ACCESSION: MSBNK-LCSB-LU004703
RECORD_TITLE: Terbutryn; LC-ESI-QFT; MS2; CE: 45; 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 47
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8575
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8573
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1361
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)(C)C)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 886-50-0
CH$LINK: CHEBI 44156
CH$LINK: KEGG C18811
CH$LINK: PUBCHEM CID:13450
CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12874

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.520 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 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65188748.03125
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$SPLASH: splash10-000i-1900000000-85902aa92f4b52dc948c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.04
  68.0242 C2H2N3+ 1 68.0243 -1.97
  71.0603 C3H7N2+ 1 71.0604 -0.92
  74.0058 C2H4NS+ 1 74.0059 -1.65
  85.0509 C2H5N4+ 1 85.0509 -0.06
  91.0324 C2H7N2S+ 1 91.0324 -0.02
  96.0556 C4H6N3+ 1 96.0556 -0.43
  102.0372 C4H8NS+ 1 102.0372 -0.1
  110.0458 C3H4N5+ 1 110.0461 -2.65
  113.0822 C4H9N4+ 1 113.0822 -0.19
  116.0277 C3H6N3S+ 1 116.0277 0.03
  138.0774 C5H8N5+ 1 138.0774 0.14
  144.059 C5H10N3S+ 1 144.059 0.32
  158.0495 C4H8N5S+ 1 158.0495 0.1
  171.057 C5H9N5S+ 1 171.0573 -1.63
  186.0808 C6H12N5S+ 1 186.0808 -0.18
  242.1434 C10H20N5S+ 1 242.1434 -0.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0699 406245.7 9
  68.0242 174330.4 4
  71.0603 1367632.6 32
  74.0058 144847 3
  85.0509 155564.7 3
  91.0324 3422766 80
  96.0556 1155012.8 27
  102.0372 164194 3
  110.0458 56415 1
  113.0822 363736.4 8
  116.0277 549951.8 12
  138.0774 1199346 28
  144.059 818018.7 19
  158.0495 1533999.8 35
  171.057 91140.3 2
  186.0808 42687580 999
  242.1434 1843443.1 43
//