ACCESSION: MSBNK-Eawag-EQ346303
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-01b9-0970000000-d81468f385a1874389f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.2
59.0491 C3H7O+ 1 59.0491 0.15
65.0386 C5H5+ 1 65.0386 -0.41
69.0335 C4H5O+ 1 69.0335 -0.31
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.46
89.0386 C7H5+ 1 89.0386 -0.07
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.07
95.0492 C6H7O+ 1 95.0491 0.51
104.0494 C7H6N+ 1 104.0495 -0.44
107.0491 C7H7O+ 1 107.0491 -0.48
108.0569 C7H8O+ 1 108.057 -0.98
109.0648 C7H9O+ 1 109.0648 0.26
116.0495 C8H6N+ 1 116.0495 -0.05
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 -0.13
119.0493 C8H7O+ 1 119.0491 1
119.0604 C7H7N2+ 1 119.0604 0.13
120.0443 C7H6NO+ 1 120.0444 -0.92
121.0648 C8H9O+ 1 121.0648 -0.01
128.0496 C9H6N+ 1 128.0495 0.89
130.0652 C9H8N+ 1 130.0651 0.96
132.0444 C8H6NO+ 1 132.0444 0.15
133.0523 C8H7NO+ 1 133.0522 0.34
134.06 C8H8NO+ 1 134.06 -0.08
135.044 C8H7O2+ 1 135.0441 -0.19
140.0493 C10H6N+ 1 140.0495 -1.11
141.0699 C11H9+ 1 141.0699 -0.12
146.06 C9H8NO+ 1 146.06 0
147.0679 C9H9NO+ 1 147.0679 0.51
148.0756 C9H10NO+ 1 148.0757 -0.75
152.0618 C12H8+ 1 152.0621 -1.46
153.0697 C12H9+ 1 153.0699 -0.89
154.065 C11H8N+ 1 154.0651 -0.56
156.0806 C11H10N+ 1 156.0808 -1.06
161.047 C9H7NO2+ 1 161.0471 -0.62
165.0699 C13H9+ 1 165.0699 0.2
166.0655 C12H8N+ 1 166.0651 2.01
166.0777 C13H10+ 1 166.0777 -0.01
167.0732 C12H9N+ 1 167.073 1.55
167.0855 C13H11+ 1 167.0855 -0.4
168.0807 C12H10N+ 1 168.0808 -0.15
176.0615 C14H8+ 1 176.0621 -3.13
177.0699 C14H9+ 1 177.0699 0.08
178.0649 C13H8N+ 1 178.0651 -1.32
178.0776 C14H10+ 1 178.0777 -0.35
179.0728 C13H9N+ 1 179.073 -1.06
179.0855 C14H11+ 1 179.0855 -0.04
180.0807 C13H10N+ 1 180.0808 -0.37
181.0886 C13H11N+ 1 181.0886 -0.23
181.1012 C14H13+ 1 181.1012 0.02
182.0606 C12H8NO+ 1 182.06 2.8
182.0727 C13H10O+ 1 182.0726 0.35
182.0963 C13H12N+ 1 182.0964 -0.47
183.0806 C13H11O+ 1 183.0804 0.76
189.07 C15H9+ 1 189.0699 0.81
190.065 C14H8N+ 1 190.0651 -0.82
190.0775 C15H10+ 1 190.0777 -1.17
191.0732 C14H9N+ 1 191.073 1.1
191.0855 C15H11+ 1 191.0855 0.07
192.0574 C14H8O+ 1 192.057 2.05
192.0654 C10H10NO3+ 1 192.0655 -0.47
192.0808 C14H10N+ 1 192.0808 0.18
193.0887 C14H11N+ 1 193.0886 0.41
194.0727 C14H10O+ 1 194.0726 0.53
194.0965 C14H12N+ 1 194.0964 0.23
195.0804 C14H11O+ 1 195.0804 -0.21
195.1043 C14H13N+ 1 195.1043 0.05
196.076 C13H10NO+ 1 196.0757 1.53
196.1121 C14H14N+ 1 196.1121 0.23
197.0961 C14H13O+ 1 197.0961 0.3
203.073 C15H9N+ 1 203.073 0.24
204.0809 C15H10N+ 1 204.0808 0.41
205.0761 C14H9N2+ 1 205.076 0.56
205.0883 C15H11N+ 1 205.0886 -1.22
206.06 C14H8NO+ 1 206.06 -0.05
206.0965 C15H12N+ 1 206.0964 0.36
207.0679 C14H9NO+ 1 207.0679 0.41
207.0804 C15H11O+ 1 207.0804 -0.34
207.1043 C15H13N+ 1 207.1043 0
208.076 C14H10NO+ 1 208.0757 1.54
208.0883 C15H12O+ 1 208.0883 -0.03
209.0836 C14H11NO+ 1 209.0835 0.21
