ACCESSION: MSBNK-Eawag-EQ01130108
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004r-9600000000-77d23ce78038db0a740c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.63
  53.0021 C3HO+ 1 53.0022 -0.8
  53.0386 C4H5+ 2 53.0386 1.34
  58.0287 C2H4NO+ 1 58.0287 -0.22
  62.9454 PS+ 1 62.9453 1.76
  63.023 C5H3+ 2 63.0229 1.91
  64.9787 H2O2P+ 2 64.9787 0.21
  74.0151 C6H2+ 2 74.0151 -0.09
  75.0229 C6H3+ 2 75.0229 0.06
  77.0386 C6H5+ 2 77.0386 -0.24
  78.9402 OPS+ 2 78.9402 -0.16
  84.984 C4H2Cl+ 3 84.984 0.05
  86.9997 C4H4Cl+ 3 86.9996 0.81
  88.0309 C3H7NP+ 2 88.0311 -1.66
  89.0387 C7H5+ 2 89.0386 0.94
  96.9508 H2O2PS+ 2 96.9508 0.38
  104.0495 C7H6N+ 2 104.0495 -0.09
  105.0449 C6H5N2+ 1 105.0447 1.43
  105.0573 C7H7N+ 2 105.0573 0.38
  110.9997 C6H4Cl+ 3 110.9996 0.46
  112.0077 C2H8ClNP+ 3 112.0077 -0.72
  114.9611 H4O3PS+ 2 114.9613 -1.91
  115.0417 C8H5N+ 2 115.0417 0.67
  123.0002 C3H7ClNP+ 2 122.9999 2.44
  129.0103 C2H9ClNOP+ 3 129.0105 -1.11
  131.0604 C8H7N2+ 3 131.0604 0.28
  139.0058 C6H4ClN2+ 4 139.0058 0.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.023 2035638 98
  53.0021 1053781.9 50
  53.0386 303599.4 14
  58.0287 418242.6 20
  62.9454 252189.8 12
  63.023 248850.5 12
  64.9787 5726457 277
  74.0151 1276560 61
  75.0229 20643316 999
  77.0386 1566759.4 75
  78.9402 2980836 144
  84.984 1139927.2 55
  86.9997 1241173.9 60
  88.0309 368377.3 17
  89.0387 466962.3 22
  96.9508 3306265.8 160
  104.0495 2319022.5 112
  105.0449 433197.9 20
  105.0573 801002.1 38
  110.9997 7038805.5 340
  112.0077 1352412.6 65
  114.9611 976372.7 47
  115.0417 559587.3 27
  123.0002 534508.1 25
  129.0103 2788009.5 134
  131.0604 355438.9 17
  139.0058 14959652 723
//