ACCESSION: MSBNK-Eawag-EQ306153
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-c634c5cb20d1b2e0e7f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0298 C3H4NO- 1 70.0298 -0.39
  82.0298 C4H4NO- 1 82.0298 -0.09
  84.009 C3H2NO2- 1 84.0091 -0.74
  84.0455 C4H6NO- 1 84.0455 0.03
  93.0347 C6H5O- 2 93.0346 0.88
  110.0248 C5H4NO2- 1 110.0248 0.8
  111.0007 C6H4Cl- 1 111.0007 0.08
  121.0296 C7H5O2- 2 121.0295 0.39
  122.0375 C7H6O2- 2 122.0373 1.49
  123.0089 C6H3O3- 2 123.0088 1.24
  125.0163 C7H6Cl- 1 125.0164 -0.33
  134.0374 C8H6O2- 2 134.0373 0.31
  136.053 C8H8O2- 2 136.053 -0.13
  138.0323 C7H6O3- 2 138.0322 0.56
  143.0503 C10H7O- 2 143.0502 0.57
  145.0295 C9H5O2- 2 145.0295 -0.09
  146.0373 C9H6O2- 2 146.0373 -0.53
  147.045 C9H7O2- 2 147.0452 -0.77
  149.0607 C9H9O2- 2 149.0608 -0.69
  150.9956 C8H4ClO- 1 150.9956 -0.11
  153.0112 C8H6ClO- 1 153.0113 -0.17
  154.0066 C7H5ClNO- 2 154.0065 0.55
  154.9907 C7H4ClO2- 1 154.9905 0.9
  159.0451 C10H7O2- 2 159.0452 -0.46
  160.053 C10H8O2- 2 160.053 -0.11
  161.0478 C9H7NO2- 1 161.0482 -2.47
  167.0271 C9H8ClO- 1 167.0269 1.1
  168.0427 C8H8O4- 2 168.0428 -0.7
  175.0759 C11H11O2- 1 175.0765 -3.39
  176.0269 C10H7ClN- 2 176.0273 -2.16
  177.0114 C10H6ClO- 1 177.0113 0.81
  179.0269 C10H8ClO- 1 179.0269 0.13
  192.0223 C10H7ClNO- 2 192.0222 0.81
  194.0377 C10H9ClNO- 2 194.0378 -0.54
  204.022 C11H7ClNO- 2 204.0222 -0.66
  217.0299 C12H8ClNO- 2 217.03 -0.37
  221.0247 C11H8ClNO2- 2 221.0249 -0.88
  222.0327 C11H9ClNO2- 2 222.0327 -0.22
  242.0377 C14H9ClNO- 2 242.0378 -0.64
  259.0167 C14H8ClO3- 1 259.0167 -0.14
  338.0597 C19H13ClNO3- 2 338.0589 2.18
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  70.0298 1655.7 2
  82.0298 3310.8 4
  84.009 10678.2 14
  84.0455 4875.5 6
  93.0347 6864.6 9
  110.0248 11551.5 15
  111.0007 38148.1 50
  121.0296 162202.3 215
  122.0375 823.9 1
  123.0089 5262.9 6
  125.0163 8611.8 11
  134.0374 65520.9 86
  136.053 36923 49
  138.0323 1601.6 2
  143.0503 6008.6 7
  145.0295 1508 2
  146.0373 7646.1 10
  147.045 847.3 1
  149.0607 34052.5 45
  150.9956 62697.1 83
  153.0112 752399.1 999
  154.0066 4865.5 6
  154.9907 5093.3 6
  159.0451 7564.6 10
  160.053 18258.8 24
  161.0478 956.9 1
  167.0271 1466.9 1
  168.0427 19440.6 25
  175.0759 927 1
  176.0269 3098.5 4
  177.0114 1130.2 1
  179.0269 1597.2 2
  192.0223 1850 2
  194.0377 20237.7 26
  204.022 23628.4 31
  217.0299 14593 19
  221.0247 1068.1 1
  222.0327 18763.7 24
  242.0377 1386.1 1
  259.0167 1738.3 2
  338.0597 1575.3 2
//