ACCESSION: MSBNK-Eawag-EQ306104
RECORD_TITLE: Mandipropamid; 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 3061
CH$NAME: Mandipropamid
CH$NAME: 2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H22ClNO4
CH$EXACT_MASS: 411.12374
CH$SMILES: Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
CH$LINK: CAS
374726-62-2
CH$LINK: PUBCHEM
CID:11292824
CH$LINK: INCHIKEY
KWLVWJPJKJMCSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9467809
CH$LINK: COMPTOX
DTXSID4058075
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 10.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.1311
MS$FOCUSED_ION: PRECURSOR_M/Z 412.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-004i-0910000000-13a92a6216df7f9d41bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.52
69.0335 C4H5O+ 1 69.0335 -0.31
77.0385 C6H5+ 1 77.0386 -1.25
79.0543 C6H7+ 1 79.0542 0.55
83.049 C5H7O+ 1 83.0491 -1.34
89.0384 C7H5+ 1 89.0386 -1.98
90.0462 C7H6+ 1 90.0464 -1.91
91.0542 C7H7+ 1 91.0542 -0.73
93.0698 C7H9+ 1 93.0699 -0.61
94.065 C6H8N+ 1 94.0651 -1.34
95.0491 C6H7O+ 1 95.0491 -0.85
98.9995 C5H4Cl+ 1 98.9996 -1.15
103.0542 C8H7+ 1 103.0542 -0.74
104.062 C8H8+ 1 104.0621 -0.21
105.0334 C7H5O+ 1 105.0335 -0.68
105.0698 C8H9+ 1 105.0699 -0.73
106.0651 C7H8N+ 1 106.0651 -0.15
107.049 C7H7O+ 1 107.0491 -1.13
109.0647 C7H9O+ 1 109.0648 -0.75
113.0151 C6H6Cl+ 1 113.0153 -1.01
115.0541 C9H7+ 1 115.0542 -0.75
116.0619 C9H8+ 1 116.0621 -0.88
117.0571 C8H7N+ 1 117.0573 -1.29
117.0697 C9H9+ 1 117.0699 -1.08
118.0412 C8H6O+ 1 118.0413 -0.9
118.065 C8H8N+ 1 118.0651 -1.15
118.0774 C9H10+ 1 118.0777 -2.81
119.0491 C8H7O+ 2 119.0491 -0.09
119.0728 C8H9N+ 1 119.073 -0.93
119.0855 C9H11+ 1 119.0855 -0.14
120.0567 C8H8O+ 1 120.057 -1.88
121.0647 C8H9O+ 2 121.0648 -0.51
122.0601 C7H8NO+ 1 122.06 0.33
122.0725 C8H10O+ 2 122.0726 -0.87
123.044 C7H7O2+ 2 123.0441 -0.37
124.0759 C7H10NO+ 1 124.0757 1.69
125.0152 C7H6Cl+ 1 125.0153 -0.35
127.054 C10H7+ 1 127.0542 -1.78
128.0619 C10H8+ 1 128.0621 -0.79
129.0698 C10H9+ 1 129.0699 -0.75
130.0652 C9H8N+ 1 130.0651 0.96
130.0777 C10H10+ 1 130.0777 -0.01
131.0492 C9H7O+ 2 131.0491 0.14
131.0728 C9H9N+ 1 131.073 -1.53
131.0856 C10H11+ 1 131.0855 0.94
132.0445 C8H6NO+ 1 132.0444 0.45
132.0571 C9H8O+ 2 132.057 1.01
132.0807 C9H10N+ 1 132.0808 -0.42
133.0521 C8H7NO+ 1 133.0522 -0.64
133.065 C9H9O+ 2 133.0648 1.72
134.06 C8H8NO+ 1 134.06 -0.23
135.044 C8H7O2+ 2 135.0441 -0.41
135.0803 C9H11O+ 1 135.0804 -1.42
136.0519 C8H8O2+ 2 136.0519 0.29
