ACCESSION: MSBNK-Eawag-EQ346308
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03y0-9700000000-8269873771026bc984bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 -0.3
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.37
55.0179 C3H3O+ 1 55.0178 0.16
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 0.43
67.9892 C3O2+ 1 67.9893 -0.6
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.41
79.0179 C5H3O+ 1 79.0178 1
79.0543 C6H7+ 1 79.0542 0.42
81.0335 C5H5O+ 1 81.0335 -0.26
86.015 C7H2+ 1 86.0151 -1.18
87.0229 C7H3+ 1 87.0229 -0.42
88.0182 C6H2N+ 1 88.0182 0.05
88.0307 C7H4+ 1 88.0308 -0.59
89.0386 C7H5+ 1 89.0386 -0.19
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.15
94.0414 C6H6O+ 1 94.0413 0.47
95.0491 C6H7O+ 1 95.0491 0.09
98.0152 C8H2+ 1 98.0151 0.7
99.0229 C8H3+ 1 99.0229 -0.17
101.0386 C8H5+ 1 101.0386 -0.16
102.0337 C7H4N+ 1 102.0338 -1.13
102.0464 C8H6+ 1 102.0464 -0.41
103.0543 C8H7+ 1 103.0542 0.32
104.0494 C7H6N+ 1 104.0495 -0.92
105.0447 C6H5N2+ 1 105.0447 0.05
107.0492 C7H7O+ 1 107.0491 0.27
108.0443 C6H6NO+ 1 108.0444 -0.56
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.39
114.0464 C9H6+ 1 114.0464 -0.19
115.0416 C8H5N+ 1 115.0417 -0.18
115.0542 C9H7+ 1 115.0542 0.03
116.0495 C8H6N+ 1 116.0495 -0.13
117.0573 C8H7N+ 1 117.0573 -0.09
119.0494 C8H7O+ 1 119.0491 2.17
125.0386 C10H5+ 1 125.0386 0.03
126.0464 C10H6+ 1 126.0464 0.38
127.0417 C9H5N+ 1 127.0417 0.31
127.0542 C10H7+ 1 127.0542 -0.05
128.0494 C9H6N+ 1 128.0495 -0.28
128.062 C10H8+ 1 128.0621 -0.09
129.0446 C8H5N2+ 1 129.0447 -0.58
132.0439 C8H6NO+ 1 132.0444 -3.56
137.0387 C11H5+ 1 137.0386 0.61
138.0465 C11H6+ 1 138.0464 0.79
139.0542 C11H7+ 1 139.0542 0.1
140.0495 C10H6N+ 1 140.0495 -0.11
140.0621 C11H8+ 1 140.0621 0.35
141.07 C11H9+ 1 141.0699 0.73
143.049 C10H7O+ 1 143.0491 -0.64
145.0647 C10H9O+ 1 145.0648 -0.35
146.0602 C9H8NO+ 1 146.06 1.37
149.0385 C12H5+ 1 149.0386 -0.31
150.0464 C12H6+ 1 150.0464 0.32
151.0542 C12H7+ 1 151.0542 0.15
152.0621 C12H8+ 1 152.0621 0.19
153.0575 C11H7N+ 1 153.0573 1.37
153.0697 C12H9+ 1 153.0699 -1.09
154.0653 C11H8N+ 1 154.0651 1.13
155.0604 C10H7N2+ 1 155.0604 -0.03
161.0379 C13H5+ 1 161.0386 -4.14
162.0464 C13H6+ 1 162.0464 0.3
163.0542 C13H7+ 1 163.0542 -0.04
164.0501 C12H6N+ 1 164.0495 3.56
164.062 C13H8+ 1 164.0621 -0.07
165.0699 C13H9+ 1 165.0699 0.32
166.0651 C12H8N+ 1 166.0651 -0.09
167.0491 C12H7O+ 1 167.0491 -0.43
167.0728 C12H9N+ 1 167.073 -1.08
168.057 C12H8O+ 1 168.057 0.26
169.0648 C12H9O+ 1 169.0648 0.17
170.0602 C11H8NO+ 1 170.06 1.06
174.0465 C14H6+ 1 174.0464 0.8
175.0421 C13H5N+ 1 175.0417 2.85
175.0543 C14H7+ 1 175.0542 0.3
176.062 C14H8+ 1 176.0621 -0.01
177.0574 C13H7N+ 1 177.0573 0.28
177.0695 C14H9+ 1 177.0699 -2.24
178.0655 C13H8N+ 1 178.0651 2.1
178.0776 C14H10+ 1 178.0777 -0.52
179.0604 C12H7N2+ 1 179.0604 -0.08
179.0729 C13H9N+ 1 179.073 -0.17
180.0806 C13H10N+ 1 180.0808 -0.92
181.0646 C13H9O+ 1 181.0648 -0.95
185.0597 C12H9O2+ 1 185.0597 0.18
187.054 C15H7+ 1 187.0542 -1.32
188.0494 C14H6N+ 1 188.0495 -0.51
188.0624 C15H8+ 1 188.0621 1.75
189.0572 C14H7N+ 1 189.0573 -0.8
189.0699 C15H9+ 1 189.0699 0.23
