ACCESSION: MSBNK-Eawag-EQ306106
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-1900000000-f1029c0829454df9f533
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.74
65.0385 C5H5+ 1 65.0386 -1.02
69.0335 C4H5O+ 1 69.0335 -0.16
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 0.62
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.43
89.0385 C7H5+ 1 89.0386 -0.41
90.0463 C7H6+ 1 90.0464 -0.68
91.0542 C7H7+ 1 91.0542 -0.4
92.062 C7H8+ 1 92.0621 -0.56
93.0699 C7H9+ 1 93.0699 -0.07
94.0412 C6H6O+ 1 94.0413 -0.81
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.43
98.9996 C5H4Cl+ 1 98.9996 -0.04
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 0.52
104.062 C8H8+ 1 104.0621 -0.4
105.0335 C7H5O+ 2 105.0335 0.37
105.0699 C8H9+ 1 105.0699 0.03
106.0652 C7H8N+ 1 106.0651 0.7
107.0491 C7H7O+ 2 107.0491 -0.11
108.0808 C7H10N+ 1 108.0808 0.13
109.0649 C7H9O+ 2 109.0648 0.63
113.0152 C6H6Cl+ 1 113.0153 -0.04
115.0542 C9H7+ 1 115.0542 -0.49
116.062 C9H8+ 1 116.0621 -0.62
117.0573 C8H7N+ 1 117.0573 -0.09
117.0698 C9H9+ 1 117.0699 -0.57
118.0412 C8H6O+ 1 118.0413 -1.32
118.065 C8H8N+ 1 118.0651 -0.64
118.0777 C9H10+ 1 118.0777 -0.1
119.0492 C8H7O+ 2 119.0491 0.24
119.073 C8H9N+ 1 119.073 -0.01
120.0444 C7H6NO+ 1 120.0444 0.41
120.0568 C8H8O+ 1 120.057 -1.05
120.0807 C8H10N+ 1 120.0808 -1.05
121.0648 C8H9O+ 2 121.0648 -0.34
122.0362 C7H6O2+ 2 122.0362 -0.42
122.06 C7H8NO+ 1 122.06 -0.66
123.0439 C7H7O2+ 1 123.0441 -1.1
125.0152 C7H6Cl+ 1 125.0153 -0.11
127.0542 C10H7+ 1 127.0542 -0.52
128.062 C10H8+ 1 128.0621 -0.56
129.0699 C10H9+ 1 129.0699 0.18
130.0415 C9H6O+ 2 130.0413 1.18
130.0651 C9H8N+ 1 130.0651 -0.12
130.0778 C10H10+ 1 130.0777 0.68
131.0492 C9H7O+ 2 131.0491 0.37
131.0731 C9H9N+ 1 131.073 1.22
132.0441 C8H6NO+ 1 132.0444 -2.27
132.0571 C9H8O+ 2 132.057 0.63
132.081 C9H10N+ 1 132.0808 1.47
133.0522 C8H7NO+ 1 133.0522 -0.19
133.0648 C9H9O+ 2 133.0648 -0.16
134.06 C8H8NO+ 1 134.06 0.07
135.044 C8H7O2+ 2 135.0441 -0.41
135.0679 C8H9NO+ 1 135.0679 -0.04
136.0519 C8H8O2+ 2 136.0519 0.07
136.0757 C8H10NO+ 1 136.0757 0.29
137.0153 C8H6Cl+ 1 137.0153 -0.03
137.0596 C8H9O2+ 2 137.0597 -0.48
138.0675 C8H10O2+ 2 138.0675 -0.59
138.9945 C7H4ClO+ 1 138.9945 0.08
139.0057 C9HNO+ 1 139.0053 3.06
140.0261 C7H7ClN+ 2 140.0262 -0.6
141.0696 C11H9+ 1 141.0699 -1.89
142.0657 C10H8N+ 1 142.0651 3.97
143.073 C10H9N+ 1 143.073 0.13
144.057 C10H8O+ 2 144.057 0.44
144.0808 C10H10N+ 1 144.0808 0.45
145.0648 C10H9O+ 2 145.0648 0.13
146.06 C9H8NO+ 1 146.06 -0.07
146.0726 C10H10O+ 2 146.0726 0.09
147.044 C9H7O2+ 2 147.0441 -0.31
147.0679 C9H9NO+ 1 147.0679 0.51
148.0519 C9H8O2+ 2 148.0519 0.4
148.0757 C9H10NO+ 1 148.0757 -0.07
149.0152 C9H6Cl+ 1 149.0153 -0.3
149.0598 C9H9O2+ 2 149.0597 0.3