209.0959 C15H13O+ 1 209.0961 -1.15
210.0684 C14H10O2+ 1 210.0675 3.9
211.0754 C14H11O2+ 1 211.0754 0.07
220.0757 C15H10NO+ 1 220.0757 0.13
221.0836 C15H11NO+ 1 221.0835 0.25
222.0914 C15H12NO+ 1 222.0913 0.27
223.0992 C15H13NO+ 1 223.0992 0.07
224.107 C15H14NO+ 1 224.107 0.09
225.0907 C15H13O2+ 1 225.091 -1.36
232.0765 C16H10NO+ 1 232.0757 3.53
232.0868 C15H10N3+ 1 232.0869 -0.4
234.0915 C16H12NO+ 1 234.0913 0.72
235.0635 C15H9NO2+ 1 235.0628 2.98
235.0753 C16H11O2+ 1 235.0754 -0.11
236.0707 C15H10NO2+ 1 236.0706 0.4
236.0831 C16H12O2+ 1 236.0832 -0.26
238.1228 C16H16NO+ 1 238.1226 0.54
250.0861 C16H12NO2+ 1 250.0863 -0.46
254.1177 C16H16NO2+ 1 254.1176 0.65
286.0819 C14H12N3O4+ 1 286.0822 -1.23
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
55.0178 111526.1 3
59.0491 162082.5 4
65.0386 187876.1 5
69.0335 46803.4 1
77.0384 48393.5 1
79.0542 248137 6
89.0386 1110327 30
91.0542 5000282.5 138
93.0699 139957.2 3
95.0492 129713.4 3
104.0494 315021.6 8
107.0491 758645.6 21
108.0569 52575.6 1
109.0648 122808.1 3
116.0495 36022564 999
117.0573 2538218.2 70
118.0651 473103.5 13
119.0493 344841.4 9
119.0604 133121.4 3
120.0443 52423.8 1
121.0648 2505687 69
128.0496 48194.8 1
130.0652 46259.8 1
132.0444 1709765.1 47
133.0523 85654.5 2
134.06 2153483.8 59
135.044 1743756.1 48
140.0493 43201.8 1
141.0699 92481.6 2
146.06 3053354.8 84
147.0679 132230.4 3
148.0756 247286.2 6
152.0618 155079.4 4
153.0697 337683.3 9
154.065 115839.3 3
156.0806 56611.9 1
161.047 179026.1 4
165.0699 561963.4 15
166.0655 417878.6 11
166.0777 681082.7 18
167.0732 652758.9 18
167.0855 1386448.2 38
168.0807 444256.9 12
176.0615 54354.3 1
177.0699 696224.7 19
178.0649 102581.2 2
178.0776 1082987 30
179.0728 229185.4 6
179.0855 3626483.5 100
180.0807 1532794.6 42
181.0886 1526650.1 42
181.1012 1714367.4 47
182.0606 40066 1
182.0727 192127.6 5
182.0963 312911.9 8
183.0806 40762 1
189.07 112688.9 3
190.065 43120.9 1
190.0775 134328.9 3
191.0732 222949.2 6
191.0855 1076157.9 29
192.0574 36235.5 1
192.0654 329410.8 9
192.0808 168700.3 4
193.0887 1010388.9 28
194.0727 4184200 116
194.0965 7251377 201
195.0804 1324801 36
195.1043 253362.5 7
196.076 47801.4 1
196.1121 934246.9 25
197.0961 213342.4 5
203.073 440704.5 12
204.0809 2872210.8 79
205.0761 207773.9 5
205.0883 244775 6
206.06 237940.5 6
206.0965 930727.1 25
207.0679 4733732 131
207.0804 2947690.8 81
207.1043 792426.8 21
208.076 254259.5 7
208.0883 1651480.4 45
209.0836 8409093 233
209.0959 1413062.2 39
210.0684 40049.7 1
211.0754 195123.6 5
220.0757 469241.5 13
221.0836 330053.4 9
222.0914 25169608 698
223.0992 3866447.2 107
224.107 3533407.8 97
225.0907 454197.1 12
232.0765 66153.1 1
232.0868 249075.7 6
234.0915 126909.3 3
235.0635 569420.5 15
235.0753 8776237 243
236.0707 93512.3 2
236.0831 246215.7 6
238.1228 50079.1 1
250.0861 300736.5 8
254.1177 535119.8 14
286.0819 42052.3 1
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