ACCESSION: MSBNK-LCSB-LU122504
RECORD_TITLE: Tebupirimfos; LC-ESI-QFT; MS2; CE: 60; 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 10232
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10230
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 24944690.25
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$SPLASH: splash10-0udi-0910000000-44e27ab286c0672c5e38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 2 57.0699 -0.41
  69.0446 C3H5N2+ 1 69.0447 -1.21
  70.0287 C3H4NO+ 1 70.0287 -0.18
  84.0808 C5H10N+ 2 84.0808 -0.19
  97.0396 C4H5N2O+ 1 97.0396 -0.09
  108.0807 C7H10N+ 3 108.0808 -1.01
  110.0474 C5H6N2O+ 1 110.0475 -0.46
  110.06 C6H8NO+ 2 110.06 -0.48
  112.0758 C6H10NO+ 2 112.0757 1.31
  114.9613 H4O3PS+ 1 114.9613 0.1
  123.0548 C6H7N2O+ 1 123.0553 -3.77
  126.0913 C7H12NO+ 2 126.0913 -0.48
  137.0709 C7H9N2O+ 2 137.0709 0.03
  138.0788 C7H10N2O+ 2 138.0788 -0.06
  149.9777 C3H5NO2PS+ 2 149.9773 2.89
  152.0944 C8H12N2O+ 2 152.0944 -0.4
  153.1022 C8H13N2O+ 2 153.1022 -0.47
  154.0553 C7H10N2S+ 5 154.0559 -3.78
  158.995 C8HNO3+ 2 158.9951 -0.36
  165.9718 C7H2O3S+ 2 165.9719 -0.51
  168.0715 C8H12N2S+ 4 168.0716 -0.23
  169.0793 C8H13N2S+ 4 169.0794 -0.39
  174.9725 C4H4N2O2PS+ 3 174.9726 -0.6
  199.063 C8H12N2O2P+ 2 199.0631 -0.41
  215.0037 C11H5NO2S+ 3 215.0036 0.69
  231.0351 C8H12N2O2PS+ 3 231.0352 -0.23
  249.0456 C8H14N2O3PS+ 3 249.0457 -0.38
  263.0613 C9H16N2O3PS+ 3 263.0614 -0.31
  277.0772 C10H18N2O3PS+ 2 277.077 0.61
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0699 643401 49
  69.0446 33341.6 2
  70.0287 13149.6 1
  84.0808 45454.8 3
  97.0396 289796.7 22
  108.0807 20837.7 1
  110.0474 14162.3 1
  110.06 14795.2 1
  112.0758 31353.6 2
  114.9613 19661.1 1
  123.0548 25884.3 2
  126.0913 48275.7 3
  137.0709 193180.3 14
  138.0788 677579.9 52
  149.9777 23190.7 1
  152.0944 13339.4 1
  153.1022 12924975 999
  154.0553 29645.7 2
  158.995 37998.7 2
  165.9718 12954.2 1
  168.0715 82745.6 6
  169.0793 398365.3 30
  174.9725 72723.2 5
  199.063 210107 16
  215.0037 15297.5 1
  231.0351 2057924.9 159
  249.0456 478815.3 37
  263.0613 373479.4 28
  277.0772 16802.8 1
//