ACCESSION: MSBNK-Eawag-EQ306103
RECORD_TITLE: Mandipropamid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 10.7 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-0920000000-fbdba10fb03018f94f17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0226 C5H3+ 1 63.0229 -4.39
68.0495 C4H6N+ 1 68.0495 0.06
79.0541 C6H7+ 1 79.0542 -1.1
80.0493 C5H6N+ 1 80.0495 -2.44
83.049 C5H7O+ 1 83.0491 -1.1
89.0384 C7H5+ 1 89.0386 -1.53
91.0542 C7H7+ 1 91.0542 -0.62
93.0699 C7H9+ 1 93.0699 -0.07
95.049 C6H7O+ 1 95.0491 -1.07
103.0542 C8H7+ 1 103.0542 -0.06
105.0698 C8H9+ 1 105.0699 -0.73
107.0491 C7H7O+ 1 107.0491 -0.67
109.0648 C7H9O+ 2 109.0648 -0.29
111.044 C6H7O2+ 1 111.0441 -0.77
115.0542 C9H7+ 1 115.0542 -0.67
116.0621 C9H8+ 1 116.0621 0.76
117.0698 C9H9+ 1 117.0699 -0.31
118.0412 C8H6O+ 1 118.0413 -1.24
118.065 C8H8N+ 1 118.0651 -0.9
118.0776 C9H10+ 1 118.0777 -0.52
119.0492 C8H7O+ 2 119.0491 0.83
119.0729 C8H9N+ 1 119.073 -0.76
119.0854 C9H11+ 1 119.0855 -0.9
120.0569 C8H8O+ 2 120.057 -0.47
121.0647 C8H9O+ 2 121.0648 -0.75
122.036 C7H6O2+ 1 122.0362 -1.97
122.0602 C7H8NO+ 1 122.06 1.39
122.0725 C8H10O+ 2 122.0726 -0.63
123.0442 C7H7O2+ 2 123.0441 0.76
124.0756 C7H10NO+ 1 124.0757 -0.33
125.0152 C7H6Cl+ 1 125.0153 -0.27
128.0619 C10H8+ 1 128.0621 -1.18
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.12
130.0778 C10H10+ 1 130.0777 0.45
131.0492 C9H7O+ 2 131.0491 0.52
131.0731 C9H9N+ 1 131.073 0.83
131.0855 C10H11+ 1 131.0855 -0.05
132.0569 C9H8O+ 2 132.057 -0.35
132.0807 C9H10N+ 1 132.0808 -0.8
133.0521 C8H7NO+ 1 133.0522 -1.02
133.0646 C9H9O+ 1 133.0648 -1.36
134.06 C8H8NO+ 1 134.06 0.07
135.0441 C8H7O2+ 2 135.0441 0.03
135.0804 C9H11O+ 2 135.0804 -0.01
136.0519 C8H8O2+ 2 136.0519 0.36
136.0756 C8H10NO+ 1 136.0757 -0.44
137.0597 C8H9O2+ 2 137.0597 -0.26
138.9946 C7H4ClO+ 1 138.9945 0.22
139.0308 C8H8Cl+ 1 139.0309 -0.89
140.0261 C7H7ClN+ 2 140.0262 -0.45
143.073 C10H9N+ 1 143.073 0.27
144.0569 C10H8O+ 2 144.057 -0.6
144.0808 C10H10N+ 1 144.0808 0.03
145.0648 C10H9O+ 2 145.0648 -0.15
145.0887 C10H11N+ 1 145.0886 0.61
146.06 C9H8NO+ 1 146.06 -0.07
146.0726 C10H10O+ 2 146.0726 -0.45
147.0441 C9H7O2+ 2 147.0441 0.23
147.0678 C9H9NO+ 1 147.0679 -0.1
147.0804 C10H11O+ 2 147.0804 -0.42
148.0518 C9H8O2+ 2 148.0519 -0.61
148.0756 C9H10NO+ 1 148.0757 -0.54
149.0153 C9H6Cl+ 1 149.0153 0.04
149.0597 C9H9O2+ 2 149.0597 0.09
150.0549 C8H8NO2+ 1 150.055 -0.37
150.0675 C9H10O2+ 2 150.0675 -0.07
151.0311 C9H8Cl+ 1 151.0309 1.3
