ACCESSION: MSBNK-Eawag-EQ01130105
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11301

CH$NAME: Pyraclofos
CH$NAME: 1-(4-chlorophenyl)-4-[ethoxy(propylsulfanyl)phosphoryl]oxypyrazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈ClN₂O₃PS
CH$EXACT_MASS: 360.0464
CH$SMILES: CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
CH$LINK: CAS 95465-99-9
CH$LINK: CHEBI 38876
CH$LINK: KEGG C18406
CH$LINK: PUBCHEM CID:93460
CH$LINK: INCHIKEY QHGVXILFMXYDRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84364

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-389
AC$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 11.576 min

MS$FOCUSED_ION: BASE_PEAK 361.0538
MS$FOCUSED_ION: PRECURSOR_M/Z 361.0537
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-000l-2900000000-9d4428e8663594a9c3a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -1.79
  64.9787 H2O2P+ 2 64.9787 -0.26
  74.0058 C2H4NS+ 1 74.0059 -0.87
  80.956 H2OPS+ 2 80.9558 1.54
  82.9893 H4O3P+ 2 82.9893 0.51
  86.9997 C4H4Cl+ 3 86.9996 1.24
  96.9508 H2O2PS+ 2 96.9508 -0.1
  105.0568 C7H7N+ 1 105.0573 -4.41
  110.9666 C2H4ClOS+ 2 110.9666 0.47
  114.9614 H4O3PS+ 2 114.9613 0.28
  132.0683 C8H8N2+ 3 132.0682 0.63
  138.0105 C7H5ClN+ 4 138.0105 -0.13
  139.0064 C6H4ClN2+ 2 139.0058 4.82
  140.0262 C7H7ClN+ 5 140.0262 0.08
  142.0528 C9H6N2+ 2 142.0525 1.43
  149.0295 C8H7NS+ 2 149.0294 1.06
  150.0103 C7H5NOP+ 4 150.0103 -0.27
  166.0054 C8H5ClNO+ 4 166.0054 0.08
  176.0405 C9H8N2S+ 2 176.0403 1.27
  177.0213 C8H6N2OP+ 4 177.0212 0.42
  178.0295 C9H7ClN2+ 4 178.0292 1.42
  201.9822 C7H6ClNO2P+ 4 201.9819 1.26
  238.9772 C9H5ClN2O2P+ 3 238.9772 0.07
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0286 1127298.8 33
  64.9787 3680671 110
  74.0058 639298 19
  80.956 276686.8 8
  82.9893 847304 25
  86.9997 312520.8 9
  96.9508 13336455 399
  105.0568 221457.4 6
  110.9666 588601.7 17
  114.9614 4693845 140
  132.0683 586153.6 17
  138.0105 33319086 999
  139.0064 4110800.8 123
  140.0262 23456014 703
  142.0528 2234688.8 67
  149.0295 1249559 37
  150.0103 3757834 112
  166.0054 6156233.5 184
  176.0405 1601332.2 48
  177.0213 795169.9 23
  178.0295 662610.1 19
  201.9822 220316.3 6
  238.9772 683197.4 20
//