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MassBank Record: MSBNK-LCSB-LU091605

Methiuron; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU091605
RECORD_TITLE: Methiuron; 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 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 7473
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 12114011.53125
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$SPLASH: splash10-000i-9100000000-6c737399df02c304a531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.1
  61.0106 C2H5S+ 1 61.0106 -0.56
  63.0263 C2H7S+ 1 63.0263 -0.71
  65.0385 C5H5+ 1 65.0386 -0.45
  67.0542 C5H7+ 1 67.0542 -0.34
  71.0603 C3H7N2+ 1 71.0604 -0.74
  71.9902 C2H2NS+ 1 71.9902 -0.62
  72.998 C2H3NS+ 1 72.9981 -0.86
  79.0543 C6H7+ 1 79.0542 1.27
  88.0215 C3H6NS+ 1 88.0215 -0.3
  91.0542 C7H7+ 1 91.0542 -0.2
  92.062 C7H8+ 1 92.0621 -0.26
  97.0078 C8H+ 1 97.0073 5.2
  117.0573 C8H7N+ 1 117.0573 0.36
  119.0604 C7H7N2+ 1 119.0604 0
  123.0263 C7H7S+ 1 123.0263 -0.31
  125.0418 C7H9S+ 1 125.0419 -0.81
  135.0137 C7H5NS+ 1 135.0137 0.14
  146.0839 C9H10N2+ 1 146.0838 0.43
  148.0215 C8H6NS+ 1 148.0215 -0.19
  150.0372 C8H8NS+ 1 150.0372 -0.05
  157.011 C10H5S+ 1 157.0106 1.97
  161.1073 C10H13N2+ 1 161.1073 -0.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 140634.5 35
  61.0106 46036.2 11
  63.0263 11116.9 2
  65.0385 89266 22
  67.0542 19531.6 4
  71.0603 19904.5 4
  71.9902 22085 5
  72.998 289738.3 72
  79.0543 14479.6 3
  88.0215 3995653 999
  91.0542 783553.1 195
  92.062 96478.5 24
  97.0078 10579 2
  117.0573 9104.6 2
  119.0604 154017.5 38
  123.0263 236732.4 59
  125.0418 14496.4 3
  135.0137 6447.1 1
  146.0839 9299.3 2
  148.0215 4617.1 1
  150.0372 365113.6 91
  157.011 13523.2 3
  161.1073 7684.2 1
//

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