ACCESSION: MSBNK-Eawag-EQ306155
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 456.1224
MS$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: splash10-0fk9-0900000000-9163d8a3eb4048ec9dbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0142 C3H2NO- 1 68.0142 -0.11
70.03 C3H4NO- 1 70.0298 1.89
82.0298 C4H4NO- 1 82.0298 -0.09
84.0092 C3H2NO2- 1 84.0091 0.69
93.0346 C6H5O- 1 93.0346 0.23
110.0248 C5H4NO2- 1 110.0248 0.71
111.0007 C6H4Cl- 1 111.0007 0.35
121.0295 C7H5O2- 2 121.0295 0.31
125.0162 C7H6Cl- 1 125.0164 -0.97
134.0374 C8H6O2- 2 134.0373 0.31
135.0007 C8H4Cl- 1 135.0007 -0.23
136.0528 C8H8O2- 1 136.053 -1.6
145.0292 C9H5O2- 1 145.0295 -2.3
146.0374 C9H6O2- 2 146.0373 0.63
148.0403 C8H6NO2- 1 148.0404 -0.35
149.0608 C9H9O2- 2 149.0608 -0.29
150.9956 C8H4ClO- 1 150.9956 -0.3
153.0112 C8H6ClO- 1 153.0113 -0.17
154.9906 C7H4ClO2- 1 154.9905 0.77
159.0449 C10H7O2- 2 159.0452 -1.47
160.0532 C10H8O2- 2 160.053 1.26
194.0376 C10H9ClNO- 2 194.0378 -1.11
204.022 C11H7ClNO- 2 204.0222 -0.86
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
68.0142 884.9 3
70.03 772.2 3
82.0298 4673.3 19
84.0092 1808.3 7
93.0346 44839 185
110.0248 10107.1 41
111.0007 60520.3 250
121.0295 241807.2 999
125.0162 979.1 4
134.0374 70956.8 293
135.0007 852.2 3
136.0528 875.3 3
145.0292 749 3
146.0374 1696.2 7
148.0403 957.1 3
149.0608 3043.4 12
150.9956 34463.7 142
153.0112 142807.3 589
154.9906 8008.1 33
159.0449 1291.9 5
160.0532 1025.7 4
194.0376 881.7 3
204.022 9824.1 40
//
