ACCESSION: MSBNK-LCSB-LU098303
RECORD_TITLE: Ethiofencarb; LC-ESI-QFT; MS2; CE: 45; 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 8398
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8394
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2268802.25
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$SPLASH: splash10-0fri-2900000000-79234c9e895f1d281bbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.73
  86.035 C4H6O2+ 1 86.0362 -14.27
  91.0544 C7H7+ 1 91.0542 1.56
  96.0557 C6H8O+ 1 96.057 -13.57
  100.0506 C5H8O2+ 1 100.0519 -12.59
  106.0652 C7H8N+ 1 106.0651 0.62
  107.0492 C7H7O+ 1 107.0491 0.14
  110.0712 C7H10O+ 1 110.0726 -12.78
  114.0662 C6H10O2+ 1 114.0675 -11.31
  120.0022 C7H4S+ 1 120.0028 -4.92
  120.0809 C8H10N+ 1 120.0808 0.77
  128.0821 C7H12O2+ 1 128.0832 -8.8
  138.0124 C7H6OS+ 1 138.0134 -7.5
  147.9966 C8H4OS+ 1 147.9977 -7.47
  152.0284 C8H8OS+ 1 152.029 -3.89
  156.0233 C7H8O2S+ 1 156.024 -4.36
  166.0074 C8H6O2S+ 2 166.0083 -5.44
  180.0236 C9H8O2S+ 1 180.024 -2.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0698 2143.8 93
  86.035 12451.3 545
  91.0544 3146.9 137
  96.0557 7280.7 318
  100.0506 19126 837
  106.0652 2530.9 110
  107.0492 1964.7 86
  110.0712 2588.4 113
  114.0662 8083.2 354
  120.0022 2419.7 106
  120.0809 3526.5 154
  128.0821 2796.6 122
  138.0124 18805.4 823
  147.9966 2064.3 90
  152.0284 3866.3 169
  156.0233 9934.1 435
  166.0074 22802.5 999
  180.0236 5994.8 262
//