ACCESSION: MSBNK-LCSB-LU098302
RECORD_TITLE: Ethiofencarb; LC-ESI-QFT; MS2; CE: 30; 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 983
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8426
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8421
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethiofencarb
CH$NAME: [2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823
CH$SMILES: CCSCC1=C(OC(=O)NC)C=CC=C1
CH$IUPAC: InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
CH$LINK: CAS 29973-13-5
CH$LINK: CHEBI 38483
CH$LINK: KEGG C18649
CH$LINK: PUBCHEM CID:34766
CH$LINK: INCHIKEY HEZNVIYQEUHLNI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31991

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.974 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3019196.875
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$SPLASH: splash10-014i-0900000000-88bea6aea0d489c3f2c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0506 C5H8O2+ 1 100.0519 -12.51
  107.0489 C7H7O+ 1 107.0491 -1.93
  120.0806 C8H10N+ 1 120.0808 -1.2
  138.0123 C7H6OS+ 1 138.0134 -7.72
  147.9969 C8H4OS+ 1 147.9977 -5.41
  156.023 C7H8O2S+ 1 156.024 -6.12
  166.0075 C8H6O2S+ 1 166.0083 -4.89
  180.0231 C9H8O2S+ 1 180.024 -4.47
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  100.0506 2225.5 42
  107.0489 3397.9 64
  120.0806 3058.9 57
  138.0123 3568.8 67
  147.9969 3255.5 61
  156.023 3502.4 66
  166.0075 52812.9 999
  180.0231 11295.2 213
//