ACCESSION: MSBNK-UFZ-WANA015303B085PH
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 373.08612837
CH$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$LINK: CHEMSPIDER 24247
CH$LINK: COMPTOX DTXSID7042352

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.746 min

MS$FOCUSED_ION: BASE_PEAK 374.0946
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22191504
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 3.11.2

PK$SPLASH: splash10-00di-0019000000-3a227c496e4c55adba8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0165 C4H11O3PS+ 1 170.0161 2.57
  194.0558 C8H8N3O3+ 1 194.056 -1.03
  205.0843 C10H11N3O2+ 2 205.0846 -1.22
  222.0873 C10H12N3O3+ 1 222.0873 0.06
  223.0905 C7H18N3OPS+ 2 223.0903 0.91
  236.0485 C10H10N3O2S+ 1 236.0488 -1.46
  238.0644 C10H12N3O2S+ 2 238.0645 -0.42
  318.0312 C10H13N3O5PS+ 2 318.0308 1.26
  346.0621 C12H17N3O5PS+ 1 346.0621 -0.12
  374.0932 C14H21N3O5PS+ 1 374.0934 -0.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  170.0165 2497.7 1
  194.0558 3742.2 2
  205.0843 5539.5 4
  222.0873 236616.4 176
  223.0905 12019.2 8
  236.0485 6489.5 4
  238.0644 47376.4 35
  318.0312 6370.4 4
  346.0621 104316.6 77
  374.0932 1340553 999
//