ACCESSION: MSBNK-Eawag-EQ306101
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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-0009000000-58604d79e18e1c09b0f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0147 C7H6Cl+ 1 125.0153 -4.83
163.0305 C10H8Cl+ 1 163.0309 -2.54
187.0754 C12H11O2+ 2 187.0754 0.13
189.0909 C12H13O2+ 2 189.091 -0.4
194.0815 C10H12NO3+ 1 194.0812 1.55
203.0939 C12H13NO2+ 1 203.0941 -1.13
204.1019 C12H14NO2+ 1 204.1019 0.07
216.1018 C13H14NO2+ 1 216.1019 -0.63
271.0521 C16H12ClO2+ 1 271.052 0.13
283.0885 C18H16ClO+ 1 283.0884 0.18
289.0871 C16H16ClNO2+ 2 289.0864 2.36
297.068 C18H14ClO2+ 1 297.0677 1.1
299.0848 C18H16ClO2+ 1 299.0833 4.77
311.0833 C19H16ClO2+ 1 311.0833 0.02
317.0819 C17H16ClNO3+ 2 317.0813 1.7
327.0776 C19H16ClO3+ 1 327.0782 -1.98
328.1098 C19H19ClNO2+ 2 328.1099 -0.41
338.0957 C20H17ClNO2+ 1 338.0942 4.22
356.1046 C20H19ClNO3+ 2 356.1048 -0.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
125.0147 3711444.3 15
163.0305 698528.1 2
187.0754 391575.9 1
189.0909 1487255.7 6
194.0815 535377.9 2
203.0939 639485.5 2
204.1019 13899383.4 57
216.1018 2075277.1 8
271.0521 409000.8 1
283.0885 419951 1
289.0871 819847.3 3
297.068 264592 1
299.0848 710185.1 2
311.0833 3473755 14
317.0819 930305.4 3
327.0776 807370.9 3
328.1098 240807369.9 999
338.0957 709271.7 2
356.1046 60296560.6 250
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