ACCESSION: MSBNK-UFZ-WANA015305070APH
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0093000000-c77207d77854a74b9652
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.9536 H3O3PS+ 1 113.9535 1.09
  170.0162 C4H11O3PS+ 2 170.0161 0.41
  176.0457 C8H6N3O2+ 2 176.0455 1.27
  183.0229 C3H10N3O2PS+ 3 183.0226 1.47
  192.0227 C8H6N3OS+ 1 192.0226 0.59
  194.0562 C8H8N3O3+ 1 194.056 0.85
  205.0848 C10H11N3O2+ 3 205.0846 0.86
  210.0332 C8H8N3O2S+ 2 210.0332 -0.03
  211.0537 C5H14N3O2PS+ 3 211.0539 -0.71
  222.0874 C10H12N3O3+ 1 222.0873 0.54
  223.0906 C7H18N3OPS+ 3 223.0903 1.45
  236.049 C10H10N3O2S+ 3 236.0488 0.8
  238.0646 C10H12N3O2S+ 2 238.0645 0.35
  239.0683 C13H9N3O2+ 1 239.0689 -2.46
  266.0962 C12H16N3O2S+ 3 266.0958 1.45
  271.989 C8H7N3O4PS+ 3 271.9889 0.36
  300.0206 C10H11N3O4PS+ 3 300.0202 1.1
  318.0309 C10H13N3O5PS+ 2 318.0308 0.4
  328.0521 C12H15N3O4PS+ 2 328.0515 1.83
  346.0622 C12H17N3O5PS+ 1 346.0621 0.23
  374.0934 C14H21N3O5PS+ 1 374.0934 -0.02
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  113.9536 13020.4 15
  170.0162 24188.7 28
  176.0457 3331.6 3
  183.0229 1986.7 2
  192.0227 4376.8 5
  194.0562 36346.4 42
  205.0848 35525.3 41
  210.0332 19937.8 23
  211.0537 33184.6 38
  222.0874 858337.9 999
  223.0906 30715.7 35
  236.049 48567 56
  238.0646 228447.5 265
  239.0683 7954.7 9
  266.0962 7543.9 8
  271.989 1655.6 1
  300.0206 16594.2 19
  318.0309 26409.1 30
  328.0521 10884.4 12
  346.0622 116634 135
  374.0934 266811.3 310
//