ACCESSION: MSBNK-LCSB-LU122503
RECORD_TITLE: Tebupirimfos; LC-ESI-QFT; MS2; CE: 45; 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 1225
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10252
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10250
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebupirimfos
CH$NAME: (2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₃N₂O₃PS
CH$EXACT_MASS: 318.1167
CH$SMILES: CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
CH$LINK: CAS 96182-53-5
CH$LINK: CHEBI 38951
CH$LINK: KEGG C18692
CH$LINK: PUBCHEM CID:93516
CH$LINK: INCHIKEY AWYOMXWDGWUJHS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84419

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 19.637 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 319.124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27415860.25
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$SPLASH: splash10-0udi-0950000000-a75a78e5a76ca671fb49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 2 57.0699 1.93
  97.0397 C4H5N2O+ 1 97.0396 0.31
  137.0711 C7H9N2O+ 2 137.0709 1.14
  138.0788 C7H10N2O+ 2 138.0788 0.16
  153.1022 C8H13N2O+ 2 153.1022 -0.47
  169.0793 C8H13N2S+ 4 169.0794 -0.39
  199.0631 C8H12N2O2P+ 2 199.0631 0.28
  231.0351 C8H12N2O2PS+ 3 231.0352 -0.1
  249.0457 C8H14N2O3PS+ 3 249.0457 -0.26
  263.0613 C9H16N2O3PS+ 3 263.0614 -0.2
  277.077 C10H18N2O3PS+ 2 277.077 -0.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.07 76772.5 6
  97.0397 26870.1 2
  137.0711 21185.3 1
  138.0788 59888.3 4
  153.1022 12429729 999
  169.0793 405245.2 32
  199.0631 21729.5 1
  231.0351 3116145.5 250
  249.0457 3161186.5 254
  263.0613 576426.9 46
  277.077 876194.3 70
//