136.0757 C8H10NO+ 1 136.0757 0
137.0596 C8H9O2+ 2 137.0597 -0.48
138.0676 C8H10O2+ 2 138.0675 0.72
138.9945 C7H4ClO+ 1 138.9945 -0.35
139.0312 C8H8Cl+ 1 139.0309 2.13
140.026 C7H7ClN+ 2 140.0262 -0.74
141.0697 C11H9+ 1 141.0699 -1.11
143.0728 C10H9N+ 1 143.073 -1.05
144.057 C10H8O+ 2 144.057 0.1
144.0808 C10H10N+ 1 144.0808 0.17
145.0647 C10H9O+ 2 145.0648 -0.35
145.0885 C10H11N+ 1 145.0886 -0.76
146.06 C9H8NO+ 1 146.06 0.07
146.0725 C10H10O+ 2 146.0726 -0.73
147.0441 C9H7O2+ 2 147.0441 0.37
147.0678 C9H9NO+ 1 147.0679 -0.17
147.0803 C10H11O+ 2 147.0804 -1.1
148.0518 C9H8O2+ 2 148.0519 -0.34
148.0756 C9H10NO+ 1 148.0757 -0.41
149.0152 C9H6Cl+ 1 149.0153 -0.43
149.0596 C9H9O2+ 2 149.0597 -0.58
149.0838 C9H11NO+ 1 149.0835 1.84
149.096 C10H13O+ 2 149.0961 -0.81
150.0548 C8H8NO2+ 1 150.055 -0.7
150.0675 C9H10O2+ 2 150.0675 -0.41
151.0753 C9H11O2+ 2 151.0754 -0.37
152.0023 C8H5ClO+ 1 152.0023 -0.16
152.026 C8H7ClN+ 2 152.0262 -0.88
153.0341 C8H8ClN+ 2 153.034 1.06
155.0493 C11H7O+ 2 155.0491 0.7
155.0603 C10H7N2+ 1 155.0604 -0.67
156.0571 C11H8O+ 2 156.057 0.6
156.0805 C11H10N+ 1 156.0808 -1.45
157.0646 C11H9O+ 2 157.0648 -1.09
158.0599 C10H8NO+ 1 158.06 -1.2
158.0727 C11H10O+ 2 158.0726 0.66
159.0442 C10H7O2+ 2 159.0441 1.16
159.0678 C10H9NO+ 1 159.0679 -0.16
159.0804 C11H11O+ 2 159.0804 -0.13
160.0519 C10H8O2+ 2 160.0519 0.06
160.0758 C10H10NO+ 1 160.0757 0.44
161.0597 C10H9O2+ 2 161.0597 0.03
161.0835 C10H11NO+ 1 161.0835 0.09
161.096 C11H13O+ 2 161.0961 -0.75
162.0548 C9H8NO2+ 1 162.055 -0.77
163.031 C10H8Cl+ 1 163.0309 0.71
163.0627 C9H9NO2+ 1 163.0628 -0.49
164.0705 C9H10NO2+ 1 164.0706 -0.58
165.0702 C13H9+ 1 165.0699 1.72
165.0783 C9H11NO2+ 1 165.0784 -0.67
166.0775 C13H10+ 1 166.0777 -1.46
170.0599 C11H8NO+ 1 170.06 -1.06
172.0517 C11H8O2+ 2 172.0519 -1.28
172.0756 C11H10NO+ 1 172.0757 -0.53
173.0598 C11H9O2+ 2 173.0597 0.37
173.0836 C11H11NO+ 1 173.0835 0.37
174.0674 C11H10O2+ 2 174.0675 -0.81
174.0912 C11H12NO+ 1 174.0913 -0.75
175.031 C11H8Cl+ 1 175.0309 0.49
175.0754 C11H11O2+ 2 175.0754 0.14
176.0705 C10H10NO2+ 1 176.0706 -0.54
177.0783 C10H11NO2+ 1 177.0784 -0.85
178.0778 C14H10+ 1 178.0777 0.38
178.0858 C10H12NO2+ 1 178.0863 -2.61
179.0854 C14H11+ 1 179.0855 -0.48
180.021 C9H7ClNO+ 2 180.0211 -0.54
180.0934 C14H12+ 1 180.0934 0.05
184.0757 C12H10NO+ 1 184.0757 -0.06
185.0835 C12H11NO+ 1 185.0835 0.13
187.0754 C12H11O2+ 2 187.0754 0.13
188.0705 C11H10NO2+ 1 188.0706 -0.51
188.107 C12H14NO+ 1 188.107 0.16
