ACCESSION: MSBNK-Eawag-EQ346307
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00kr-8900000000-f0bbb2931c9bb70ccd42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.57
61.0072 C5H+ 1 61.0073 -1.09
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 0.05
66.0339 C4H4N+ 1 66.0338 0.67
66.0464 C5H6+ 1 66.0464 -0.02
74.0151 C6H2+ 1 74.0151 0.12
75.0227 C6H3+ 1 75.0229 -2.75
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.41
79.0541 C6H7+ 1 79.0542 -1.1
81.0334 C5H5O+ 1 81.0335 -0.88
87.0228 C7H3+ 1 87.0229 -2.03
88.0182 C6H2N+ 1 88.0182 0.39
88.0308 C7H4+ 1 88.0308 0.1
89.0386 C7H5+ 1 89.0386 -0.07
90.0339 C6H4N+ 1 90.0338 0.38
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.26
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.2
102.0339 C7H4N+ 1 102.0338 0.63
102.0463 C8H6+ 1 102.0464 -1.49
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.43
107.0491 C7H7O+ 1 107.0491 0.08
113.0385 C9H5+ 1 113.0386 -0.77
114.0339 C8H4N+ 1 114.0338 0.39
115.0416 C8H5N+ 1 115.0417 -0.18
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.21
117.0573 C8H7N+ 1 117.0573 -0.01
118.0414 C8H6O+ 1 118.0413 0.96
119.049 C8H7O+ 1 119.0491 -1.27
121.0647 C8H9O+ 1 121.0648 -0.59
125.0385 C10H5+ 1 125.0386 -0.77
126.0463 C10H6+ 1 126.0464 -1.04
127.0541 C10H7+ 1 127.0542 -1.23
128.0494 C9H6N+ 1 128.0495 -0.98
128.062 C10H8+ 1 128.0621 -0.09
129.0447 C8H5N2+ 1 129.0447 -0.5
129.07 C10H9+ 1 129.0699 0.57
130.04 C7H4N3+ 1 130.04 0.2
132.0445 C8H6NO+ 1 132.0444 0.6
134.0601 C8H8NO+ 1 134.06 0.15
138.0466 C11H6+ 1 138.0464 1.58
139.0542 C11H7+ 1 139.0542 0.1
140.0495 C10H6N+ 1 140.0495 -0.18
140.0618 C11H8+ 1 140.0621 -1.87
141.0697 C11H9+ 1 141.0699 -1.39
145.0648 C10H9O+ 1 145.0648 -0.28
146.0598 C9H8NO+ 1 146.06 -1.44
150.0464 C12H6+ 1 150.0464 0.32
151.0542 C12H7+ 1 151.0542 0.15
152.0621 C12H8+ 1 152.0621 0.25
153.0573 C11H7N+ 1 153.0573 0.13
153.0699 C12H9+ 1 153.0699 0.28
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.61
163.0542 C13H7+ 1 163.0542 -0.22
164.0495 C12H6N+ 1 164.0495 -0.16
164.062 C13H8+ 1 164.0621 -0.38
165.0699 C13H9+ 1 165.0699 0.38
166.0652 C12H8N+ 1 166.0651 0.27
166.0773 C13H10+ 1 166.0777 -2.24
167.073 C12H9N+ 1 167.073 0.3
167.0852 C13H11+ 1 167.0855 -2.2
168.0572 C12H8O+ 1 168.057 1.09
168.0805 C12H10N+ 1 168.0808 -1.94
169.0648 C12H9O+ 1 169.0648 0.17
170.06 C11H8NO+ 1 170.06 -0.41
174.0459 C14H6+ 1 174.0464 -3.17
175.054 C14H7+ 1 175.0542 -1.35
176.0621 C14H8+ 1 176.0621 0.33
177.0574 C13H7N+ 1 177.0573 0.79
177.0697 C14H9+ 1 177.0699 -0.77
178.0655 C13H8N+ 1 178.0651 2.27
178.0777 C14H10+ 1 178.0777 -0.18
179.0605 C12H7N2+ 1 179.0604 0.42
179.0726 C13H9N+ 1 179.073 -1.9
179.0853 C14H11+ 1 179.0855 -1.43
180.0808 C13H10N+ 1 180.0808 0.02
181.0648 C13H9O+ 1 181.0648 -0.17
183.0806 C13H11O+ 1 183.0804 0.7
188.0495 C14H6N+ 1 188.0495 0.18
188.062 C15H8+ 1 188.0621 -0.17
189.0571 C14H7N+ 1 189.0573 -1.11
189.0699 C15H9+ 1 189.0699 -0.14
190.0651 C14H8N+ 1 190.0651 -0.19
191.0729 C14H9N+ 1 191.073 -0.11
192.0566 C14H8O+ 1 192.057 -1.96
192.0808 C14H10N+ 1 192.0808 0.23
193.065 C14H9O+ 1 193.0648 1.24
193.0887 C14H11N+ 1 193.0886 0.36
