ACCESSION: MSBNK-Eawag-EQ01130103
RECORD_TITLE: Pyraclofos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0btd-1970000000-b0c28b16553720bec1c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 2 96.9508 -0.02
  114.9611 H4O3PS+ 2 114.9613 -1.58
  120.9875 C4H6ClS+ 3 120.9873 1.5
  124.9826 C3H6ClOS+ 2 124.9822 2.67
  138.0104 C7H5ClN+ 4 138.0105 -0.46
  138.9976 C3H8O2PS+ 3 138.9977 -0.57
  140.0261 C7H7ClN+ 4 140.0262 -0.36
  142.0525 C9H6N2+ 3 142.0525 -0.07
  166.0054 C8H5ClNO+ 4 166.0054 -0.1
  176.0405 C9H8N2S+ 2 176.0403 1.1
  177.0216 C9H6ClN2+ 4 177.0214 1.15
  193.0163 C9H6ClN2O+ 3 193.0163 0.08
  195.0319 C9H8ClN2O+ 3 195.032 -0.2
  208.9927 C12H3NOS+ 4 208.993 -1.36
  211.0093 C9H8ClN2S+ 3 211.0091 0.78
  228.9928 C8H7ClN2O2P+ 3 228.9928 0.11
  238.9773 C9H5ClN2O2P+ 3 238.9772 0.39
  256.9878 C9H7ClN2O3P+ 2 256.9877 0.11
  290.9754 C9H9ClN2O3PS+ 2 290.9755 -0.12
  319.0064 C11H13ClN2O3PS+ 1 319.0068 -1.08
  333.0236 C12H15ClN2O3PS+ 1 333.0224 3.51
  361.0522 C14H19ClN2O3PS+ 1 361.0537 -4.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  96.9508 6287011 275
  114.9611 3488614.2 152
  120.9875 717177.9 31
  124.9826 1585148.9 69
  138.0104 4699394.5 205
  138.9976 5411819 237
  140.0261 9615113 421
  142.0525 912221.5 39
  166.0054 2288816 100
  176.0405 675500.8 29
  177.0216 1459074.6 63
  193.0163 343133.4 15
  195.0319 16100670 705
  208.9927 381143.6 16
  211.0093 8953268 392
  228.9928 697315.9 30
  238.9773 1521337.4 66
  256.9878 22800776 999
  290.9754 7119976 311
  319.0064 1441422.9 63
  333.0236 1496554.4 65
  361.0522 947266.7 41
//