151.0753 C9H11O2+ 2 151.0754 -0.7
152.0024 C8H5ClO+ 1 152.0023 0.11
152.0261 C8H7ClN+ 2 152.0262 -0.28
153.0344 C8H8ClN+ 1 153.034 2.69
154.0416 C8H9ClN+ 2 154.0418 -1.32
154.0651 C11H8N+ 1 154.0651 -0.49
155.0602 C10H7N2+ 1 155.0604 -0.87
156.0569 C11H8O+ 2 156.057 -0.68
156.0807 C11H10N+ 1 156.0808 -0.42
157.0648 C11H9O+ 2 157.0648 0.18
158.0726 C11H10O+ 2 158.0726 0.02
158.0964 C11H12N+ 1 158.0964 -0.35
159.0678 C10H9NO+ 1 159.0679 -0.47
159.0805 C11H11O+ 2 159.0804 0.68
160.0516 C10H8O2+ 2 160.0519 -1.44
160.0757 C10H10NO+ 1 160.0757 -0.13
161.0597 C10H9O2+ 2 161.0597 0.21
161.0836 C10H11NO+ 1 161.0835 0.34
161.096 C11H13O+ 2 161.0961 -0.26
162.0548 C9H8NO2+ 1 162.055 -0.89
162.0675 C10H10O2+ 2 162.0675 -0.19
162.091 C10H12NO+ 1 162.0913 -1.98
163.0308 C10H8Cl+ 1 163.0309 -0.95
163.0626 C9H9NO2+ 1 163.0628 -0.98
164.0705 C9H10NO2+ 1 164.0706 -0.46
165.0784 C9H11NO2+ 1 165.0784 -0.3
170.0597 C11H8NO+ 1 170.06 -2.24
171.0678 C11H9NO+ 1 171.0679 -0.21
171.0804 C12H11O+ 2 171.0804 -0.07
172.0517 C11H8O2+ 2 172.0519 -0.82
172.0756 C11H10NO+ 1 172.0757 -0.64
173.0593 C11H9O2+ 1 173.0597 -2.29
173.0835 C11H11NO+ 1 173.0835 -0.09
174.0675 C11H10O2+ 2 174.0675 -0.35
174.0918 C11H12NO+ 1 174.0913 2.41
175.0311 C11H8Cl+ 1 175.0309 0.95
175.0752 C11H11O2+ 2 175.0754 -0.78
176.0705 C10H10NO2+ 1 176.0706 -0.37
176.083 C11H12O2+ 2 176.0832 -1.03
176.1073 C11H14NO+ 1 176.107 1.64
177.0784 C10H11NO2+ 1 177.0784 -0.4
178.0778 C14H10+ 1 178.0777 0.33
178.0861 C10H12NO2+ 1 178.0863 -0.81
179.0858 C14H11+ 1 179.0855 1.58
180.0209 C9H7ClNO+ 2 180.0211 -0.77
184.0759 C12H10NO+ 1 184.0757 1.08
185.0835 C12H11NO+ 1 185.0835 -0.3
187.0755 C12H11O2+ 2 187.0754 0.61
188.0707 C11H10NO2+ 1 188.0706 0.45
188.107 C12H14NO+ 1 188.107 0.1
189.0781 C11H11NO2+ 1 189.0784 -1.53
189.0909 C12H13O2+ 2 189.091 -0.61
190.0777 C15H10+ 1 190.0777 0.04
191.0855 C15H11+ 1 191.0855 -0.24
192.0936 C15H12+ 1 192.0934 1.19
193.0648 C14H9O+ 2 193.0648 -0.06
193.101 C15H13+ 1 193.1012 -0.66
194.0727 C14H10O+ 2 194.0726 0.43
195.0803 C14H11O+ 2 195.0804 -0.83
199.0305 C13H8Cl+ 1 199.0309 -1.93
201.0466 C13H10Cl+ 1 201.0466 0.13
202.0773 C16H10+ 1 202.0777 -1.89
202.0863 C12H12NO2+ 1 202.0863 0.02
203.0853 C16H11+ 1 203.0855 -1.17
203.0941 C12H13NO2+ 1 203.0941 0.1
204.0934 C16H12+ 1 204.0934 0.04
204.1018 C12H14NO2+ 1 204.1019 -0.37
205.1009 C16H13+ 1 205.1012 -1.35
206.0814 C11H12NO3+ 1 206.0812 1.17
206.1091 C16H14+ 1 206.109 0.48