194.0603 C13H8NO+ 1 194.06 1.49
194.0724 C14H10O+ 1 194.0726 -1.27
194.0964 C14H12N+ 1 194.0964 -0.08
195.0806 C14H11O+ 1 195.0804 0.86
196.0516 C13H8O2+ 1 196.0519 -1.64
196.0753 C13H10NO+ 1 196.0757 -1.74
201.0574 C15H7N+ 1 201.0573 0.69
202.0653 C15H8N+ 1 202.0651 0.71
203.06 C14H7N2+ 1 203.0604 -1.94
203.0728 C15H9N+ 1 203.073 -0.55
204.0556 C13H6N3+ 1 204.0556 -0.26
204.0808 C15H10N+ 1 204.0808 0.02
206.0602 C14H8NO+ 1 206.06 0.63
207.0676 C14H9NO+ 1 207.0679 -1.33
208.0757 C14H10NO+ 1 208.0757 -0.15
209.0836 C14H11NO+ 1 209.0835 0.45
219.0679 C15H9NO+ 1 219.0679 0.2
220.0757 C15H10NO+ 1 220.0757 0.23
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
50.0151 279086 10
51.023 510646.3 18
53.0022 234455.3 8
53.0386 655600.4 24
55.0178 89391.6 3
61.0072 114506 4
62.0151 641350.8 23
63.0229 9539547 349
64.0182 631789.4 23
64.0307 48715.8 1
65.0386 4688925.5 171
66.0339 83474.2 3
66.0464 164035.2 6
74.0151 28179.5 1
75.0227 172080.2 6
76.0307 49282.7 1
77.0385 1156411.4 42
78.0464 255017.8 9
79.0541 189748.9 6
81.0334 200588.7 7
87.0228 40208.9 1
88.0182 322161.2 11
88.0308 188484.7 6
89.0386 27278414 999
90.0339 2047326.9 74
90.0464 1253833.8 45
91.0542 2497849.2 91
94.0413 81068.8 2
95.0492 2274886.2 83
102.0339 29000.6 1
102.0463 120242 4
103.0542 135253.6 4
104.0495 537380.6 19
105.0448 1278963.8 46
107.0491 199062 7
113.0385 151004.2 5
114.0339 377530.6 13
115.0416 492607.2 18
115.0542 964762.9 35
116.0495 4049672 148
117.0573 647853.2 23
118.0414 27775.2 1
119.049 46408 1
121.0647 106708.1 3
125.0385 109441 4
126.0463 170469.8 6
127.0541 226827.6 8
128.0494 86139.5 3
128.062 612458.3 22
129.0447 89802 3
129.07 28970.6 1
130.04 87176 3
132.0445 197452.1 7
134.0601 182113.6 6
138.0466 36755.5 1
139.0542 889285.2 32
140.0495 729196.5 26
140.0618 178041.6 6
141.0697 205075.6 7
145.0648 260803.6 9
146.0598 37607 1
150.0464 699396.7 25
151.0542 1032662.8 37
152.0621 6390798 234
153.0573 270434.5 9
153.0699 1048940.5 38
154.0651 273426 10
155.0603 498555.8 18
163.0542 855011.9 31
164.0495 97028.4 3
164.062 594269.5 21
165.0699 6933393.5 253
166.0652 596335.2 21
166.0773 161652.1 5
167.073 614545.9 22
167.0852 34943.3 1
168.0572 247335.5 9
168.0805 52350.8 1
169.0648 3317803.2 121
170.06 136731.4 5
174.0459 27961.5 1
175.054 108953.1 3
176.0621 2235601.2 81
177.0574 1507703 55
177.0697 1000151 36
178.0655 1543522.5 56
178.0777 4299601.5 157
179.0605 1203511.5 44
179.0726 456652.2 16
179.0853 247004 9
180.0808 2790976.5 102
181.0648 571966 20
183.0806 41833.1 1
188.0495 243119.4 8
188.062 31644.7 1
189.0571 85248.2 3
189.0699 678482.1 24
190.0651 1309151 47
191.0729 646983.6 23
192.0566 38873.6 1
192.0808 761800.1 27
193.065 111864.9 4
193.0887 442254.2 16
194.0603 92461.2 3
194.0724 120585.1 4
194.0964 248710.4 9
195.0806 42031.9 1
196.0516 28611.4 1
196.0753 73609 2
201.0574 197595.7 7
202.0653 231679.5 8
203.06 36722.5 1
203.0728 586402.8 21
204.0556 38913.9 1
204.0808 293217.3 10
206.0602 1347307.2 49
207.0676 46670.7 1
208.0757 113966.8 4
209.0836 36845.8 1
219.0679 28700.7 1
220.0757 294074.7 10
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