ACCESSION: MSBNK-Eawag-EQ346304
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-1930000000-dca9f5e20289f5051df3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0178 C3H3O+ 1 55.0178 -0.57
59.0492 C3H7O+ 1 59.0491 0.49
63.0228 C5H3+ 1 63.0229 -2.48
65.0386 C5H5+ 1 65.0386 -0.25
69.0334 C4H5O+ 1 69.0335 -1.76
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.72
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.28
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.43
103.0544 C8H7+ 1 103.0542 1.49
104.0495 C7H6N+ 1 104.0495 -0.15
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 0.05
106.0412 C7H6O+ 1 106.0413 -0.91
107.0491 C7H7O+ 1 107.0491 0.08
109.0649 C7H9O+ 1 109.0648 0.63
115.0542 C9H7+ 1 115.0542 -0.58
116.0495 C8H6N+ 1 116.0495 -0.13
117.0572 C8H7N+ 1 117.0573 -0.43
118.0413 C8H6O+ 1 118.0413 -0.31
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 1 119.0491 0.07
119.0604 C7H7N2+ 1 119.0604 0.13
121.0648 C8H9O+ 1 121.0648 -0.01
128.0494 C9H6N+ 1 128.0495 -0.75
130.0652 C9H8N+ 1 130.0651 0.34
132.0444 C8H6NO+ 1 132.0444 -0.08
133.0522 C8H7NO+ 1 133.0522 -0.34
134.06 C8H8NO+ 1 134.06 -0.15
135.044 C8H7O2+ 1 135.0441 -0.41
135.0554 C7H7N2O+ 1 135.0553 0.75
140.0494 C10H6N+ 1 140.0495 -0.75
141.0699 C11H9+ 1 141.0699 -0.12
146.06 C9H8NO+ 1 146.06 -0.14
147.0679 C9H9NO+ 1 147.0679 0.3
148.0757 C9H10NO+ 1 148.0757 0.13
152.062 C12H8+ 1 152.0621 -0.14
153.0699 C12H9+ 1 153.0699 -0.04
154.065 C11H8N+ 1 154.0651 -0.69
154.0778 C12H10+ 1 154.0777 0.38
155.0729 C11H9N+ 1 155.073 -0.33
156.0807 C11H10N+ 1 156.0808 -0.42
157.0284 C10H5O2+ 1 157.0284 0.03
161.0472 C9H7NO2+ 1 161.0471 0.25
163.0538 C13H7+ 1 163.0542 -2.86
164.0618 C13H8+ 1 164.0621 -1.29
165.0699 C13H9+ 1 165.0699 0.14
166.0653 C12H8N+ 1 166.0651 0.99
166.0777 C13H10+ 1 166.0777 -0.31
167.0732 C12H9N+ 1 167.073 1.67
167.0855 C13H11+ 1 167.0855 -0.4
168.0808 C12H10N+ 1 168.0808 -0.03
169.0648 C12H9O+ 1 169.0648 -0.01
176.0621 C14H8+ 1 176.0621 0.16
177.0699 C14H9+ 1 177.0699 0.08
178.0777 C14H10+ 1 178.0777 -0.07
179.0734 C13H9N+ 1 179.073 2.51
179.0855 C14H11+ 1 179.0855 -0.37
180.0807 C13H10N+ 1 180.0808 -0.2
181.0647 C13H9O+ 1 181.0648 -0.45
181.0886 C13H11N+ 1 181.0886 0
181.1008 C14H13+ 1 181.1012 -1.86
182.0725 C13H10O+ 1 182.0726 -0.58
182.0965 C13H12N+ 1 182.0964 0.3
183.0805 C13H11O+ 1 183.0804 0.27
189.0574 C14H7N+ 1 189.0573 0.26
189.0697 C15H9+ 1 189.0699 -0.88
190.0652 C14H8N+ 1 190.0651 0.55
190.0776 C15H10+ 1 190.0777 -0.75
191.0729 C14H9N+ 1 191.073 -0.47
191.0855 C15H11+ 1 191.0855 -0.09
192.0571 C14H8O+ 1 192.057 0.85
192.0806 C14H10N+ 1 192.0808 -0.81
192.0935 C15H12+ 1 192.0934 0.77
193.0886 C14H11N+ 1 193.0886 0.2
194.0727 C14H10O+ 1 194.0726 0.33
194.0964 C14H12N+ 1 194.0964 0.07
195.0805 C14H11O+ 1 195.0804 0.35
195.1043 C14H13N+ 1 195.1043 0.46
196.0756 C13H10NO+ 1 196.0757 -0.31
196.1121 C14H14N+ 1 196.1121 -0.13
197.0961 C14H13O+ 1 197.0961 0.2
203.0729 C15H9N+ 1 203.073 -0.1
204.0809 C15H10N+ 1 204.0808 0.56
205.0762 C14H9N2+ 1 205.076 0.81
205.0886 C15H11N+ 1 205.0886 -0.2
206.0601 C14H8NO+ 1 206.06 0.34
206.0964 C15H12N+ 1 206.0964 -0.32
207.068 C14H9NO+ 1 207.0679 0.55
207.0804 C15H11O+ 1 207.0804 -0.06