150.055 C8H8NO2+ 1 150.055 0.57
150.0676 C9H10O2+ 2 150.0675 0.79
151.0755 C9H11O2+ 2 151.0754 0.89
152.0022 C8H5ClO+ 1 152.0023 -0.95
152.0262 C8H7ClN+ 2 152.0262 0.24
152.062 C12H8+ 1 152.0621 -0.27
153.0698 C12H9+ 1 153.0699 -0.7
154.0647 C11H8N+ 1 154.0651 -3.09
155.0604 C10H7N2+ 1 155.0604 0.16
157.0649 C11H9O+ 2 157.0648 0.44
158.0601 C10H8NO+ 1 158.06 0.57
159.0439 C10H7O2+ 2 159.0441 -0.67
159.0679 C10H9NO+ 1 159.0679 0.22
160.0756 C10H10NO+ 1 160.0757 -0.5
161.0598 C10H9O2+ 2 161.0597 0.65
162.0546 C9H8NO2+ 1 162.055 -2.5
163.0626 C9H9NO2+ 1 163.0628 -1.35
164.0705 C9H10NO2+ 1 164.0706 -0.58
165.07 C13H9+ 1 165.0699 0.5
166.0777 C13H10+ 1 166.0777 -0.07
167.0855 C13H11+ 1 167.0855 0.08
170.0602 C11H8NO+ 1 170.06 1
172.0756 C11H10NO+ 1 172.0757 -0.58
175.0307 C11H8Cl+ 1 175.0309 -1.05
176.0704 C10H10NO2+ 1 176.0706 -1.28
177.0701 C14H9+ 1 177.0699 0.98
177.0779 C10H11NO2+ 1 177.0784 -3.16
178.0777 C14H10+ 1 178.0777 -0.18
179.0855 C14H11+ 1 179.0855 -0.21
180.0214 C9H7ClNO+ 2 180.0211 1.73
181.0649 C13H9O+ 2 181.0648 0.43
182.0728 C13H10O+ 2 182.0726 0.9
184.0755 C12H10NO+ 1 184.0757 -1.2
189.0701 C15H9+ 1 189.0699 0.92
190.0779 C15H10+ 1 190.0777 1.25
191.0854 C15H11+ 1 191.0855 -0.66
192.0934 C15H12+ 1 192.0934 0.2
193.0883 C14H11N+ 1 193.0886 -1.4
194.0726 C14H10O+ 2 194.0726 -0.08
195.0803 C14H11O+ 2 195.0804 -0.72
196.0879 C14H12O+ 2 196.0883 -1.87
199.0308 C13H8Cl+ 1 199.0309 -0.57
201.0465 C13H10Cl+ 1 201.0466 -0.22
202.0776 C16H10+ 1 202.0777 -0.4
203.0855 C16H11+ 1 203.0855 -0.23
204.0934 C16H12+ 1 204.0934 0.43
205.0647 C15H9O+ 2 205.0648 -0.64
205.1017 C16H13+ 1 205.1012 2.36
206.0727 C15H10O+ 2 206.0726 0.31
208.0881 C15H12O+ 2 208.0883 -0.66
212.039 C14H9Cl+ 1 212.0387 1.46
213.0466 C14H10Cl+ 1 213.0466 0.35
215.0857 C17H11+ 1 215.0855 0.9
216.0936 C17H12+ 1 216.0934 1.06
217.0888 C16H11N+ 1 217.0886 0.96
217.1015 C17H13+ 1 217.1012 1.4
218.0729 C13H13ClN+ 2 218.0731 -0.93
218.0968 C16H12N+ 1 218.0964 1.72
221.0952 C16H13O+ 1 221.0961 -3.94
225.0467 C15H10Cl+ 1 225.0466 0.82
225.0911 C15H13O2+ 2 225.091 0.64
226.0542 C15H11Cl+ 1 226.0544 -0.84
228.0335 C14H9ClO+ 1 228.0336 -0.41
229.042 C14H10ClO+ 1 229.0415 2.45
231.0805 C17H11O+ 2 231.0804 0.47
234.0916 C16H12NO+ 1 234.0913 1.11
235.0993 C16H13NO+ 1 235.0992 0.44
241.0419 C15H10ClO+ 1 241.0415 1.79
255.0574 C16H12ClO+ 1 255.0571 1.02
263.0946 C17H13NO2+ 1 263.0941 2.05
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
63.0229 202704.7 2
65.0385 709681.1 8
69.0335 115273.5 1
77.0386 159655 1
78.0464 615107 7
79.0542 1283868.2 15
80.0495 150336.9 1
89.0385 8139550.3 97
90.0463 1976046 23
91.0542 13879213.7 165
92.062 347529.6 4
93.0699 1260137.7 15
94.0412 405322.2 4
94.0651 1348472 16
95.0491 2764520.5 33
98.9996 3359221.1 40
102.0464 811784.6 9
