ACCESSION: MSBNK-LCSB-LU091604
RECORD_TITLE: Methiuron; 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 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 7520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7518
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 10213598.6875
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$SPLASH: splash10-000i-9200000000-b7202ab63926679a4dbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.79
  61.0106 C2H5S+ 1 61.0106 0.01
  63.0263 C2H7S+ 1 63.0263 -0.47
  65.0386 C5H5+ 1 65.0386 0.02
  67.0542 C5H7+ 1 67.0542 0
  71.0604 C3H7N2+ 1 71.0604 0.11
  71.9903 C2H2NS+ 1 71.9902 0.65
  72.9981 C2H3NS+ 1 72.9981 0.08
  88.0216 C3H6NS+ 1 88.0215 0.48
  91.0543 C7H7+ 1 91.0542 0.56
  92.0621 C7H8+ 1 92.0621 0.07
  117.0575 C8H7N+ 1 117.0573 1.79
  119.0605 C7H7N2+ 1 119.0604 0.9
  123.0264 C7H7S+ 1 123.0263 0.43
  125.0421 C7H9S+ 1 125.0419 0.96
  150.0373 C8H8NS+ 1 150.0372 0.76
  157.011 C10H5S+ 1 157.0106 2.16
  161.1073 C10H13N2+ 1 161.1073 0.03
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 57931.8 12
  61.0106 20424.3 4
  63.0263 11894 2
  65.0386 31065.4 6
  67.0542 14244 3
  71.0604 21289.4 4
  71.9903 10715 2
  72.9981 113534.3 25
  88.0216 4532151 999
  91.0543 239414 52
  92.0621 64367.2 14
  117.0575 5085 1
  119.0605 108255.4 23
  123.0264 182997.7 40
  125.0421 13496.3 2
  150.0373 825853.7 182
  157.011 19656.4 4
  161.1073 13592.7 2
//