189.0697 C15H9+ 1 189.0699 -1.15
189.078 C11H11NO2+ 1 189.0784 -2.01
189.0911 C12H13O2+ 2 189.091 0.44
190.0777 C15H10+ 1 190.0777 0.15
191.0855 C15H11+ 1 191.0855 -0.4
192.0931 C15H12+ 1 192.0934 -1.57
193.065 C14H9O+ 2 193.0648 0.82
193.1016 C15H13+ 1 193.1012 2.04
194.0725 C14H10O+ 2 194.0726 -0.75
195.0801 C14H11O+ 2 195.0804 -1.9
197.0957 C14H13O+ 2 197.0961 -1.99
199.0308 C13H8Cl+ 1 199.0309 -0.42
200.038 C13H9Cl+ 1 200.0387 -3.7
201.0469 C13H10Cl+ 1 201.0466 1.57
202.0778 C16H10+ 1 202.0777 0.54
202.0862 C12H12NO2+ 1 202.0863 -0.12
203.0853 C16H11+ 1 203.0855 -0.97
203.0936 C12H13NO2+ 1 203.0941 -2.36
204.0933 C16H12+ 1 204.0934 -0.45
204.1023 C12H14NO2+ 1 204.1019 1.93
205.1011 C16H13+ 1 205.1012 -0.37
206.0815 C11H12NO3+ 1 206.0812 1.55
206.1092 C16H14+ 1 206.109 1.06
207.0804 C15H11O+ 2 207.0804 -0.1
208.0882 C15H12O+ 2 208.0883 -0.18
209.0961 C15H13O+ 2 209.0961 0.09
212.0388 C14H9Cl+ 1 212.0387 0.47
213.046 C14H10Cl+ 1 213.0466 -2.41
215.026 C13H8ClO+ 1 215.0258 0.98
215.0855 C17H11+ 1 215.0855 -0.31
216.0931 C17H12+ 1 216.0934 -1.07
216.1022 C13H14NO2+ 1 216.1019 1.6
217.1014 C17H13+ 1 217.1012 1.17
218.0735 C13H13ClN+ 2 218.0731 1.73
218.0972 C16H12N+ 1 218.0964 3.73
218.1094 C17H14+ 1 218.109 1.6
219.0805 C16H11O+ 2 219.0804 0.27
220.0879 C16H12O+ 2 220.0883 -1.53
221.0961 C16H13O+ 2 221.0961 0.04
224.0832 C15H12O2+ 2 224.0832 0.31
225.0468 C15H10Cl+ 1 225.0466 1.27
225.0909 C15H13O2+ 2 225.091 -0.52
226.0539 C15H11Cl+ 1 226.0544 -2.12
228.0338 C14H9ClO+ 1 228.0336 0.51
228.0575 C14H11ClN+ 2 228.0575 0.07
229.0415 C14H10ClO+ 1 229.0415 0.09
230.0497 C14H11ClO+ 1 230.0493 1.89
231.0568 C14H12ClO+ 1 231.0571 -1.25
231.0806 C17H11O+ 2 231.0804 0.64
232.0881 C17H12O+ 2 232.0883 -0.89
233.0961 C17H13O+ 2 233.0961 -0.13
235.0992 C16H13NO+ 1 235.0992 0.1
236.1071 C16H14NO+ 1 236.107 0.63
237.0913 C13H16ClNO+ 2 237.0915 -0.65
239.0621 C16H12Cl+ 1 239.0622 -0.35
240.0339 C15H9ClO+ 1 240.0336 0.9
241.0411 C15H10ClO+ 1 241.0415 -1.45
242.0491 C15H11ClO+ 1 242.0493 -0.84
242.0737 C15H13ClN+ 2 242.0731 2.63
243.0569 C15H12ClO+ 1 243.0571 -1.07
243.081 C15H14ClN+ 2 243.0809 0.13
244.0881 C18H12O+ 2 244.0883 -0.72
248.119 C18H16O+ 2 248.1196 -2.2
251.0625 C17H12Cl+ 1 251.0622 1.1
253.042 C16H10ClO+ 1 253.0415 2.18
253.0652 C16H12ClN+ 2 253.0653 -0.43
254.05 C16H11ClO+ 1 254.0493 2.9
255.0565 C16H12ClO+ 1 255.0571 -2.31
256.0528 C15H11ClNO+ 2 256.0524 1.8
256.0651 C16H13ClO+ 1 256.0649 0.76
257.0362 C15H10ClO2+ 1 257.0364 -0.83
