ACCESSION: MSBNK-LCSB-LU098304
RECORD_TITLE: Ethiofencarb; 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 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 8391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8387
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.974 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 2198762.3125
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$SPLASH: splash10-0f79-5900000000-6401a59be8778fa8aa02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.81
  86.0349 C4H6O2+ 1 86.0362 -14.98
  91.0541 C7H7+ 1 91.0542 -1.04
  92.0496 C6H6N+ 1 92.0495 1.76
  93.0573 C6H7N+ 1 93.0573 0.11
  96.0556 C6H8O+ 1 96.057 -13.96
  99.0665 C5H9NO+ 1 99.0679 -13.73
  100.0506 C5H8O2+ 1 100.0519 -12.97
  106.0652 C7H8N+ 1 106.0651 0.77
  107.0494 C7H7O+ 1 107.0491 2.42
  108.081 C7H10N+ 1 108.0808 1.68
  110.0713 C7H10O+ 1 110.0726 -11.74
  114.0663 C6H10O2+ 1 114.0675 -10.84
  120.0021 C7H4S+ 1 120.0028 -6.39
  120.0809 C8H10N+ 1 120.0808 0.77
  128.0817 C7H12O2+ 1 128.0832 -11.18
  138.0124 C7H6OS+ 1 138.0134 -7.17
  152.0282 C8H8OS+ 1 152.029 -5.7
  156.023 C7H8O2S+ 1 156.024 -5.93
  166.0078 C8H6O2S+ 1 166.0083 -3.14
  170.0389 C8H10O2S+ 1 170.0396 -3.9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.07 4106.1 70
  86.0349 57912.9 999
  91.0541 4966.3 85
  92.0496 1655.3 28
  93.0573 2416.7 41
  96.0556 12451.7 214
  99.0665 6496 112
  100.0506 44904.9 774
  106.0652 3241.8 55
  107.0494 2185.2 37
  108.081 2964.8 51
  110.0713 5237.2 90
  114.0663 15206.8 262
  120.0021 2591.4 44
  120.0809 3252.4 56
  128.0817 6425.6 110
  138.0124 30560.1 527
  152.0282 7382.6 127
  156.023 26384 455
  166.0078 6504.6 112
  170.0389 4918.4 84
//