ACCESSION: MSBNK-Eawag-EQ306154
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 456.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 410.1165
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: splash10-0udi-0900000000-d106bc255b9f2a24748d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0143 C3H2NO- 1 68.0142 1.07
70.0299 C3H4NO- 1 70.0298 0.61
82.0299 C4H4NO- 1 82.0298 1.37
84.009 C3H2NO2- 1 84.0091 -0.97
93.0346 C6H5O- 1 93.0346 -0.09
110.0248 C5H4NO2- 1 110.0248 0.62
111.0008 C6H4Cl- 1 111.0007 0.62
121.0296 C7H5O2- 2 121.0295 0.39
122.0373 C7H6O2- 2 122.0373 -0.48
123.009 C6H3O3- 2 123.0088 1.97
125.0162 C7H6Cl- 1 125.0164 -0.89
134.0374 C8H6O2- 2 134.0373 0.39
136.0529 C8H8O2- 2 136.053 -0.28
143.0503 C10H7O- 2 143.0502 0.29
145.0294 C9H5O2- 2 145.0295 -0.78
146.0373 C9H6O2- 2 146.0373 -0.12
148.0407 C8H6NO2- 1 148.0404 2.22
149.0607 C9H9O2- 2 149.0608 -0.83
150.9956 C8H4ClO- 1 150.9956 -0.11
153.0112 C8H6ClO- 1 153.0113 -0.11
154.9906 C7H4ClO2- 1 154.9905 0.19
159.0452 C10H7O2- 2 159.0452 0.48
160.053 C10H8O2- 2 160.053 0.07
161.0488 C9H7NO2- 1 161.0482 3.87
167.0268 C9H8ClO- 1 167.0269 -0.64
168.0427 C8H8O4- 2 168.0428 -0.94
176.028 C10H7ClN- 1 176.0273 4.49
177.0114 C10H6ClO- 1 177.0113 0.59
192.022 C10H7ClNO- 2 192.0222 -1.07
194.0379 C10H9ClNO- 2 194.0378 0.59
204.0223 C11H7ClNO- 2 204.0222 0.71
217.0302 C12H8ClNO- 2 217.03 0.92
218.0381 C12H9ClNO- 2 218.0378 1.4
222.0329 C11H9ClNO2- 2 222.0327 0.86
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
68.0143 819.2 1
70.0299 1631.6 3
82.0299 3959.5 9
84.009 5730.6 13
93.0346 17622.5 40
110.0248 10514.1 24
111.0008 56444.9 129
121.0296 235648.8 540
122.0373 889.7 2
123.009 1524.8 3
125.0162 4114.6 9
134.0374 77120.1 176
136.0529 12244.2 28
143.0503 4164.4 9
145.0294 976.2 2
146.0373 4136.4 9
148.0407 773.1 1
149.0607 10645.9 24
150.9956 51269.2 117
153.0112 435621.3 999
154.9906 7250.6 16
159.0452 5206.5 11
160.053 8284 18
161.0488 739.6 1
167.0268 970.2 2
168.0427 6812.4 15
176.028 910.1 2
177.0114 928.1 2
192.022 1014 2
194.0379 7283.3 16
204.0223 17962.8 41
217.0302 5215.7 11
218.0381 905.6 2
222.0329 4159.3 9
//
