ACCESSION: MSBNK-Eawag-EQ306102
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-0976000000-6c174cf0f1820e0cb048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0494 C5H6N+ 1 80.0495 -1.19
83.0492 C5H7O+ 1 83.0491 1.19
89.0383 C7H5+ 1 89.0386 -3.11
90.0464 C7H6+ 1 90.0464 -0.46
91.0541 C7H7+ 1 91.0542 -1.28
95.0489 C6H7O+ 1 95.0491 -2.12
105.0698 C8H9+ 1 105.0699 -0.54
111.0439 C6H7O2+ 1 111.0441 -0.95
115.0541 C9H7+ 1 115.0542 -1.36
116.0619 C9H8+ 1 116.0621 -1.22
117.0699 C9H9+ 1 117.0699 0.37
119.0726 C8H9N+ 1 119.073 -2.61
121.0645 C8H9O+ 1 121.0648 -2.65
124.0755 C7H10NO+ 1 124.0757 -1.86
125.0152 C7H6Cl+ 1 125.0153 -0.59
128.0619 C10H8+ 1 128.0621 -1.5
129.0698 C10H9+ 1 129.0699 -0.83
130.065 C9H8N+ 1 130.0651 -1.27
131.049 C9H7O+ 1 131.0491 -1.31
131.0726 C9H9N+ 1 131.073 -2.98
131.0856 C10H11+ 1 131.0855 0.71
133.0646 C9H9O+ 2 133.0648 -1.21
135.0803 C9H11O+ 2 135.0804 -1.05
136.0758 C8H10NO+ 1 136.0757 0.51
137.0596 C8H9O2+ 2 137.0597 -0.77
138.9945 C7H4ClO+ 1 138.9945 -0.42
139.0309 C8H8Cl+ 1 139.0309 0.11
140.0261 C7H7ClN+ 2 140.0262 -0.6
143.0732 C10H9N+ 1 143.073 1.67
144.0571 C10H8O+ 2 144.057 0.79
144.0809 C10H10N+ 1 144.0808 0.93
145.0648 C10H9O+ 2 145.0648 0.34
146.06 C9H8NO+ 1 146.06 -0.28
146.0725 C10H10O+ 2 146.0726 -0.66
147.0436 C9H7O2+ 1 147.0441 -2.96
147.0678 C9H9NO+ 1 147.0679 -0.1
147.0802 C10H11O+ 2 147.0804 -1.51
148.052 C9H8O2+ 2 148.0519 0.53
148.0756 C9H10NO+ 1 148.0757 -0.75
149.0151 C9H6Cl+ 1 149.0153 -1.1
149.0596 C9H9O2+ 2 149.0597 -0.58
149.0962 C10H13O+ 2 149.0961 0.73
150.0675 C9H10O2+ 2 150.0675 -0.01
151.031 C9H8Cl+ 1 151.0309 0.77
151.0753 C9H11O2+ 2 151.0754 -0.7
152.0022 C8H5ClO+ 1 152.0023 -0.68
152.0263 C8H7ClN+ 2 152.0262 0.83
153.0103 C8H6ClO+ 1 153.0102 0.6
153.0341 C8H8ClN+ 2 153.034 0.47
154.0417 C8H9ClN+ 2 154.0418 -0.87
155.0491 C11H7O+ 2 155.0491 -0.2
156.0809 C11H10N+ 1 156.0808 0.67
157.0648 C11H9O+ 2 157.0648 0.18
158.0725 C11H10O+ 2 158.0726 -0.8
159.0676 C10H9NO+ 1 159.0679 -1.61
159.0802 C11H11O+ 2 159.0804 -1.33
160.0518 C10H8O2+ 2 160.0519 -0.32
160.0758 C10H10NO+ 1 160.0757 0.5
161.0597 C10H9O2+ 2 161.0597 -0.29
161.0836 C10H11NO+ 1 161.0835 0.77
161.0959 C11H13O+ 2 161.0961 -0.88
162.0549 C9H8NO2+ 1 162.055 -0.34
162.0677 C10H10O2+ 2 162.0675 1.1
162.0911 C10H12NO+ 1 162.0913 -1.54
163.0306 C10H8Cl+ 1 163.0309 -1.74
163.0626 C9H9NO2+ 1 163.0628 -0.98
