ACCESSION: MSBNK-LCSB-LU122501
RECORD_TITLE: Tebupirimfos; 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 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 10257
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10256
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 21271480.9375
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$SPLASH: splash10-00or-0095000000-19fc62036afb975cfa2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.1019 C8H13N2O+ 2 153.1022 -2.27
  249.0455 C12H11NO3S+ 3 249.0454 0.38
  263.0615 C9H16N2O3PS+ 3 263.0614 0.5
  277.0769 C10H18N2O3PS+ 2 277.077 -0.61
  291.0933 C11H20N2O3PS+ 1 291.0927 2.24
  319.1238 C13H24N2O3PS+ 1 319.124 -0.61
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  153.1019 149653 14
  249.0455 123975 11
  263.0615 11738.5 1
  277.0769 10426196 999
  291.0933 12009.2 1
  319.1238 7015881 672
//