ACCESSION: MSBNK-Eawag-EQ306105
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-0900000000-20b3f0f038fae8ade080
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.28
65.0385 C5H5+ 1 65.0386 -0.56
69.0335 C4H5O+ 1 69.0335 -0.6
77.0384 C6H5+ 1 77.0386 -2.42
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.59
89.0385 C7H5+ 1 89.0386 -0.41
90.0463 C7H6+ 1 90.0464 -1.13
91.0542 C7H7+ 1 91.0542 -0.62
92.0619 C7H8+ 1 92.0621 -1.1
93.0698 C7H9+ 1 93.0699 -1.15
94.0413 C6H6O+ 2 94.0413 0.25
94.0651 C6H8N+ 1 94.0651 -0.59
95.0491 C6H7O+ 1 95.0491 -0.54
98.9995 C5H4Cl+ 1 98.9996 -0.65
102.0465 C8H6+ 1 102.0464 1.26
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -1.02
104.062 C8H8+ 1 104.0621 -0.02
105.0334 C7H5O+ 1 105.0335 -0.58
105.0699 C8H9+ 1 105.0699 -0.06
106.0652 C7H8N+ 1 106.0651 0.7
107.0491 C7H7O+ 2 107.0491 -0.29
108.0808 C7H10N+ 1 108.0808 0.22
109.0648 C7H9O+ 2 109.0648 -0.1
113.0152 C6H6Cl+ 1 113.0153 -0.75
115.0542 C9H7+ 1 115.0542 -0.67
116.0619 C9H8+ 1 116.0621 -1.22
117.0571 C8H7N+ 1 117.0573 -1.63
117.0697 C9H9+ 1 117.0699 -1.08
118.0413 C8H6O+ 2 118.0413 -0.14
118.065 C8H8N+ 1 118.0651 -0.73
118.0776 C9H10+ 1 118.0777 -0.95
119.049 C8H7O+ 1 119.0491 -1.02
119.0729 C8H9N+ 1 119.073 -0.85
119.0856 C9H11+ 1 119.0855 0.53
120.0442 C7H6NO+ 1 120.0444 -1.5
120.0569 C8H8O+ 2 120.057 -0.72
121.0647 C8H9O+ 2 121.0648 -0.42
122.0361 C7H6O2+ 2 122.0362 -0.74
122.06 C7H8NO+ 1 122.06 -0.66
122.0722 C8H10O+ 1 122.0726 -3.41
123.044 C7H7O2+ 2 123.0441 -0.37
124.0757 C7H10NO+ 1 124.0757 0.4
125.0152 C7H6Cl+ 1 125.0153 -0.19
127.0541 C10H7+ 1 127.0542 -1
128.062 C10H8+ 1 128.0621 -0.48
129.0699 C10H9+ 1 129.0699 -0.13
130.0416 C9H6O+ 2 130.0413 2.03
130.0651 C9H8N+ 1 130.0651 -0.5
131.0492 C9H7O+ 2 131.0491 0.22
131.0728 C9H9N+ 1 131.073 -0.77
132.0444 C8H6NO+ 1 132.0444 -0.08
132.057 C9H8O+ 2 132.057 0.1
132.0807 C9H10N+ 1 132.0808 -0.19
133.0519 C8H7NO+ 1 133.0522 -2.22
133.0649 C9H9O+ 2 133.0648 1.04
134.06 C8H8NO+ 1 134.06 -0.6
135.044 C8H7O2+ 2 135.0441 -0.34
136.0519 C8H8O2+ 2 136.0519 0.21
136.0757 C8H10NO+ 1 136.0757 0.22
137.0597 C8H9O2+ 2 137.0597 -0.34
138.0108 C7H5ClN+ 1 138.0105 2.44
138.0676 C8H10O2+ 2 138.0675 0.5
138.9946 C7H4ClO+ 1 138.9945 0.37
139.0055 C9HNO+ 1 139.0053 1.83
140.0262 C7H7ClN+ 2 140.0262 0.05
141.0697 C11H9+ 1 141.0699 -1.39
142.0651 C10H8N+ 1 142.0651 -0.18
143.0731 C10H9N+ 1 143.073 1.32
144.0568 C10H8O+ 2 144.057 -0.81
144.0808 C10H10N+ 1 144.0808 0.24
145.0648 C10H9O+ 2 145.0648 0.06