207.104 C15H13N+ 1 207.1043 -1.16
208.0759 C14H10NO+ 1 208.0757 0.96
208.0883 C15H12O+ 1 208.0883 0.26
209.0836 C14H11NO+ 1 209.0835 0.17
210.0677 C14H10O2+ 1 210.0675 0.95
210.0915 C14H12NO+ 1 210.0913 0.52
211.0752 C14H11O2+ 1 211.0754 -0.83
220.0756 C15H10NO+ 1 220.0757 -0.18
221.0835 C15H11NO+ 1 221.0835 -0.25
222.0914 C15H12NO+ 1 222.0913 0.18
223.0992 C15H13NO+ 1 223.0992 -0.07
224.107 C15H14NO+ 1 224.107 -0.05
225.0909 C15H13O2+ 1 225.091 -0.6
232.0758 C16H10NO+ 1 232.0757 0.43
232.0864 C15H10N3+ 1 232.0869 -2.13
234.0913 C16H12NO+ 1 234.0913 -0.17
235.063 C15H9NO2+ 1 235.0628 0.98
235.0752 C16H11O2+ 1 235.0754 -0.79
236.0705 C15H10NO2+ 1 236.0706 -0.49
236.0831 C16H12O2+ 1 236.0832 -0.51
250.0862 C16H12NO2+ 1 250.0863 -0.38
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0386 100040 2
55.0178 101639.4 2
59.0492 121074 3
63.0228 46771.2 1
65.0386 1016884.4 28
69.0334 40372.3 1
77.0385 216400.8 6
79.0542 552454.6 15
89.0386 6005665 167
90.0338 110009.5 3
90.0464 134415 3
91.0542 7505521 209
93.0699 212909.1 5
95.0491 449638.5 12
103.0544 53215.6 1
104.0495 550153.9 15
105.0336 99129.4 2
105.0447 267873.9 7
106.0412 93771.9 2
107.0491 703247.7 19
109.0649 163049.7 4
115.0542 100213.7 2
116.0495 35853192 999
117.0572 2265506 63
118.0413 90692.4 2
118.0651 474916.9 13
119.0491 362000.5 10
119.0604 121046.4 3
121.0648 2224543.8 61
128.0494 190161.1 5
130.0652 122665.8 3
132.0444 1489359.6 41
133.0522 104563.2 2
134.06 2223311.5 61
135.044 974128.1 27
135.0554 141328.3 3
140.0494 120883.4 3
141.0699 295865.7 8
146.06 1228495.8 34
147.0679 50701.9 1
148.0757 202848.7 5
152.062 1003071 27
153.0699 646839.8 18
154.065 238159.7 6
154.0778 99421.4 2
155.0729 95453.2 2
156.0807 92916.9 2
157.0284 52708.9 1
161.0472 274637.9 7
163.0538 42151.9 1
164.0618 43654.6 1
165.0699 1939315 54
166.0653 693133.1 19
166.0777 1255798.8 34
167.0732 856909.1 23
167.0855 1769139.9 49
168.0808 414170.8 11
169.0648 135949.8 3
176.0621 506935.8 14
177.0699 1696626.9 47
178.0777 3629107.2 101
179.0734 908985.4 25
179.0855 3321790 92
180.0807 4585191 127
181.0647 281914.9 7
181.0886 1439511.8 40
181.1008 521942.2 14
182.0725 275252.6 7
182.0965 102451.4 2
183.0805 137502.5 3
189.0574 114250.5 3
189.0697 326042.8 9
190.0652 331617.8 9
190.0776 387217 10
191.0729 286103.7 7
191.0855 831298.3 23
192.0571 45629.1 1
192.0806 445068.6 12
192.0935 38499.8 1
193.0886 2564963.5 71
194.0727 3830131.2 106
194.0964 6071092.5 169
195.0805 1375275.6 38
195.1043 157091.9 4
196.0756 144501.7 4
196.1121 206714 5
197.0961 38347.3 1
203.0729 1653977.1 46
204.0809 2590247.5 72
205.0762 292510.9 8
205.0886 333710.3 9
206.0601 1878256.5 52
206.0964 642108.9 17
207.068 5915203 164
207.0804 4380326 122
207.104 593284.8 16
208.0759 524826.4 14
208.0883 1268058.6 35
209.0836 5631249 156
210.0677 163078.8 4
210.0915 42722.6 1
211.0752 306785.1 8
220.0756 699735 19
221.0835 378951.4 10
222.0914 6895788 192
223.0992 2174142 60
224.107 1576574.6 43
225.0909 42672.2 1
232.0758 41719 1
232.0864 53352.5 1
234.0913 47393.8 1
235.063 246506.8 6
235.0752 1682384.5 46
236.0705 133824.9 3
236.0831 103875.6 2
250.0862 44512.4 1
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