ACCESSION: MSBNK-Eawag-EQ306152
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 456.1224
MS$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$SPLASH: splash10-0udi-0910000000-f8d58952d4453d9ddd3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0299 C4H4NO- 1 82.0298 0.64
  84.0092 C3H2NO2- 1 84.0091 0.69
  84.0456 C4H6NO- 1 84.0455 1.22
  93.0345 C6H5O- 1 93.0346 -0.63
  110.0247 C5H4NO2- 1 110.0248 -0.29
  111.0007 C6H4Cl- 1 111.0007 -0.28
  121.0296 C7H5O2- 2 121.0295 0.39
  123.0089 C6H3O3- 2 123.0088 0.83
  125.0164 C7H6Cl- 1 125.0164 -0.01
  134.0373 C8H6O2- 2 134.0373 0.01
  136.0529 C8H8O2- 2 136.053 -0.43
  138.0322 C7H6O3- 2 138.0322 -0.24
  143.0502 C10H7O- 2 143.0502 -0.13
  146.0375 C9H6O2- 2 146.0373 1.18
  149.0607 C9H9O2- 2 149.0608 -0.42
  150.9956 C8H4ClO- 1 150.9956 0.03
  153.0112 C8H6ClO- 1 153.0113 -0.17
  154.0065 C7H5ClNO- 2 154.0065 -0.42
  154.9906 C7H4ClO2- 1 154.9905 0.51
  159.0451 C10H7O2- 2 159.0452 -0.08
  160.053 C10H8O2- 2 160.053 -0.05
  161.0607 C10H9O2- 2 161.0608 -0.58
  168.0428 C8H8O4- 2 168.0428 0.02
  175.0763 C11H11O2- 2 175.0765 -0.99
  176.0271 C10H7ClN- 2 176.0273 -0.91
  177.0116 C10H6ClO- 1 177.0113 2.06
  178.0431 C10H9ClN- 2 178.0429 1.12
  179.0269 C10H8ClO- 1 179.0269 -0.26
  181.0062 C9H6ClO2- 1 181.0062 0
  192.0224 C10H7ClNO- 2 192.0222 1.07
  194.0377 C10H9ClNO- 2 194.0378 -0.34
  197.0014 C9H6ClO3- 1 197.0011 1.75
  204.0222 C11H7ClNO- 2 204.0222 0.07
  206.0378 C11H9ClNO- 2 206.0378 0.02
  218.0376 C12H9ClNO- 2 218.0378 -0.99
  221.025 C11H8ClNO2- 2 221.0249 0.34
  222.0327 C11H9ClNO2- 2 222.0327 -0.04
  234.0328 C12H9ClNO2- 2 234.0327 0.26
  235.0406 C12H10ClNO2- 2 235.0406 0.11
  237.0195 C14H5O4- 2 237.0193 0.79
  250.028 C12H9ClNO3- 2 250.0276 1.46
  267.0305 C12H10ClNO4- 1 267.0304 0.36
  338.0595 C19H13ClNO3- 2 338.0589 1.55
  382.1218 C22H21ClNO3- 1 382.1215 0.56
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  82.0299 5167.8 4
  84.0092 11454.4 10
  84.0456 3150.1 2
  93.0345 1315.8 1
  110.0247 10650 9
  111.0007 14463.5 13
  121.0296 63738 58
  123.0089 20238.6 18
  125.0164 14864.5 13
  134.0373 15961.2 14
  136.0529 118911.5 109
  138.0322 11637.2 10
  143.0502 16248.8 14
  146.0375 6984.6 6
  149.0607 55458.2 50
  150.9956 62810.5 57
  153.0112 1087353.7 999
  154.0065 3389.2 3
  154.9906 1226.9 1
  159.0451 3872.4 3
  160.053 33805.2 31
  161.0607 1314.3 1
  168.0428 89872 82
  175.0763 10440.1 9
  176.0271 6317.4 5
  177.0116 1117.9 1
  178.0431 1719.5 1
  179.0269 5490.8 5
  181.0062 1396.2 1
  192.0224 3547.8 3
  194.0377 53857.7 49
  197.0014 9248.6 8
  204.0222 19226.3 17
  206.0378 4307.6 3
  218.0376 1507.6 1
  221.025 6101.6 5
  222.0327 121678.3 111
  234.0328 1574 1
  235.0406 11267 10
  237.0195 1417.9 1
  250.028 8419.8 7
  267.0305 31200.2 28
  338.0595 4084.6 3
  382.1218 1523.5 1
//