207.0806 C15H11O+ 2 207.0804 0.57
208.0882 C15H12O+ 2 208.0883 -0.08
209.0961 C15H13O+ 2 209.0961 -0.01
212.0389 C14H9Cl+ 1 212.0387 0.62
213.0466 C14H10Cl+ 1 213.0466 0.03
215.0855 C17H11+ 1 215.0855 -0.22
216.0933 C17H12+ 1 216.0934 -0.38
216.1023 C13H14NO2+ 1 216.1019 1.87
217.1012 C17H13+ 1 217.1012 0.34
218.0729 C13H13ClN+ 2 218.0731 -0.93
218.1091 C17H14+ 1 218.109 0.45
219.0805 C16H11O+ 2 219.0804 0.08
221.0961 C16H13O+ 2 221.0961 0.17
224.0831 C15H12O2+ 2 224.0832 -0.41
225.0464 C15H10Cl+ 1 225.0466 -0.73
225.0908 C15H13O2+ 2 225.091 -0.74
226.0541 C15H11Cl+ 1 226.0544 -1.19
228.0337 C14H9ClO+ 1 228.0336 0.46
229.0416 C14H10ClO+ 1 229.0415 0.4
230.0495 C14H11ClO+ 1 230.0493 0.76
231.0575 C14H12ClO+ 1 231.0571 1.65
231.0805 C17H11O+ 2 231.0804 0.17
232.0882 C17H12O+ 2 232.0883 -0.42
233.0961 C17H13O+ 2 233.0961 0.21
235.099 C16H13NO+ 1 235.0992 -0.58
236.107 C16H14NO+ 1 236.107 0.21
237.0909 C16H13O2+ 2 237.091 -0.36
239.0622 C16H12Cl+ 1 239.0622 -0.14
240.0335 C15H9ClO+ 1 240.0336 -0.68
241.0416 C15H10ClO+ 1 241.0415 0.42
242.0497 C15H11ClO+ 1 242.0493 1.47
242.0731 C15H13ClN+ 2 242.0731 -0.06
243.0571 C15H12ClO+ 1 243.0571 -0.2
243.0808 C15H14ClN+ 2 243.0809 -0.36
244.0882 C18H12O+ 2 244.0883 -0.44
245.0956 C18H13O+ 2 245.0961 -2.17
247.1118 C18H15O+ 2 247.1117 0.07
248.1196 C18H16O+ 2 248.1196 0.13
251.0624 C17H12Cl+ 1 251.0622 0.7
253.0423 C16H10ClO+ 1 253.0415 3.2
253.0654 C16H12ClN+ 2 253.0653 0.36
253.0777 C17H14Cl+ 1 253.0779 -0.61
254.0495 C16H11ClO+ 1 254.0493 0.61
254.1178 C16H16NO2+ 1 254.1176 1.04
255.0573 C16H12ClO+ 1 255.0571 0.87
256.0527 C15H11ClNO+ 2 256.0524 1.3
256.0645 C16H13ClO+ 1 256.0649 -1.62
257.036 C15H10ClO2+ 1 257.0364 -1.53
257.0728 C16H14ClO+ 1 257.0728 0.16
258.0682 C15H13ClNO+ 2 258.068 0.86
259.0523 C15H12ClO2+ 1 259.052 1.18
260.0599 C15H13ClO2+ 1 260.0599 0.04
260.1078 C18H14NO+ 1 260.107 2.92
261.091 C18H13O2+ 2 261.091 0.02
264.102 C17H14NO2+ 1 264.1019 0.28
264.1141 C18H16O2+ 2 264.1145 -1.63
267.0571 C17H12ClO+ 1 267.0571 -0.15
268.0648 C17H13ClO+ 1 268.0649 -0.46
269.073 C17H14ClO+ 1 269.0728 0.93
270.0443 C16H11ClO2+ 1 270.0442 0.41
270.0671 C19H10O2+ 2 270.0675 -1.63
271.0517 C16H12ClO2+ 1 271.052 -1.19
271.0755 C19H11O2+ 2 271.0754 0.46
271.0884 C17H16ClO+ 1 271.0884 -0.14
272.0598 C16H13ClO2+ 1 272.0599 -0.22
279.0571 C18H12ClO+ 1 279.0571 0
280.0652 C18H13ClO+ 1 280.0649 1.09
281.0598 C20H9O2+ 2 281.0597 0.23
281.0734 C18H14ClO+ 1 281.0728 2.35
