ACCESSION: MSBNK-Eawag-EQ346306
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014r-5910000000-786110577abbcdf41a1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.63
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.38
61.0071 C5H+ 1 61.0073 -2.73
62.015 C5H2+ 1 62.0151 -1.64
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 0.38
65.0386 C5H5+ 1 65.0386 -0.25
66.0463 C5H6+ 1 66.0464 -0.93
75.0227 C6H3+ 1 75.0229 -2.89
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 -0.26
88.0181 C6H2N+ 1 88.0182 -1.08
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
92.0497 C6H6N+ 1 92.0495 2
93.0698 C7H9+ 1 93.0699 -0.5
94.0414 C6H6O+ 1 94.0413 0.57
95.0491 C6H7O+ 1 95.0491 -0.01
103.0414 C7H5N+ 1 103.0417 -2.14
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.25
105.0335 C7H5O+ 1 105.0335 0.37
105.0447 C6H5N2+ 1 105.0447 -0.04
107.0491 C7H7O+ 1 107.0491 -0.39
114.0341 C8H4N+ 1 114.0338 2.14
115.0416 C8H5N+ 1 115.0417 -0.53
115.0543 C9H7+ 1 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 -0.05
117.0573 C8H7N+ 1 117.0573 -0.18
118.0413 C8H6O+ 1 118.0413 -0.31
118.0651 C8H8N+ 1 118.0651 -0.05
119.0492 C8H7O+ 1 119.0491 0.24
119.0604 C7H7N2+ 1 119.0604 0.3
121.0648 C8H9O+ 1 121.0648 -0.34
127.0542 C10H7+ 1 127.0542 -0.52
128.0495 C9H6N+ 1 128.0495 -0.12
128.062 C10H8+ 1 128.0621 -0.09
129.0445 C8H5N2+ 1 129.0447 -1.9
129.0699 C10H9+ 1 129.0699 -0.05
130.0287 C8H4NO+ 1 130.0287 -0.16
130.0652 C9H8N+ 1 130.0651 0.8
132.0444 C8H6NO+ 1 132.0444 -0.23
133.0521 C8H7NO+ 1 133.0522 -0.79
134.06 C8H8NO+ 1 134.06 -0.15
135.0439 C8H7O2+ 1 135.0441 -1.01
135.0552 C7H7N2O+ 1 135.0553 -0.96
139.0541 C11H7+ 1 139.0542 -0.84
140.0494 C10H6N+ 1 140.0495 -0.4
140.0619 C11H8+ 1 140.0621 -1.01
141.0698 C11H9+ 1 141.0699 -0.33
142.0654 C10H8N+ 1 142.0651 1.65
145.0649 C10H9O+ 1 145.0648 0.61
146.0602 C9H8NO+ 1 146.06 0.82
148.0754 C9H10NO+ 1 148.0757 -2.23
151.0541 C12H7+ 1 151.0542 -0.97
152.0621 C12H8+ 1 152.0621 0.05
153.0573 C11H7N+ 1 153.0573 -0.07
153.0699 C12H9+ 1 153.0699 -0.11
154.0651 C11H8N+ 1 154.0651 -0.1
154.0777 C12H10+ 1 154.0777 -0.08
155.0603 C10H7N2+ 1 155.0604 -0.35
156.0808 C11H10N+ 1 156.0808 -0.04
161.0469 C9H7NO2+ 1 161.0471 -1.3
163.0543 C13H7+ 1 163.0542 0.7
164.0621 C13H8+ 1 164.0621 0.36
165.0699 C13H9+ 1 165.0699 0.2
166.0653 C12H8N+ 1 166.0651 1.35
166.0777 C13H10+ 1 166.0777 -0.25
167.073 C12H9N+ 1 167.073 0.18
167.085 C13H11+ 1 167.0855 -2.91
168.0568 C12H8O+ 1 168.057 -1.05
168.0808 C12H10N+ 1 168.0808 0.2
169.0648 C12H9O+ 1 169.0648 -0.01
170.0602 C11H8NO+ 1 170.06 0.7
176.062 C14H8+ 1 176.0621 -0.01
177.0577 C13H7N+ 1 177.0573 2.14
177.0698 C14H9+ 1 177.0699 -0.38
178.0656 C13H8N+ 1 178.0651 2.66
178.0777 C14H10+ 1 178.0777 -0.23
179.0603 C12H7N2+ 1 179.0604 -0.25
179.073 C13H9N+ 1 179.073 0.39
179.0854 C14H11+ 1 179.0855 -0.88
180.0807 C13H10N+ 1 180.0808 -0.2
181.0647 C13H9O+ 1 181.0648 -0.39
181.0886 C13H11N+ 1 181.0886 -0.17
182.0725 C13H10O+ 1 182.0726 -0.75
188.0492 C14H6N+ 1 188.0495 -1.52
189.0574 C14H7N+ 1 189.0573 0.74
189.0698 C15H9+ 1 189.0699 -0.41
190.0651 C14H8N+ 1 190.0651 -0.19
190.0777 C15H10+ 1 190.0777 0.04
191.073 C14H9N+ 1 191.073 0.31
191.0858 C15H11+ 1 191.0855 1.48
192.0572 C14H8O+ 1 192.057 1.22
192.0807 C14H10N+ 1 192.0808 -0.55
193.0886 C14H11N+ 1 193.0886 0.2
194.0727 C14H10O+ 1 194.0726 0.17
194.0965 C14H12N+ 1 194.0964 0.28
195.0804 C14H11O+ 1 195.0804 -0.31