258.0685 C15H13ClNO+ 2 258.068 1.91
259.0516 C15H12ClO2+ 1 259.052 -1.75
260.0596 C15H13ClO2+ 1 260.0599 -1.07
261.0908 C18H13O2+ 2 261.091 -0.64
264.1024 C17H14NO2+ 1 264.1019 2.03
267.0564 C17H12ClO+ 1 267.0571 -2.54
268.065 C17H13ClO+ 1 268.0649 0.32
270.0678 C16H13ClNO+ 2 270.068 -0.84
271.0519 C16H12ClO2+ 1 271.052 -0.35
272.0596 C16H13ClO2+ 1 272.0599 -0.91
279.0572 C18H12ClO+ 1 279.0571 0.18
280.0647 C18H13ClO+ 1 280.0649 -0.76
283.0891 C18H16ClO+ 1 283.0884 2.3
288.0788 C16H15ClNO2+ 2 288.0786 0.68
298.0631 C17H13ClNO2+ 2 298.0629 0.43
300.0786 C17H15ClNO2+ 2 300.0786 0.16
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
68.0494 445908 3
69.0335 133580.8 1
77.0385 142548.1 1
79.0543 437201.3 3
83.049 175874.6 1
89.0384 1071974.3 9
90.0462 164361.6 1
91.0542 6258447.5 55
93.0698 410646.2 3
94.065 129686.8 1
95.0491 626330.5 5
98.9995 366566.4 3
103.0542 1121316.7 9
104.062 151593.3 1
105.0334 141987.8 1
105.0698 1476530.6 13
106.0651 153365.4 1
107.049 1084315.1 9
109.0647 192226.7 1
113.0151 149260.5 1
115.0541 2424955.4 21
116.0619 1907609.9 16
117.0571 364938.5 3
117.0697 2650264.2 23
118.0412 197482.7 1
118.065 2899810.8 25
118.0774 744567 6
119.0491 1067772.6 9
119.0728 1355735.7 12
119.0855 470501.2 4
120.0567 687714 6
121.0647 3044074 27
122.0601 496946.2 4
122.0725 137590.5 1
123.044 545246.7 4
124.0759 213934.6 1
125.0152 112240187.4 999
127.054 145998.4 1
128.0619 3734705.6 33
129.0698 3934688.1 35
130.0652 627937.7 5
130.0777 241007.7 2
131.0492 2832614.8 25
131.0728 426203 3
131.0856 1081808 9
132.0445 461344.3 4
132.0571 751430.4 6
132.0807 360021.4 3
133.0521 541629 4
133.065 666899.9 5
134.06 867079 7
135.044 2518628.3 22
135.0803 204254.8 1
136.0519 357556.8 3
136.0757 2036972.3 18
137.0596 1225108.5 10
138.0676 132710.9 1
138.9945 1678117.9 14
139.0312 114151.5 1
140.026 3572276.5 31
141.0697 149339.6 1
143.0728 689862.3 6
144.057 1440977.2 12
144.0808 1895743.7 16
145.0647 4098174.5 36
145.0885 508524.5 4
146.06 2336103.5 20
146.0725 2696991.2 24
147.0441 1382747.7 12
147.0678 1848485 16
147.0803 141800.9 1
148.0518 7356800.4 65
148.0756 1668631.5 14
149.0152 962604.5 8
149.0596 1685951.3 15
149.0838 149364.6 1
149.096 165131.4 1
150.0548 2790161.7 24
150.0675 2286453.9 20
151.0753 802458.1 7
152.0023 210905.5 1
152.026 1807879.7 16
153.0341 412196.8 3
155.0493 119287.3 1
155.0603 695024.1 6
156.0571 116380.9 1
156.0805 174931.3 1
157.0646 1173239.4 10
158.0599 142950.1 1
158.0727 1018622.7 9