146.06 C9H8NO+ 1 146.06 -0.28
146.0725 C10H10O+ 2 146.0726 -0.66
147.044 C9H7O2+ 2 147.0441 -0.38
147.068 C9H9NO+ 1 147.0679 1.12
148.0519 C9H8O2+ 2 148.0519 -0.21
148.0755 C9H10NO+ 1 148.0757 -1.22
149.0153 C9H6Cl+ 1 149.0153 0.31
149.0597 C9H9O2+ 2 149.0597 0.16
149.0835 C9H11NO+ 1 149.0835 0.1
150.055 C8H8NO2+ 1 150.055 0.23
150.0677 C9H10O2+ 2 150.0675 1.46
151.0753 C9H11O2+ 2 151.0754 -0.44
152.0024 C8H5ClO+ 1 152.0023 0.5
152.0262 C8H7ClN+ 2 152.0262 0.44
153.0697 C12H9+ 1 153.0699 -0.96
155.0604 C10H7N2+ 1 155.0604 0.16
156.0809 C11H10N+ 1 156.0808 0.99
157.0648 C11H9O+ 2 157.0648 0.31
159.0442 C10H7O2+ 2 159.0441 1.16
159.068 C10H9NO+ 1 159.0679 0.72
159.0806 C11H11O+ 2 159.0804 0.81
160.0517 C10H8O2+ 2 160.0519 -1.07
160.0755 C10H10NO+ 1 160.0757 -1.25
161.0597 C10H9O2+ 2 161.0597 0.15
161.0835 C10H11NO+ 1 161.0835 -0.03
162.0547 C9H8NO2+ 1 162.055 -1.33
163.0627 C9H9NO2+ 1 163.0628 -0.67
164.0705 C9H10NO2+ 1 164.0706 -0.4
165.07 C13H9+ 1 165.0699 0.75
165.0784 C9H11NO2+ 1 165.0784 -0.06
166.0778 C13H10+ 1 166.0777 0.29
167.0855 C13H11+ 1 167.0855 -0.34
170.0601 C11H8NO+ 1 170.06 0.12
172.076 C11H10NO+ 1 172.0757 1.68
173.0839 C11H11NO+ 1 173.0835 1.93
175.0309 C11H8Cl+ 1 175.0309 0.09
175.0755 C11H11O2+ 2 175.0754 0.65
176.0705 C10H10NO2+ 1 176.0706 -0.31
177.0702 C14H9+ 1 177.0699 2.05
177.0784 C10H11NO2+ 1 177.0784 -0.45
178.0775 C14H10+ 1 178.0777 -1.02
179.0853 C14H11+ 1 179.0855 -1.15
180.0214 C9H7ClNO+ 2 180.0211 1.9
181.0644 C13H9O+ 1 181.0648 -2.38
182.0727 C13H10O+ 2 182.0726 0.62
184.0759 C12H10NO+ 1 184.0757 1.3
187.0753 C12H11O2+ 2 187.0754 -0.51
188.0705 C11H10NO2+ 1 188.0706 -0.4
189.0695 C15H9+ 1 189.0699 -2.2
190.0779 C15H10+ 1 190.0777 0.94
191.0854 C15H11+ 1 191.0855 -0.51
192.0936 C15H12+ 1 192.0934 1.19
193.0883 C14H11N+ 1 193.0886 -1.35
193.1013 C15H13+ 1 193.1012 0.69
194.0724 C14H10O+ 2 194.0726 -0.91
195.0805 C14H11O+ 2 195.0804 0.25
196.0882 C14H12O+ 2 196.0883 -0.24
199.0314 C13H8Cl+ 1 199.0309 2.34
200.0391 C13H9Cl+ 1 200.0387 2
201.0466 C13H10Cl+ 1 201.0466 0.08
202.0777 C16H10+ 1 202.0777 -0.06
202.0856 C12H12NO2+ 1 202.0863 -3.39
203.0855 C16H11+ 1 203.0855 -0.03
204.0937 C16H12+ 1 204.0934 1.51
205.0648 C15H9O+ 2 205.0648 -0.06
205.1014 C16H13+ 1 205.1012 1.09
206.0723 C15H10O+ 2 206.0726 -1.54
207.0804 C15H11O+ 2 207.0804 -0.01
208.088 C15H12O+ 2 208.0883 -1.38
212.0386 C14H9Cl+ 1 212.0387 -0.42
213.047 C14H10Cl+ 1 213.0466 2.14
215.0261 C13H8ClO+ 1 215.0258 1.26
215.0856 C17H11+ 1 215.0855 0.57