103.0542 3961633.8 47
104.0495 633344.7 7
104.062 773789.8 9
105.0335 352634.3 4
105.0699 922772.5 11
106.0652 777872.5 9
107.0491 3122830.1 37
108.0808 135142.5 1
109.0649 507135.6 6
113.0152 154228.1 1
115.0542 6251132.4 74
116.062 1905412.4 22
117.0573 1301229.4 15
117.0698 2855164.4 34
118.0412 649600.1 7
118.065 4681550.1 55
118.0777 337079.3 4
119.0492 1950844.8 23
119.073 184560.5 2
120.0444 192995.5 2
120.0568 627247.3 7
120.0807 128102.9 1
121.0648 4544287.9 54
122.0362 325838.1 3
122.06 2743107.6 32
123.0439 848512 10
125.0152 83570432.3 999
127.0542 514011.7 6
128.062 5146796.7 61
129.0699 1390505.2 16
130.0415 114075.4 1
130.0651 1195150.8 14
130.0778 99037.4 1
131.0492 4420076.2 52
131.0731 347159 4
132.0441 140267.6 1
132.0571 495933.4 5
132.081 709161 8
133.0522 1032481.6 12
133.0648 477328.5 5
134.06 2430276 29
135.044 3478645.1 41
135.0679 597039.8 7
136.0519 439471.7 5
136.0757 1971712.1 23
137.0153 118252.6 1
137.0596 946080.3 11
138.0675 95254.6 1
138.9945 549130.4 6
139.0057 350704.6 4
140.0261 1089558.3 13
141.0696 137925.3 1
142.0657 110873.8 1
143.073 456623.6 5
144.057 1139885.1 13
144.0808 510391.6 6
145.0648 2315063.6 27
146.06 2594590.4 31
146.0726 381639 4
147.044 4503442 53
147.0679 352309.3 4
148.0519 1785825.9 21
148.0757 1594837 19
149.0152 660542.9 7
149.0598 937226.5 11
150.055 1910983.4 22
150.0676 571790.5 6
151.0755 517908 6
152.0022 101699.2 1
152.0262 1990570.8 23
152.062 331183 3
153.0698 318773.6 3
154.0647 99115.4 1
155.0604 924607.5 11
157.0649 785978.4 9
158.0601 162168.3 1
159.0439 135831.3 1
159.0679 89929.1 1
160.0756 630009.5 7
161.0598 373757.3 4
162.0546 184058.9 2
163.0626 186809.7 2
164.0705 1556880.7 18
165.07 3259789.7 38
166.0777 1218723.1 14
167.0855 405288.8 4
170.0602 176326.4 2
172.0756 171979.1 2
175.0307 122309.7 1
176.0704 1287474.9 15
177.0701 434817.3 5
177.0779 154511.7 1
178.0777 2719270.1 32
179.0855 1543122.5 18
180.0214 87634.4 1
181.0649 471033.5 5
182.0728 573340.8 6
184.0755 107295.2 1
189.0701 1006930.9 12
190.0779 847410 10
191.0854 1712062.8 20
192.0934 411435.1 4
193.0883 152429.3 1
194.0726 1723329.9 20
195.0803 165584.3 1
196.0879 116959.1 1
199.0308 497071 5
201.0465 475404.5 5
202.0776 1549380.2 18
203.0855 1599602.5 19
204.0934 526237.6 6
205.0647 115707.6 1
205.1017 413361.8 4
206.0727 205585.6 2
208.0881 1117373.8 13
212.039 458045.2 5
213.0466 469260.5 5
215.0857 1571613.6 18
216.0936 120242 1
217.0888 386325.4 4
217.1015 94549.8 1
218.0729 185080.4 2
218.0968 128846.8 1
221.0952 93146.8 1
225.0467 373790.9 4
225.0911 146630.3 1
226.0542 144957.9 1
228.0335 182125.2 2
229.042 513351.1 6
231.0805 425964.8 5
234.0916 450457.1 5
235.0993 443691 5
241.0419 382083.7 4
255.0574 195427.7 2
263.0946 129135.9 1
//
