ACCESSION: MSBNK-LCSB-LU098305
RECORD_TITLE: Ethiofencarb; LC-ESI-QFT; MS2; CE: 75; 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 8372
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8370
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2189163.25
MS$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$SPLASH: splash10-0udi-3900000000-2eb1bf5d5f723b6aa666
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.2
58.0287 C2H4NO+ 1 58.0287 -1.37
65.0385 C5H5+ 1 65.0386 -1.39
79.0211 C2H7OS+ 1 79.0212 -1.6
91.0542 C7H7+ 1 91.0542 0.22
92.0493 C6H6N+ 1 92.0495 -2.06
93.0573 C6H7N+ 1 93.0573 0.11
95.0493 C6H7O+ 1 95.0491 1.75
96.0556 C6H8O+ 1 96.057 -14.04
99.0664 C5H9NO+ 1 99.0679 -14.81
100.0505 C5H8O2+ 1 100.0519 -13.43
106.065 C7H8N+ 1 106.0651 -0.74
107.0492 C7H7O+ 1 107.0491 0.5
108.0806 C7H10N+ 1 108.0808 -1.92
110.0714 C7H10O+ 1 110.0726 -11.12
114.0662 C6H10O2+ 1 114.0675 -11.78
120.0017 C7H4S+ 1 120.0028 -9.44
120.0555 C8H8O+ 1 120.057 -12.34
120.0809 C8H10N+ 1 120.0808 1.4
128.0819 C7H12O2+ 1 128.0832 -9.75
134.0963 C9H12N+ 1 134.0964 -0.89
138.0124 C7H6OS+ 1 138.0134 -7.28
152.028 C8H8OS+ 1 152.029 -6.81
156.0229 C7H8O2S+ 2 156.024 -6.71
170.0389 C8H10O2S+ 1 170.0396 -3.99
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0698 3976.5 64
58.0287 5974.6 97
65.0385 2794.7 45
79.0211 5676.6 92
91.0542 10139.9 165
92.0493 2631.1 42
93.0573 6435.8 104
95.0493 2526.7 41
96.0556 10297.6 167
99.0664 7287.7 118
100.0505 61378.3 999
106.065 2811.9 45
107.0492 2147.8 34
108.0806 3082.4 50
110.0714 2051.4 33
114.0662 13216.2 215
120.0017 3172.5 51
120.0555 4859.7 79
120.0809 2326.2 37
128.0819 6048.2 98
134.0963 2119.1 34
138.0124 23320.5 379
152.028 5912.3 96
156.0229 21570.8 351
170.0389 4872.7 79
//
