ACCESSION: MSBNK-LCSB-LU068501
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 685
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9911
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9909
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyrazophos
CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀N₃O₅PS
CH$EXACT_MASS: 373.0861
CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS 13457-18-6
CH$LINK: CHEBI 81942
CH$LINK: KEGG C18761
CH$LINK: PUBCHEM CID:26033
CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24247

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12857821.375
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 2.99.2

PK$SPLASH: splash10-00di-0009000000-5b240be7d97acceb8237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0159 C4H11O3PS+ 5 170.0161 -1.48
  211.0533 C9H11N2O2S+ 9 211.0536 -1.47
  222.0872 C10H12N3O3+ 3 222.0873 -0.58
  236.0491 C10H10N3O2S+ 7 236.0488 1.12
  238.0644 C10H12N3O2S+ 8 238.0645 -0.32
  318.0307 C10H13N3O5PS+ 3 318.0308 -0.31
  328.0514 C12H15N3O4PS+ 2 328.0515 -0.39
  346.062 C12H17N3O5PS+ 1 346.0621 -0.22
  374.0933 C14H21N3O5PS+ 1 374.0934 -0.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  170.0159 13076 1
  211.0533 16257.4 1
  222.0872 653374.2 61
  236.0491 15890.5 1
  238.0644 159056.1 14
  318.0307 75093.5 7
  328.0514 20244.5 1
  346.062 764561.8 72
  374.0933 10600715 999
//