159.0442 421885.3 3
159.0678 624442.1 5
159.0804 477276.3 4
160.0519 503384.3 4
160.0758 1314391.9 11
161.0597 1248178.7 11
161.0835 489147.1 4
161.096 1127547.5 10
162.0548 1516829.3 13
163.031 124819.2 1
163.0627 405254.2 3
164.0705 8202886.9 73
165.0702 506228.5 4
165.0783 4585988.3 40
166.0775 132931 1
170.0599 353842.1 3
172.0517 240197.9 2
172.0756 1026163.8 9
173.0598 127863.5 1
173.0836 1189611.9 10
174.0674 662423.6 5
174.0912 142795.5 1
175.031 146874 1
175.0754 514575.3 4
176.0705 2063549.7 18
177.0783 1651334.8 14
178.0778 678451.8 6
178.0858 159929.8 1
179.0854 772309.9 6
180.021 355677.3 3
180.0934 163928.9 1
184.0757 357743.4 3
185.0835 133009.8 1
187.0754 641553.7 5
188.0705 355515.3 3
188.107 914540.6 8
189.0697 365031.4 3
189.078 189025.2 1
189.0911 566382.4 5
190.0777 542438.4 4
191.0855 1062212.5 9
192.0931 360330.3 3
193.065 124697.4 1
193.1016 373656.8 3
194.0725 428247.6 3
195.0801 365590.7 3
197.0957 395681.1 3
199.0308 202343.8 1
200.038 134223.9 1
201.0469 344469.4 3
202.0778 755871.7 6
202.0862 143611.1 1
203.0853 1635777.9 14
203.0936 150888.3 1
204.0933 1150636.5 10
204.1023 1049499.8 9
205.1011 1070344.3 9
206.0815 197097.8 1
206.1092 435102.1 3
207.0804 1319377.8 11
208.0882 1855718.8 16
209.0961 497607.4 4
212.0388 443288.8 3
213.046 880676 7
215.026 121135.6 1
215.0855 1392671.2 12
216.0931 1281117 11
216.1022 135119.9 1
217.1014 812690.5 7
218.0735 115849.2 1
218.0972 123268.6 1
218.1094 462725.4 4
219.0805 524614.2 4
220.0879 157776.5 1
221.0961 1049561.5 9
224.0832 170197 1
225.0468 753829.5 6
225.0909 2108942.4 18
226.0539 587054.7 5
228.0338 546244.1 4
228.0575 184883.8 1
229.0415 1702517.9 15
230.0497 134167.8 1
231.0568 193666.7 1
231.0806 592715.9 5
232.0881 600579.9 5
233.0961 1035969.5 9
235.0992 409061.1 3
236.1071 825232.4 7
237.0913 770434.6 6
239.0621 367798.5 3
240.0339 343609.5 3
241.0411 770032.3 6
242.0491 424126.9 3
242.0737 341857.3 3
243.0569 1437473 12
243.081 154677.6 1
244.0881 627998.6 5
248.119 152940.7 1
251.0625 485477.7 4
253.042 142586.5 1
253.0652 118548.3 1
254.05 126665.2 1
255.0565 591236.5 5
256.0528 162683.7 1
256.0651 634404.6 5
257.0362 1209035.3 10
258.0685 362881.6 3
259.0516 246710.2 2
260.0596 173195.4 1
261.0908 463355.9 4
264.1024 177100.5 1
267.0564 236103.5 2
268.065 159483 1
270.0678 399206.7 3
271.0519 664537.8 5
272.0596 799860.2 7
279.0572 793118.6 7
280.0647 127830.4 1
283.0891 190924.5 1
288.0788 997882.9 8
298.0631 416286.7 3
300.0786 1150969.1 10
//