190.0651 C14H8N+ 1 190.0651 0.02
191.0729 C14H9N+ 1 191.073 -0.11
192.0569 C14H8O+ 1 192.057 -0.19
192.0806 C14H10N+ 1 192.0808 -0.86
193.065 C14H9O+ 1 193.0648 1.24
193.0884 C14H11N+ 1 193.0886 -0.83
194.0359 C13H6O2+ 1 194.0362 -1.6
194.06 C13H8NO+ 1 194.06 -0.05
196.0522 C13H8O2+ 1 196.0519 1.47
201.0574 C15H7N+ 1 201.0573 0.39
202.0653 C15H8N+ 1 202.0651 0.71
203.0605 C14H7N2+ 1 203.0604 0.47
203.0731 C15H9N+ 1 203.073 0.59
204.0555 C13H6N3+ 1 204.0556 -0.56
204.0809 C15H10N+ 1 204.0808 0.76
206.0602 C14H8NO+ 1 206.06 0.97
220.0758 C15H10NO+ 1 220.0757 0.5
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
50.0151 836325.8 51
51.0229 1349240 82
52.0182 34412.9 2
52.0308 25585.2 1
53.0022 514484.1 31
53.0386 608225.8 37
53.9975 131303.8 8
55.0179 121814.8 7
61.0073 548187.8 33
62.0151 2195278.2 134
63.0229 15383781 942
64.0182 1470361.1 90
64.0307 199153.9 12
65.0386 3324303.2 203
66.0464 84130.4 5
67.9892 80282.1 4
74.015 197349.5 12
75.0229 448280.1 27
76.0181 51493.8 3
76.0306 163006.7 9
77.0385 1056473.6 64
78.0464 318102.9 19
79.0179 50641.9 3
79.0543 132746.2 8
81.0335 111484.3 6
86.015 49912.9 3
87.0229 183637 11
88.0182 445541 27
88.0307 363376.8 22
89.0386 16303866 999
90.0339 1199970.2 73
90.0464 690905.1 42
91.0542 970340.9 59
94.0414 33470.2 2
95.0491 2105387.5 129
98.0152 31101.8 1
99.0229 113732.9 6
101.0386 30135.7 1
102.0337 48658.2 2
102.0464 520050.1 31
103.0543 173801 10
104.0494 265544 16
105.0447 1065350.2 65
107.0492 53413.4 3
108.0443 25087.9 1
113.0386 415377.8 25
114.0339 450034.1 27
114.0464 40699.6 2
115.0416 111067.7 6
115.0542 1691722 103
116.0495 839473.1 51
117.0573 215198.2 13
119.0494 94867 5
125.0386 307491.2 18
126.0464 791912 48
127.0417 44842.8 2
127.0542 454211.3 27
128.0494 106034.8 6
128.062 657343.8 40
129.0446 180312.3 11
132.0439 23831.2 1
137.0387 105188.6 6
138.0465 39481.9 2
139.0542 1662755.6 101
140.0495 666078.7 40
140.0621 116310.9 7
141.07 51480.8 3
143.049 43488.4 2
145.0647 249828 15
146.0602 33153 2
149.0385 153173.3 9
150.0464 2556233 156
151.0542 964788.4 59
152.0621 6210012 380
153.0575 183637 11
153.0697 255510.4 15
154.0653 139663.4 8
155.0604 551526.1 33
161.0379 32867.1 2
162.0464 119584.5 7
163.0542 1894329.5 116
164.0501 241307.9 14
164.062 1026494.5 62
165.0699 3945901 241
166.0651 345634.4 21
167.0491 41604.8 2
167.0728 266984.7 16
168.057 382205.7 23
169.0648 3482805.2 213
170.0602 169292.7 10
174.0465 163085.2 9
175.0421 31850.5 1
175.0543 51367.6 3
176.062 2228099 136
177.0574 1591185.6 97
177.0695 671405.2 41
178.0655 516932.5 31
178.0776 1508825.5 92
179.0604 1218962.5 74
179.0729 107924.9 6
180.0806 388168.7 23
181.0646 47153.2 2
185.0597 41638.3 2
187.054 151282.1 9
188.0494 395860.3 24
188.0624 33547.2 2
189.0572 42280.9 2
189.0699 352675.2 21
190.0651 774309.6 47
191.0729 522409.1 32
192.0569 22774.3 1
192.0806 196268.1 12
193.065 184335 11
193.0884 93143.2 5
194.0359 27043.1 1
194.06 119626.2 7
196.0522 122687 7
201.0574 268964.4 16
202.0653 42894.4 2
203.0605 33587.4 2
203.0731 52969.5 3
204.0555 45624.1 2
204.0809 96880.9 5
206.0602 104101.2 6
220.0758 44060.8 2
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