ACCESSION: MSBNK-LCSB-LU028702
RECORD_TITLE: Dimethametryn; LC-ESI-QFT; MS2; CE: 30; 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 287
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9070
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dimethametryn
CH$NAME: 4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₁N₅S
CH$EXACT_MASS: 255.1518
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C(C)C)=N1
CH$IUPAC: InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
CH$LINK: CAS 22936-75-0
CH$LINK: CHEBI 81813
CH$LINK: KEGG C18537
CH$LINK: PUBCHEM CID:31573
CH$LINK: INCHIKEY IKYICRRUVNIHPP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29282

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.321 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 256.159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18404586.1875
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$SPLASH: splash10-0a4i-0390000000-391c4bfeb416f514e687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0601 C3H7N2+ 1 71.0604 -4.13
  71.0855 C5H11+ 1 71.0855 -0.66
  91.0324 C2H7N2S+ 1 91.0324 -0.52
  96.0556 C4H6N3+ 1 96.0556 -0.51
  116.0277 C3H6N3S+ 1 116.0277 0.16
  138.0774 C5H8N5+ 1 138.0774 0.04
  144.059 C5H10N3S+ 1 144.059 0.1
  158.0496 C4H8N5S+ 1 158.0495 0.65
  166.1339 C9H16N3+ 1 166.1339 0.36
  186.0808 C6H12N5S+ 1 186.0808 0.1
  241.1348 C10H19N5S+ 1 241.1356 -3.39
  256.1589 C11H22N5S+ 1 256.159 -0.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0601 19324.1 1
  71.0855 251267.5 18
  91.0324 31070.8 2
  96.0556 114543 8
  116.0277 34984.7 2
  138.0774 29232.8 2
  144.059 16133.8 1
  158.0496 30460.2 2
  166.1339 49154.5 3
  186.0808 5895477 427
  241.1348 19152.6 1
  256.1589 13778473 999
//