283.0882 C18H16ClO+ 1 283.0884 -0.74
288.0785 C16H15ClNO2+ 2 288.0786 -0.25
289.0862 C16H16ClNO2+ 2 289.0864 -0.79
296.0603 C18H13ClO2+ 1 296.0599 1.49
298.0627 C17H13ClNO2+ 2 298.0629 -0.65
299.0693 C20H11O3+ 1 299.0703 -3.41
299.0842 C18H16ClO2+ 1 299.0833 2.93
307.0518 C19H12ClO2+ 1 307.052 -0.89
311.0832 C19H16ClO2+ 1 311.0833 -0.33
316.074 C17H15ClNO3+ 2 316.0735 1.53
328.11 C19H19ClNO2+ 2 328.1099 0.42
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
63.0226 150690.7 1
68.0495 128232.9 1
79.0541 145581.1 1
80.0493 119823.4 1
83.049 356218.4 3
89.0384 507182.2 4
91.0542 3395095.9 31
93.0699 351351 3
95.049 356265.1 3
103.0542 506394.5 4
105.0698 1139746.9 10
107.0491 545199.2 5
109.0648 190858 1
111.044 188935.1 1
115.0542 1481973.4 13
116.0621 988748.1 9
117.0698 2245509.8 20
118.0412 133689.9 1
118.065 1401400.2 13
118.0776 327871.9 3
119.0492 807209.5 7
119.0729 1013601.3 9
119.0854 464253.3 4
120.0569 353146.9 3
121.0647 2150512.3 19
122.036 144648.4 1
122.0602 150286.8 1
122.0725 125038.9 1
123.0442 631552.7 5
124.0756 538149.9 5
125.0152 107433429.6 999
128.0619 2770547.3 25
129.0698 4718591.9 43
130.0651 405460.3 3
130.0778 150718.2 1
131.0492 1677951.7 15
131.0731 441425.6 4
131.0855 1459053.3 13
132.0569 376193 3
132.0807 169890.1 1
133.0521 145314.9 1
133.0646 737464.5 6
134.06 573517.5 5
135.0441 1067019.2 9
135.0804 411322.8 3
136.0519 409776.9 3
136.0756 1154076.8 10
137.0597 1287828.4 11
138.9946 1757875.2 16
139.0308 209239.2 1
140.0261 4036675.1 37
143.073 585604.3 5
144.0569 1194853.6 11
144.0808 2439688.7 22
145.0648 4225955.3 39
145.0887 412902.5 3
146.06 2104850.3 19
146.0726 3288175.2 30
147.0441 731909.3 6
147.0678 1853348.6 17
147.0804 551151.6 5
148.0518 6103097.7 56
148.0756 1282067.3 11
149.0153 1131495.6 10
149.0597 1074745.8 9
150.0549 1248252.9 11
150.0675 2384694.5 22
151.0311 198893.2 1
151.0753 562694.4 5
152.0024 415129.5 3
152.0261 1799627.7 16
153.0344 624906.4 5
154.0416 683118.6 6
154.0651 119433.4 1
155.0602 441097.8 4
156.0569 117346.6 1
156.0807 487545.8 4
157.0648 1305192.6 12
158.0726 1035148.5 9
158.0964 146661.2 1
159.0678 1108096.7 10
159.0805 967957 9
160.0516 710865.7 6
160.0757 1009235.3 9
161.0597 1384647.7 12
161.0836 436062.5 4
161.096 2462398.8 22
162.0548 861345.1 8
162.0675 470927.6 4
162.091 124161.4 1
163.0308 370333.1 3
163.0626 393658.5 3
164.0705 12280128.5 114
165.0784 6181908.9 57
170.0597 178649.2 1
171.0678 391013.9 3
171.0804 388882 3
