ACCESSION: MSBNK-LCSB-LU036504
RECORD_TITLE: Propoxur; 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 365
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7950
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7947
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propoxur
CH$NAME: (2-propan-2-yloxyphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₃
CH$EXACT_MASS: 209.1052
CH$SMILES: CNC(=O)OC1=CC=CC=C1OC(C)C
CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
CH$LINK: CAS 114-26-1
CH$LINK: CHEBI 34938
CH$LINK: KEGG C14334
CH$LINK: PUBCHEM CID:4944
CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4775

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 15.176 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 210.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2816387.9375
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$SPLASH: splash10-03dl-3900000000-bbe8468f2fe23ba875e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -2.08
  83.0857 C6H11+ 1 83.0855 2.17
  93.0338 C6H5O+ 1 93.0335 2.92
  98.0603 C5H8NO+ 1 98.06 2.16
  111.0441 C6H7O2+ 1 111.0441 0.48
  140.1071 C8H14NO+ 1 140.107 0.82
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.0286 1750.2 118
  83.0857 1855.2 125
  93.0338 1927.8 130
  98.0603 3255.9 220
  111.0441 14753.2 999
  140.1071 5598.3 379
//