ACCESSION: MSBNK-Eawag-EQ346309
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03di-9500000000-c612fd60ddb91c201b2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 -0.3
52.0307 C4H4+ 1 52.0308 -0.41
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 0
55.0179 C3H3O+ 1 55.0178 0.16
61.0073 C5H+ 1 61.0073 -0.27
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 -1.12
65.0386 C5H5+ 1 65.0386 -0.25
66.0339 C4H4N+ 1 66.0338 0.67
66.0464 C5H6+ 1 66.0464 -0.33
67.0541 C5H7+ 1 67.0542 -1.44
67.9893 C3O2+ 1 67.9893 0.28
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.62
76.0182 C5H2N+ 1 76.0182 -0.34
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.41
79.0179 C5H3O+ 1 79.0178 0.62
79.054 C6H7+ 1 79.0542 -2.99
81.0335 C5H5O+ 1 81.0335 0.36
86.0151 C7H2+ 1 86.0151 -0.02
87.0229 C7H3+ 1 87.0229 -0.3
88.0182 C6H2N+ 1 88.0182 0.05
88.0307 C7H4+ 1 88.0308 -0.36
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.54
91.0542 C7H7+ 1 91.0542 -0.29
95.0491 C6H7O+ 1 95.0491 -0.12
98.0151 C8H2+ 1 98.0151 0.29
99.0229 C8H3+ 1 99.0229 0.14
101.0386 C8H5+ 1 101.0386 -0.26
102.0464 C8H6+ 1 102.0464 -0.11
103.0416 C7H5N+ 1 103.0417 -0.88
103.0543 C8H7+ 1 103.0542 1
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 0.15
107.049 C7H7O+ 1 107.0491 -0.95
113.0386 C9H5+ 1 113.0386 -0.24
114.0339 C8H4N+ 1 114.0338 0.48
114.0466 C9H6+ 1 114.0464 2.09
115.0542 C9H7+ 1 115.0542 0.12
116.0496 C8H6N+ 1 116.0495 1.24
119.0491 C8H7O+ 1 119.0491 -0.01
125.0386 C10H5+ 1 125.0386 0.35
126.0464 C10H6+ 1 126.0464 0.07
127.0415 C9H5N+ 1 127.0417 -1.26
127.0541 C10H7+ 1 127.0542 -0.84
128.062 C10H8+ 1 128.0621 -0.17
129.0445 C8H5N2+ 1 129.0447 -1.97
130.0402 C7H4N3+ 1 130.04 2.13
132.0443 C8H6NO+ 1 132.0444 -0.61
137.0386 C11H5+ 1 137.0386 -0.12
138.0464 C11H6+ 1 138.0464 -0.08
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.33
140.062 C11H8+ 1 140.0621 -0.37
141.0699 C11H9+ 1 141.0699 0.09
143.0491 C10H7O+ 1 143.0491 -0.5
145.0646 C10H9O+ 1 145.0648 -1.32
149.0384 C12H5+ 1 149.0386 -1.25
150.0464 C12H6+ 1 150.0464 0.12
151.0543 C12H7+ 1 151.0542 0.22
152.0621 C12H8+ 1 152.0621 0.05
153.0575 C11H7N+ 1 153.0573 1.11
153.0699 C12H9+ 1 153.0699 0.41
154.065 C11H8N+ 1 154.0651 -0.69
155.0603 C10H7N2+ 1 155.0604 -0.22
161.0387 C13H5+ 1 161.0386 0.95
162.0463 C13H6+ 1 162.0464 -0.57
163.0542 C13H7+ 1 163.0542 -0.1
164.0498 C12H6N+ 1 164.0495 1.98
164.062 C13H8+ 1 164.0621 -0.07
165.0699 C13H9+ 1 165.0699 0.02
166.065 C12H8N+ 1 166.0651 -0.76
167.049 C12H7O+ 1 167.0491 -0.79
167.0728 C12H9N+ 1 167.073 -0.9
168.0568 C12H8O+ 1 168.057 -0.75
169.0648 C12H9O+ 1 169.0648 -0.01
170.0599 C11H8NO+ 1 170.06 -0.82
174.0464 C14H6+ 1 174.0464 -0.24
175.0418 C13H5N+ 1 175.0417 0.74
175.054 C14H7+ 1 175.0542 -1.52
176.062 C14H8+ 1 176.0621 -0.24
177.0574 C13H7N+ 1 177.0573 0.28
177.0695 C14H9+ 1 177.0699 -2.24
178.0652 C13H8N+ 1 178.0651 0.7
178.0777 C14H10+ 1 178.0777 -0.23
179.0604 C12H7N2+ 1 179.0604 -0.08