172.0517 202868.4 1
172.0756 1155923.1 10
173.0593 124842 1
173.0835 1053439.1 9
174.0675 1059485.1 9
174.0918 175920.2 1
175.0311 388815.7 3
175.0752 691261.5 6
176.0705 1915217.8 17
176.083 128005 1
176.1073 144166.3 1
177.0784 3023880.9 28
178.0778 376017.5 3
178.0861 573134.4 5
179.0858 322723.8 3
180.0209 172425.6 1
184.0759 372621.2 3
185.0835 544344.7 5
187.0755 1198809.4 11
188.0707 464788.3 4
188.107 1597815.3 14
189.0781 395117.8 3
189.0909 2786909.6 25
190.0777 169008.1 1
191.0855 343476.3 3
192.0936 166854 1
193.0648 151222 1
193.101 358492.1 3
194.0727 334825.7 3
195.0803 158357 1
199.0305 334813.1 3
201.0466 135350.9 1
202.0773 401093.1 3
202.0863 196436.3 1
203.0853 872339.5 8
203.0941 1487682.5 13
204.0934 1212573.2 11
204.1018 6844699.7 63
205.1009 681284.5 6
206.0814 144064.4 1
206.1091 429381.5 3
207.0806 811875.6 7
208.0882 1555038.1 14
209.0961 363749.1 3
212.0389 363978.9 3
213.0466 407828.3 3
215.0855 1547737 14
216.0933 2039367.2 18
216.1023 1127010.2 10
217.1012 566286.7 5
218.0729 195173.4 1
218.1091 873736.6 8
219.0805 456949.1 4
221.0961 863117.5 8
224.0831 137556.2 1
225.0464 697584.2 6
225.0908 1908934.6 17
226.0541 364574.2 3
228.0337 646903.7 6
229.0416 1340867 12
230.0495 113359.5 1
231.0575 196455.1 1
231.0805 593397.5 5
232.0882 1328326.3 12
233.0961 1358271 12
235.099 317790.8 2
236.107 370731.2 3
237.0909 1220070.5 11
239.0622 810172.7 7
240.0335 496209.4 4
241.0416 552797.6 5
242.0497 723818.6 6
242.0731 167195.5 1
243.0571 2148071.6 19
243.0808 392949.6 3
244.0882 804300.7 7
245.0956 716950.8 6
247.1118 383334.6 3
248.1196 178471.9 1
251.0624 863095.5 8
253.0423 190559.9 1
253.0654 179912.1 1
253.0777 112001.6 1
254.0495 451798 4
254.1178 355257.2 3
255.0573 409675.7 3
256.0527 163125.7 1
256.0645 996290.4 9
257.036 990180.6 9
257.0728 150333.7 1
258.0682 439948.3 4
259.0523 133993.4 1
260.0599 542111 5
260.1078 111861.4 1
261.091 558274.7 5
264.102 952290.4 8
264.1141 146879.4 1
267.0571 567572.7 5
268.0648 607050.6 5
269.073 386672.6 3
270.0443 572659.5 5
270.0671 740601.1 6
271.0517 1218458.9 11
271.0755 291939.8 2
271.0884 493066 4
272.0598 3482535 32
279.0571 1504034.1 13
280.0652 848013.1 7
281.0598 161294.4 1
281.0734 112064.3 1
283.0882 1244456.7 11
288.0785 1749784.2 16
289.0862 1536930.3 14
296.0603 465329.1 4
298.0627 616738.5 5
299.0693 205827.8 1
299.0842 659582.5 6
307.0518 134480.2 1
311.0832 452030.1 4
316.074 365495.7 3
328.11 1232161.8 11
//