164.0705 C9H10NO2+ 1 164.0706 -0.46
165.0783 C9H11NO2+ 1 165.0784 -0.85
171.0678 C11H9NO+ 1 171.0679 -0.56
171.0804 C12H11O+ 2 171.0804 -0.01
172.0756 C11H10NO+ 1 172.0757 -0.58
173.0837 C11H11NO+ 1 173.0835 0.89
174.0674 C11H10O2+ 2 174.0675 -0.7
175.0309 C11H8Cl+ 1 175.0309 0.03
175.0753 C11H11O2+ 2 175.0754 -0.26
176.0705 C10H10NO2+ 1 176.0706 -0.6
176.0827 C11H12O2+ 1 176.0832 -3.02
176.1066 C11H14NO+ 1 176.107 -2.16
177.0783 C10H11NO2+ 1 177.0784 -0.73
178.0863 C10H12NO2+ 1 178.0863 0.31
179.0256 C10H8ClO+ 1 179.0258 -1.17
180.0209 C9H7ClNO+ 2 180.0211 -0.71
184.0759 C12H10NO+ 1 184.0757 0.87
185.0833 C12H11NO+ 1 185.0835 -1.33
187.0754 C12H11O2+ 2 187.0754 0.4
188.0704 C11H10NO2+ 1 188.0706 -0.93
188.1069 C12H14NO+ 1 188.107 -0.43
189.0909 C12H13O2+ 2 189.091 -0.3
194.0808 C10H12NO3+ 1 194.0812 -2.01
202.0858 C12H12NO2+ 1 202.0863 -2.1
203.0939 C12H13NO2+ 1 203.0941 -0.79
204.1019 C12H14NO2+ 1 204.1019 -0.03
206.0812 C11H12NO3+ 1 206.0812 0.34
207.0804 C15H11O+ 2 207.0804 -0.34
208.0882 C15H12O+ 2 208.0883 -0.51
213.0465 C14H10Cl+ 1 213.0466 -0.26
215.0856 C17H11+ 1 215.0855 0.25
216.093 C17H12+ 1 216.0934 -1.44
216.1021 C13H14NO2+ 1 216.1019 0.86
217.1009 C17H13+ 1 217.1012 -1.28
218.1091 C17H14+ 1 218.109 0.63
221.0953 C16H13O+ 1 221.0961 -3.67
225.0464 C15H10Cl+ 1 225.0466 -0.55
225.0911 C15H13O2+ 2 225.091 0.46
228.0334 C14H9ClO+ 1 228.0336 -1.03
229.0418 C14H10ClO+ 1 229.0415 1.27
231.0801 C17H11O+ 2 231.0804 -1.35
232.0883 C17H12O+ 2 232.0883 0.02
233.0961 C17H13O+ 2 233.0961 0.25
237.0907 C16H13O2+ 2 237.091 -1.46
239.0624 C16H12Cl+ 1 239.0622 0.99
240.0334 C15H9ClO+ 1 240.0336 -0.81
242.0492 C15H11ClO+ 1 242.0493 -0.31
243.0571 C15H12ClO+ 1 243.0571 -0.04
243.08 C18H11O+ 2 243.0804 -1.77
244.0875 C18H12O+ 1 244.0883 -3.14
245.0957 C18H13O+ 2 245.0961 -1.43
247.1113 C18H15O+ 2 247.1117 -1.67
248.0835 C14H15ClNO+ 2 248.0837 -0.8
248.1197 C18H16O+ 2 248.1196 0.7
251.0624 C17H12Cl+ 1 251.0622 0.82
253.0653 C16H12ClN+ 2 253.0653 0.05
253.0782 C17H14Cl+ 1 253.0779 1.29
254.0488 C16H11ClO+ 1 254.0493 -1.83
254.1177 C16H16NO2+ 1 254.1176 0.69
255.0573 C16H12ClO+ 1 255.0571 0.63
256.0648 C16H13ClO+ 1 256.0649 -0.41
257.036 C15H10ClO2+ 1 257.0364 -1.3
257.0729 C16H14ClO+ 1 257.0728 0.66
259.052 C15H12ClO2+ 1 259.052 -0.01
260.0602 C15H13ClO2+ 1 260.0599 1.5
260.1063 C18H14NO+ 1 260.107 -2.65
261.091 C18H13O2+ 2 261.091 -0.02
