ACCESSION: MSBNK-LCSB-LU091606
RECORD_TITLE: Methiuron; LC-ESI-QFT; MS2; CE: 90; 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 916
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 7476
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7474
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methiuron
CH$NAME: N,N-dimethyl-N'-(3-methylphenyl)carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14N2S
CH$EXACT_MASS: 194.0878
CH$SMILES: CN(C)C(=S)NC1=CC(C)=CC=C1
CH$IUPAC: InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)
CH$LINK: CAS
21540-35-2
CH$LINK: CHEBI
82209
CH$LINK: CHEMSPIDER
2298801
CH$LINK: INCHIKEY
MMCJEAKINANSOL-UHFFFAOYSA-N
CH$LINK: KEGG
C19086
CH$LINK: PUBCHEM
CID:3034319
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 14.286 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 195.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10499381.8125
MS$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$SPLASH: splash10-000i-9000000000-62a751aa9cbdb01a9136
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.03
61.0106 C2H5S+ 1 61.0106 -0.68
63.023 C5H3+ 1 63.0229 1.09
63.0262 C2H7S+ 1 63.0263 -0.77
65.0385 C5H5+ 1 65.0386 -0.68
67.0542 C5H7+ 1 67.0542 -0.79
71.0603 C3H7N2+ 1 71.0604 -1.17
71.9901 C2H2NS+ 1 71.9902 -1.36
72.998 C2H3NS+ 1 72.9981 -0.96
79.0542 C6H7+ 1 79.0542 0.01
88.0215 C3H6NS+ 1 88.0215 -0.39
91.0542 C7H7+ 1 91.0542 -0.28
92.062 C7H8+ 1 92.0621 -0.43
97.0076 C8H+ 1 97.0073 3.32
116.0495 C8H6N+ 1 116.0495 -0.01
117.0572 C8H7N+ 1 117.0573 -0.82
119.0604 C7H7N2+ 1 119.0604 0.06
123.0262 C7H7S+ 1 123.0263 -0.62
125.0419 C7H9S+ 1 125.0419 -0.2
135.0134 C7H5NS+ 1 135.0137 -2.12
146.0839 C9H10N2+ 1 146.0838 0.01
150.0371 C8H8NS+ 1 150.0372 -0.46
157.011 C10H5S+ 1 157.0106 1.97
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0495 229128.4 69
61.0106 72323.2 22
63.023 4324.7 1
63.0262 5834 1
65.0385 271367.1 82
67.0542 15494.3 4
71.0603 19225.2 5
71.9901 57088.8 17
72.998 663478.2 202
79.0542 28628.2 8
88.0215 3280463.2 999
91.0542 1289406 392
92.062 75737.1 23
97.0076 13905.5 4
116.0495 3349.6 1
117.0572 7422.4 2
119.0604 113968.6 34
123.0262 180697.1 55
125.0419 7410.8 2
135.0134 6512.4 1
146.0839 11431.2 3
150.0371 102785.5 31
157.011 8037.6 2
//