216.0933 C17H12+ 1 216.0934 -0.24
217.0886 C16H11N+ 1 217.0886 -0.05
217.1016 C17H13+ 1 217.1012 1.81
218.0958 C16H12N+ 1 218.0964 -2.69
219.0804 C16H11O+ 2 219.0804 -0.1
220.0883 C16H12O+ 2 220.0883 0.38
221.0961 C16H13O+ 2 221.0961 -0.1
225.0466 C15H10Cl+ 1 225.0466 0.02
225.0907 C15H13O2+ 2 225.091 -1.27
228.0335 C14H9ClO+ 1 228.0336 -0.81
228.0579 C14H11ClN+ 2 228.0575 1.83
228.0693 C15H13Cl+ 1 228.07 -3.11
229.0414 C14H10ClO+ 1 229.0415 -0.48
231.0569 C14H12ClO+ 1 231.0571 -0.95
234.0912 C16H12NO+ 1 234.0913 -0.43
235.0993 C16H13NO+ 1 235.0992 0.44
236.1075 C16H14NO+ 1 236.107 2.03
237.0914 C13H16ClNO+ 2 237.0915 -0.56
241.0417 C15H10ClO+ 1 241.0415 0.83
242.0492 C15H11ClO+ 1 242.0493 -0.39
242.0736 C15H13ClN+ 2 242.0731 1.93
243.0573 C15H12ClO+ 1 243.0571 0.62
243.0797 C18H11O+ 2 243.0804 -2.93
244.0882 C18H12O+ 2 244.0883 -0.48
245.0963 C18H13O+ 2 245.0961 0.81
251.0623 C17H12Cl+ 1 251.0622 0.46
253.041 C16H10ClO+ 1 253.0415 -1.7
255.0574 C16H12ClO+ 1 255.0571 1.14
257.0365 C15H10ClO2+ 1 257.0364 0.45
263.0946 C17H13NO2+ 1 263.0941 1.79
267.0577 C17H12ClO+ 1 267.0571 2.06
270.068 C16H13ClNO+ 2 270.068 -0.1
271.0527 C16H12ClO2+ 1 271.052 2.46
279.058 C18H12ClO+ 1 279.0571 2.98
288.0786 C16H15ClNO2+ 2 288.0786 0.2
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
63.0227 111101.4 1
65.0385 349464.8 3
69.0335 112902.5 1
77.0384 163305.4 1
78.0464 247148 2
79.0542 584984 6
89.0385 3107311.9 33
90.0463 745829.1 8
91.0542 7979348.9 85
92.0619 181841.1 1
93.0698 796556.8 8
94.0413 137166.7 1
94.0651 514976.3 5
95.0491 1196821.4 12
98.9995 1289646.2 13
102.0465 243975.6 2
103.0542 2090008 22
104.0494 190506.1 2
104.062 754363.6 8
105.0334 171544.6 1
105.0699 1200673.9 12
106.0652 343331.7 3
107.0491 1764304.4 18
108.0808 140174.7 1
109.0648 422371.8 4
113.0152 471790.2 5
115.0542 4133298.7 44
116.0619 2313757.4 24
117.0571 419774.9 4
117.0697 2748391.3 29
118.0413 507560.2 5
118.065 3541169.1 38
118.0776 672077.3 7
119.049 1737675.7 18
119.0729 575558.6 6
119.0856 187526.4 2
120.0442 99142.7 1
120.0569 594131.5 6
121.0647 4160257.8 44
122.0361 335923.4 3
122.06 1682807.4 18
122.0722 112968 1
123.044 637361.2 6
124.0757 125390.9 1
125.0152 93050838.8 999
127.0541 521360 5
128.062 4319929 46
129.0699 2085138 22
130.0416 98576.8 1
130.0651 932690.9 10
131.0492 3750153.4 40
131.0728 454629.3 4
132.0444 173417.1 1
132.057 880629.3 9
132.0807 343411.2 3
133.0519 585790 6
133.0649 880381.5 9
134.06 2059734.3 22
135.044 3423560.8 36
