ACCESSION: MSBNK-LCSB-LU004704
RECORD_TITLE: Terbutryn; 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 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 8546
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8542
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 58638022.9375
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$SPLASH: splash10-000i-6900000000-69ed0a6bcefe8a5a9479
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.09
  61.0106 C2H5S+ 1 61.0106 -0.83
  68.0243 C2H2N3+ 1 68.0243 -0.62
  71.0603 C3H7N2+ 1 71.0604 -0.92
  74.0058 C2H4NS+ 1 74.0059 -1.03
  85.0509 C2H5N4+ 1 85.0509 -0.15
  91.0324 C2H7N2S+ 1 91.0324 -0.27
  96.0556 C4H6N3+ 1 96.0556 -0.51
  102.0372 C4H8NS+ 1 102.0372 -0.4
  110.0461 C3H4N5+ 1 110.0461 -0.23
  113.0821 C4H9N4+ 1 113.0822 -0.53
  116.0277 C3H6N3S+ 1 116.0277 -0.3
  138.0774 C5H8N5+ 1 138.0774 -0.19
  140.093 C5H10N5+ 1 140.0931 -0.36
  144.0589 C5H10N3S+ 1 144.059 -0.31
  158.0495 C4H8N5S+ 1 158.0495 -0.19
  159.0699 C5H11N4S+ 1 159.0699 -0.18
  169.054 C6H9N4S+ 1 169.0542 -1.62
  171.0572 C5H9N5S+ 1 171.0573 -0.83
  184.0649 C6H10N5S+ 1 184.0651 -1.57
  186.0807 C6H12N5S+ 1 186.0808 -0.35
  242.1432 C10H20N5S+ 1 242.1434 -0.82
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0699 562691.6 32
  61.0106 28363.8 1
  68.0243 1641457.1 94
  71.0603 5172489.5 296
  74.0058 821719.5 47
  85.0509 962701.8 55
  91.0324 8001882 458
  96.0556 4829971 276
  102.0372 392507 22
  110.0461 507745.1 29
  113.0821 890884.9 51
  116.0277 2168616.2 124
  138.0774 3083458.5 176
  140.093 61297.1 3
  144.0589 2118000.2 121
  158.0495 2530845.5 145
  159.0699 19567.5 1
  169.054 46080.4 2
  171.0572 78607 4
  184.0649 52642 3
  186.0807 17434664 999
  242.1432 36983.9 2
//