264.1016 C17H14NO2+ 1 264.1019 -1.23
264.1146 C18H16O2+ 2 264.1145 0.34
267.0571 C17H12ClO+ 1 267.0571 -0.07
268.0646 C17H13ClO+ 1 268.0649 -1.32
269.0731 C17H14ClO+ 1 269.0728 1.04
270.0439 C16H11ClO2+ 1 270.0442 -1.14
270.0677 C19H10O2+ 2 270.0675 0.81
271.052 C16H12ClO2+ 1 271.052 0.02
271.0755 C19H11O2+ 2 271.0754 0.53
271.0883 C17H16ClO+ 1 271.0884 -0.4
272.0598 C16H13ClO2+ 1 272.0599 -0.29
276.1143 C19H16O2+ 2 276.1145 -0.55
279.0571 C18H12ClO+ 1 279.0571 0.04
280.0647 C18H13ClO+ 1 280.0649 -0.76
281.0596 C20H9O2+ 2 281.0597 -0.55
281.0731 C18H14ClO+ 1 281.0728 1.35
283.0883 C18H16ClO+ 1 283.0884 -0.39
285.0676 C17H14ClO2+ 1 285.0677 -0.19
287.0458 C16H12ClO3+ 1 287.0469 -4.04
288.0789 C16H15ClNO2+ 2 288.0786 1.03
289.0863 C16H16ClNO2+ 2 289.0864 -0.2
296.0595 C18H13ClO2+ 1 296.0599 -1.31
296.0837 C18H15ClNO+ 2 296.0837 -0.03
297.0675 C18H14ClO2+ 1 297.0677 -0.45
298.0633 C17H13ClNO2+ 2 298.0629 1.37
299.0698 C20H11O3+ 2 299.0703 -1.57
299.0835 C18H16ClO2+ 1 299.0833 0.66
300.079 C17H15ClNO2+ 2 300.0786 1.29
311.0832 C19H16ClO2+ 1 311.0833 -0.33
316.0742 C17H15ClNO3+ 3 316.0735 2.13
317.0816 C17H16ClNO3+ 2 317.0813 0.75
327.0788 C19H16ClO3+ 1 327.0782 1.63
328.1098 C19H19ClNO2+ 2 328.1099 -0.37
338.0927 C20H17ClNO2+ 2 338.0942 -4.42
356.1047 C20H19ClNO3+ 2 356.1048 -0.39
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
80.0494 88810.4 1
83.0492 76838.1 1
89.0383 80869.8 1
90.0464 85129.7 1
91.0541 640650.9 8
95.0489 118100.2 1
105.0698 457881.4 6
111.0439 136794.3 1
115.0541 398637.5 5
116.0619 97485.1 1
117.0699 434377.4 5
119.0726 112655 1
121.0645 675109.1 9
124.0755 142002.8 1
125.0152 55044613.1 746
128.0619 457177.3 6
129.0698 1437284.4 19
130.065 152501.7 2
131.049 139157.3 1
131.0726 93087.5 1
131.0856 609370.5 8
133.0646 198759.2 2
135.0803 368731.8 4
136.0758 132991.3 1
137.0596 534702.3 7
138.9945 1069610.7 14
139.0309 191956.3 2
140.0261 3941376.1 53
143.0732 328070.9 4
144.0571 251982.6 3
144.0809 1356575 18
145.0648 1360511.3 18
146.06 434853.9 5
146.0725 806051.7 10
147.0436 108055.7 1
147.0678 605865.7 8
147.0802 139022.9 1
148.052 1044190.4 14
148.0756 353789.8 4
149.0151 328255 4
149.0596 168915.1 2
149.0962 106993.4 1
150.0675 1309165.5 17
151.031 461290.9 6
151.0753 642863.5 8
152.0022 214749.6 2
152.0263 1406192.8 19
153.0103 105197.4 1
153.0341 196797 2
154.0417 760916.8 10
155.0491 108076 1
156.0809 97511 1