136.0519 422756.6 4
136.0757 2136256.3 22
137.0597 983557.6 10
138.0108 127381.6 1
138.0676 308813.2 3
138.9946 1006607.9 10
139.0055 139510.8 1
140.0262 1968970.5 21
141.0697 106882.9 1
142.0651 110976.9 1
143.0731 399751.4 4
144.0568 1222325.7 13
144.0808 871454.6 9
145.0648 3198666.6 34
146.06 2609282.7 28
146.0725 1340391.5 14
147.044 3049180.7 32
147.068 787415.4 8
148.0519 4845964.2 52
148.0755 1744415.7 18
149.0153 692062.4 7
149.0597 1268961 13
149.0835 186070 1
150.055 2718459.5 29
150.0677 1230609.4 13
151.0753 496118.5 5
152.0024 364447.9 3
152.0262 1686293.3 18
153.0697 100483.4 1
155.0604 507177.4 5
156.0809 157106 1
157.0648 533295.1 5
159.0442 239876 2
159.068 202097.9 2
159.0806 176482.9 1
160.0517 109044.2 1
160.0755 904521.4 9
161.0597 554163.4 5
161.0835 140909.6 1
162.0547 758704.7 8
163.0627 390767.1 4
164.0705 3474970.5 37
165.07 1238233.7 13
165.0784 1074148.1 11
166.0778 498822.9 5
167.0855 202682.5 2
170.0601 347600.6 3
172.076 540853.8 5
173.0839 158295.2 1
175.0309 136630.7 1
175.0755 124694.1 1
176.0705 1444641.2 15
177.0702 107728.8 1
177.0784 550229.6 5
178.0775 1673041 17
179.0853 1331024.1 14
180.0214 142462.3 1
181.0644 155144.9 1
182.0727 201746.1 2
184.0759 98829.9 1
187.0753 147251.5 1
188.0705 100796.2 1
189.0695 614466.3 6
190.0779 472844.1 5
191.0854 1728961.1 18
192.0936 112933.3 1
193.0883 136738.9 1
193.1013 411902.6 4
194.0724 1538373.5 16
195.0805 367542.4 3
196.0882 104284.8 1
199.0314 361079.7 3
200.0391 94842.5 1
201.0466 729005 7
202.0777 977819.8 10
202.0856 122684.6 1
203.0855 1853828 19
204.0937 866979.9 9
205.0648 104459.6 1
205.1014 813933.3 8
206.0723 293612.2 3
207.0804 843591.4 9
208.088 1328451.4 14
212.0386 604388.9 6
213.047 590966.6 6
215.0261 139100.3 1
215.0856 2091815.8 22
216.0933 782510.4 8
217.0886 129211.4 1
217.1016 180233 1
218.0958 130609.8 1
219.0804 366877.4 3
220.0883 337489.1 3
221.0961 348573.4 3
225.0466 403486.4 4
225.0907 859412.8 9
228.0335 325346.9 3
228.0579 151640.9 1
228.0693 115336.6 1
229.0414 1546589.4 16
231.0569 125763.5 1
234.0912 119459.3 1
235.0993 366464.8 3
236.1075 204959.3 2
237.0914 106586.7 1
241.0417 668992.3 7
242.0492 165268.9 1
242.0736 179545.4 1
243.0573 706771.6 7
243.0797 139495.8 1
244.0882 121222.7 1
245.0963 176826.1 1
251.0623 144839.5 1
253.041 95932.1 1
255.0574 359685.8 3
257.0365 118994.9 1
263.0946 116537.6 1
267.0577 138445.5 1
270.068 128739.7 1
271.0527 145999.6 1
279.058 352695.5 3
288.0786 120220.7 1
//
