ACCESSION: MSBNK-Eawag-EQ01130102
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0149000000-6eda509650f62a49ab03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9612 H4O3PS+ 2 114.9613 -1.12
  124.9822 C3H6ClOS+ 2 124.9822 -0.63
  138.9976 C3H8O2PS+ 3 138.9977 -0.57
  177.0212 C8H6N2OP+ 4 177.0212 -0.09
  195.032 C9H8ClN2O+ 3 195.032 -0.04
  211.009 C9H8ClN2S+ 3 211.0091 -0.38
  256.9879 C9H7ClN2O3P+ 2 256.9877 0.59
  272.9647 C13H4ClNO2S+ 3 272.9646 0.32
  290.9755 C9H9ClN2O3PS+ 2 290.9755 0.09
  319.0069 C11H13ClN2O3PS+ 1 319.0068 0.55
  333.0225 C12H15ClN2O3PS+ 1 333.0224 0.4
  361.0539 C14H19ClN2O3PS+ 1 361.0537 0.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  114.9612 1519420.5 27
  124.9822 784443.6 14
  138.9976 3228405.5 58
  177.0212 641639.2 11
  195.032 9590087 172
  211.009 3515762.8 63
  256.9879 19996046 360
  272.9647 3942338.8 70
  290.9755 11263452 202
  319.0069 11623760 209
  333.0225 19330106 348
  361.0539 55482696 999
//