196.0755 C13H10NO+ 1 196.0757 -0.82
202.0648 C15H8N+ 1 202.0651 -1.51
203.0729 C15H9N+ 1 203.073 -0.3
204.0808 C15H10N+ 1 204.0808 0.17
205.0652 C15H9O+ 1 205.0648 2.09
205.0756 C14H9N2+ 1 205.076 -2.02
206.0601 C14H8NO+ 1 206.06 0.34
206.0964 C15H12N+ 1 206.0964 -0.37
207.0679 C14H9NO+ 1 207.0679 0.36
207.0804 C15H11O+ 1 207.0804 -0.2
208.0758 C14H10NO+ 1 208.0757 0.43
208.0882 C15H12O+ 1 208.0883 -0.37
209.0835 C14H11NO+ 1 209.0835 -0.22
210.067 C14H10O2+ 1 210.0675 -2.34
219.0675 C15H9NO+ 1 219.0679 -1.49
220.0758 C15H10NO+ 1 220.0757 0.32
221.0465 C14H7NO2+ 1 221.0471 -2.67
221.0832 C15H11NO+ 1 221.0835 -1.61
222.0914 C15H12NO+ 1 222.0913 0.27
223.0992 C15H13NO+ 1 223.0992 0.2
224.1068 C15H14NO+ 1 224.107 -0.81
235.0756 C16H11O2+ 1 235.0754 1.04
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
50.015 95173.9 3
51.0229 143722.7 5
53.0022 89604.6 3
53.0386 412692.1 15
55.0178 128582.4 4
61.0071 29609.2 1
62.015 151888.2 5
63.0229 2163919.2 80
64.0182 51946 1
65.0386 3879773 144
66.0463 141002.1 5
75.0227 43391.1 1
77.0385 636843.2 23
78.0464 205435 7
79.0542 614377.3 22
81.0335 130546.1 4
88.0181 43104.9 1
89.0385 26842872 999
90.0338 1197684.1 44
90.0464 1135924.2 42
91.0542 5448327 202
92.0497 31498.4 1
93.0698 175604 6
94.0414 30249.9 1
95.0491 1559413.1 58
103.0414 30810.6 1
103.0542 122340.8 4
104.0494 707801.9 26
105.0335 82031.5 3
105.0447 872888.6 32
107.0491 363159.5 13
114.0341 33592.6 1
115.0416 391170.8 14
115.0543 347536.3 12
116.0495 17229024 641
117.0573 1668171.8 62
118.0413 151809.6 5
118.0651 107568.4 4
119.0492 97756.9 3
119.0604 30475.3 1
121.0648 719101.2 26
127.0542 124917.5 4
128.0495 152647.4 5
128.062 301463.2 11
129.0445 85133.3 3
129.0699 130237.8 4
130.0287 47275.1 1
130.0652 56248.2 2
132.0444 546559.6 20
133.0521 98531 3
134.06 938910.5 34
135.0439 109116.8 4
135.0552 33932.9 1
139.0541 270749.9 10
140.0494 426853.7 15
140.0619 97882.3 3
141.0698 424872 15
142.0654 45216.4 1
145.0649 103208 3
146.0602 120546 4
148.0754 28857.5 1
151.0541 360480.9 13
152.0621 3844340 143
153.0573 128691.4 4
153.0699 901950 33
154.0651 283286.8 10
154.0777 53290.2 1
155.0603 222105.6 8
156.0808 35959.2 1
161.0469 47780.4 1
163.0543 138922.1 5
164.0621 293542.1 10
165.0699 5865422.5 218
166.0653 557711.2 20
166.0777 1016516.7 37
167.073 1152798 42
167.085 305510.3 11
168.0568 106187.8 3
168.0808 209617.8 7
169.0648 1095454.9 40
170.0602 28082.8 1
176.062 1951105.8 72
177.0577 307136 11
177.0698 889459.8 33
178.0656 2042243.6 76
178.0777 6907509.5 257
179.0603 456284.9 16
179.073 1075353.1 40
179.0854 1557728.8 57
180.0807 7537496 280
181.0647 836547.4 31
181.0886 287828.1 10
182.0725 87119.9 3
188.0492 35572.9 1
189.0574 209263.7 7
189.0698 732231.1 27
190.0651 1374585.5 51
190.0777 176476.9 6
191.073 452264.2 16
191.0858 168750 6
192.0572 84841.1 3
192.0807 1085547 40
193.0886 1954395.4 72
194.0727 1417158.5 52
194.0965 1580228 58
195.0804 253490.8 9
196.0755 146853.2 5
202.0648 157533.5 5
203.0729 1778768.9 66
204.0808 876906.5 32
205.0652 72832.6 2
205.0756 37623.3 1
206.0601 4392313 163
206.0964 416649.8 15
207.0679 807815.1 30
207.0804 410771.4 15
208.0758 441495.2 16
208.0882 127531.9 4
209.0835 603900.3 22
210.067 51019.6 1
219.0675 48243.6 1
220.0758 489126.2 18
221.0465 38851.7 1
221.0832 87222.5 3
222.0914 330557.4 12
223.0992 150888.6 5
224.1068 85885 3
235.0756 112931.6 4
//