180.0807 C13H10N+ 1 180.0808 -0.37
183.0808 C13H11O+ 1 183.0804 1.74
185.0598 C12H9O2+ 1 185.0597 0.62
187.0543 C15H7+ 1 187.0542 0.39
188.0495 C14H6N+ 1 188.0495 0.18
188.0621 C15H8+ 1 188.0621 0.31
189.0698 C15H9+ 1 189.0699 -0.25
190.0649 C14H8N+ 1 190.0651 -1.08
191.0729 C14H9N+ 1 191.073 -0.27
193.0651 C14H9O+ 1 193.0648 1.5
194.0361 C13H6O2+ 1 194.0362 -0.57
194.0601 C13H8NO+ 1 194.06 0.1
196.0518 C13H8O2+ 1 196.0519 -0.46
201.0574 C15H7N+ 1 201.0573 0.25
202.0657 C15H8N+ 1 202.0651 2.84
204.0556 C13H6N3+ 1 204.0556 0.03
220.0747 C15H10NO+ 1 220.0757 -4.27
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
50.0151 1478028.8 90
51.0229 2082250.2 127
52.0182 38303.3 2
52.0307 37262.8 2
53.0022 828908.9 50
53.0386 527534.1 32
53.9974 139889.9 8
55.0179 189028.9 11
61.0073 1305139.2 79
62.0151 4156512.5 253
63.0229 16362599 999
64.0182 2231977.5 136
64.0307 253040.6 15
65.0386 2123299 129
66.0339 25342.5 1
66.0464 90616.1 5
67.0541 19212.4 1
67.9893 51044.9 3
74.015 678563.9 41
75.0229 1060466.5 64
76.0182 193110.8 11
76.0307 517765.6 31
77.0385 862832.1 52
78.0464 480250.8 29
79.0179 164185.1 10
79.054 26622.9 1
81.0335 126312 7
86.0151 207506.2 12
87.0229 525492.4 32
88.0182 410773.2 25
88.0307 275153.3 16
89.0386 8365048.5 510
90.0338 496704.3 30
90.0464 371216.9 22
91.0542 599956.7 36
95.0491 1470444.2 89
98.0151 357374.5 21
99.0229 432770 26
101.0386 99949.3 6
102.0464 864260.1 52
103.0416 20222.2 1
103.0543 75290.7 4
104.0495 90981.1 5
105.0447 879976.7 53
107.049 32587.3 1
113.0386 582942.2 35
114.0339 359089.3 21
114.0466 38072.5 2
115.0542 1819600.6 111
116.0496 179474.4 10
119.0491 82020.6 5
125.0386 466207.3 28
126.0464 1334462.1 81
127.0415 85502.8 5
127.0541 312372.3 19
128.062 448977.3 27
129.0445 176272.1 10
130.0402 21781.1 1
132.0443 19971.5 1
137.0386 200239.8 12
138.0464 127329.8 7
139.0542 1747668.2 106
140.0494 414413 25
140.062 85115.4 5
141.0699 35988.9 2
143.0491 124682 7
145.0646 183825.1 11
149.0384 295026.5 18
150.0464 4092641.8 249
151.0543 483490.2 29
152.0621 3249410.2 198
153.0575 37644.3 2
153.0699 47071.1 2
154.065 29762.3 1
155.0603 338150.1 20
161.0387 160988 9
162.0463 193794.7 11
163.0542 2116406 129
164.0498 262911.8 16
164.062 637223.2 38
165.0699 1402881.8 85
166.065 162279.2 9
167.049 124722.9 7
167.0728 31819.7 1
168.0568 322142.1 19
169.0648 2178140.2 132
170.0599 31342.6 1
174.0464 304234.5 18
175.0418 110758.4 6
175.054 44149.4 2
176.062 1511875.2 92
177.0574 689873 42
177.0695 252021 15
178.0652 166385.9 10
178.0777 328447.8 20
179.0604 696879.1 42
180.0807 24017.3 1
183.0808 29589.1 1
185.0598 92674.2 5
187.0543 133891.4 8
188.0495 264727.4 16
188.0621 32875.6 2
189.0698 84550.4 5
190.0649 370912.8 22
191.0729 189468 11
193.0651 97725.6 5
194.0361 31577.9 1
194.0601 90469.5 5
196.0518 96619.5 5
201.0574 127665.7 7
202.0657 20099 1
204.0556 93183.5 5
220.0747 23447.9 1
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