
220.0756 C15H10NO+ 1 220.0757 -0.59
221.0481 C14H7NO2+ 1 221.0471 4.21
221.0834 C15H11NO+ 1 221.0835 -0.3
222.0913 C15H12NO+ 1 222.0913 0
223.0991 C15H13NO+ 1 223.0992 -0.11
224.1071 C15H14NO+ 1 224.107 0.62
235.0636 C15H9NO2+ 1 235.0628 3.66
235.0753 C16H11O2+ 1 235.0754 -0.11
236.0705 C15H10NO2+ 1 236.0706 -0.49
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
51.0229 94255.2 3
53.0386 266905.7 9
55.0178 33077.6 1
63.0229 695886.6 23
65.0386 2478806.5 83
66.0464 48280.3 1
69.0334 36368.8 1
77.0385 412681.9 13
78.0463 168007.7 5
79.0542 803793.1 27
81.0334 52230.6 1
89.0385 17827010 602
90.0338 558813.3 18
90.0464 518134.9 17
91.0542 7838281.5 264
93.0699 305993.1 10
94.0412 32276 1
95.0491 1050874.8 35
103.0543 96106.4 3
104.0495 779600.7 26
105.0334 86853.3 2
105.0447 502005.8 16
106.0412 33751.1 1
107.0491 552901.1 18
108.0568 49688.3 1
109.0647 50891.2 1
115.0415 277248.7 9
115.0545 167438.1 5
116.0494 29563900 999
117.0572 2352685.8 79
118.0415 105780.3 3
118.0652 282025.8 9
119.0367 50280.2 1
119.0492 186692.9 6
119.0603 30432.2 1
121.0648 1368947.2 46
128.0496 168666.7 5
128.062 137601.2 4
129.0697 47486.8 1
130.0287 104687.7 3
130.0651 119875.1 4
132.0444 1308932.1 44
133.0523 82786.7 2
134.06 1745282.8 58
135.044 359583.7 12
135.0552 135439.8 4
139.0539 180755.5 6
140.0494 230110.6 7
140.062 32692.9 1
141.0699 463621.3 15
142.0649 31583 1
145.065 55005.1 1
146.0599 431585.7 14
147.0678 39328.2 1
148.0757 93616 3
151.054 173206.2 5
152.062 2576101.8 87
153.0575 42589.2 1
153.0699 692731.3 23
154.0651 292815.7 9
154.0775 45729.3 1
155.0604 137272.2 4
155.0728 44362.4 1
155.0854 34300.9 1
156.0807 56272.5 1
161.0472 196712.5 6
164.0618 175513.6 5
165.0699 4169589.8 140
166.0653 712704.1 24
166.0777 1527397.4 51
167.073 1038666.8 35
167.0854 1089779.6 36
168.0571 36240.9 1
168.0807 344927.5 11
169.0648 550777 18
175.0542 29936.2 1
176.062 1487070.2 50
177.0572 111683.5 3
177.0699 1480470.6 50
178.0658 1267479.4 42
178.0776 6486965 219
179.0611 217093.5 7
179.0731 1593696.5 53
179.0854 2856454.8 96
180.0807 8284399.5 279
181.0648 695066.6 23
181.0886 795651.5 26
181.1011 53136.6 1
182.0597 45524.9 1
182.0724 226169.9 7
183.0808 29611.8 1
189.0574 266736.5 9
189.0699 602205.1 20
190.0651 941500.9 31
190.0777 356112.8 12
191.0729 381763.7 12
191.0853 213932 7
192.0571 151496.1 5
192.0807 841694.2 28
193.0886 2965694.8 100
194.0726 2739784.5 92
194.0964 3473081.8 117
195.0804 827297.4 27
195.1046 92986 3
196.0759 152214.4 5
196.112 38289.9 1
202.065 98187.6 3
203.0729 2134754.2 72
204.0809 1530140 51
205.0763 129303.5 4
205.0885 208114.3 7
206.0601 4558533.5 154
206.0964 585868.3 19
207.0679 3429094.5 115
207.0804 1919964.1 64
207.1038 264636.1 8
208.0757 812458.8 27
208.0882 591250.3 19
209.0835 2364781.5 79
210.0676 170990.2 5
210.0913 90155.5 3
211.0757 125181.3 4
219.0681 48536.6 1
220.0756 518621 17
221.0481 33425.1 1
221.0834 297296.4 10
222.0913 1338039.5 45
223.0991 639306.4 21
224.1071 592346.3 20
235.0636 45063.7 1
235.0753 361673.9 12
236.0705 94833.1 3
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