157.0648 898476.4 12
158.0725 933330.4 12
159.0676 108557.9 1
159.0802 930301.4 12
160.0518 346674.6 4
160.0758 178282.5 2
161.0597 1090531.7 14
161.0836 437174.6 5
161.0959 1608488.7 21
162.0549 86531.1 1
162.0677 140190 1
162.0911 87476.6 1
163.0306 854641.6 11
163.0626 175933.1 2
164.0705 5742626.6 77
165.0783 2727999.4 36
171.0678 521215.5 7
171.0804 112872.9 1
172.0756 1078480.7 14
173.0837 593685.5 8
174.0674 707263.6 9
175.0309 176840.3 2
175.0753 1216286.1 16
176.0705 736276.4 9
176.0827 94197.3 1
176.1066 196945.4 2
177.0783 2250621.7 30
178.0863 462440.4 6
179.0256 364081.9 4
180.0209 131437.2 1
184.0759 352667.5 4
185.0833 505499.8 6
187.0754 978917.5 13
188.0704 128542 1
188.1069 1654673.7 22
189.0909 9144085.7 123
194.0808 369856.5 5
202.0858 331819.9 4
203.0939 6037567.9 81
204.1019 26766068.4 362
206.0812 174833.5 2
207.0804 124519.6 1
208.0882 362105.4 4
213.0465 104799 1
215.0856 544999.4 7
216.093 1393705.4 18
216.1021 7634434.8 103
217.1009 153510.2 2
218.1091 479955 6
221.0953 165434.8 2
225.0464 202033.1 2
225.0911 596966.7 8
228.0334 117137.9 1
229.0418 132915.1 1
231.0801 179378.8 2
232.0883 1292491.3 17
233.0961 590115.5 7
237.0907 370739.8 5
239.0624 901566.8 12
240.0334 137366.2 1
242.0492 381857.5 5
243.0571 1132086.7 15
243.08 126002 1
244.0875 771616.2 10
245.0957 181887.5 2
247.1113 392007.1 5
248.0835 152709.4 2
248.1197 1012473.4 13
251.0624 1296288.8 17
253.0653 111117 1
253.0782 402284.8 5
254.0488 107195.8 1
254.1177 116135.4 1
255.0573 379142.4 5
256.0648 562275.6 7
257.036 384522.9 5
257.0729 410682.3 5
259.052 448005.7 6
260.0602 1474422.8 19
260.1063 95845.5 1
261.091 495836.1 6
264.1016 488153 6
264.1146 676623 9
267.0571 899874.8 12
268.0646 706914.5 9
269.0731 720463.7 9
270.0439 454730.4 6
270.0677 368295.9 4
271.052 5189918 70
271.0755 712831.7 9
271.0883 1363360.2 18
272.0598 4276672.4 57
276.1143 1321775.5 17
279.0571 1941097.4 26
280.0647 1772180 24
281.0596 525859.7 7
281.0731 209249.7 2
283.0883 5066547.3 68
285.0676 997988.1 13
287.0458 93066.5 1
288.0789 894957.3 12
289.0863 7524849 101
296.0595 1047640.9 14
296.0837 778947.2 10
297.0675 990176.1 13
298.0633 394539.9 5
299.0698 1370140.7 18
299.0835 4343773.3 58
300.079 523420.6 7
311.0832 10441124.4 141
316.0742 190064.9 2
317.0816 1615596.4 21
327.0788 148069.5 2
328.1098 73711445.6 999
338.0927 112877.2 1
356.1047 2459091.7 33
//
