ACCESSION: MSBNK-UFZ-WANA0203155BE0PH
RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 241.136116608
CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=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$LINK: CHEMSPIDER 12874
CH$LINK: COMPTOX DTXSID3024318

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.784 min

MS$FOCUSED_ION: BASE_PEAK 242.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 92223448
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 3.11.2

PK$SPLASH: splash10-000i-2900000000-c7645aac672a9f4aa9cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -3.98
  68.0242 C2H2N3+ 1 68.0243 -2.14
  71.0603 C3H7N2+ 1 71.0604 -1.72
  74.0058 C2H4NS+ 1 74.0059 -1.58
  85.0509 C2H5N4+ 1 85.0509 0.2
  91.0324 C2H7N2S+ 1 91.0324 -0.23
  96.0556 C4H6N3+ 1 96.0556 -0.1
  102.0372 C4H8NS+ 1 102.0372 -0.01
  113.0821 C4H9N4+ 1 113.0822 -0.52
  116.0277 C3H6N3S+ 1 116.0277 -0.26
  138.0774 C5H8N5+ 1 138.0774 -0.11
  144.059 C5H10N3S+ 1 144.059 0.04
  158.0495 C4H8N5S+ 1 158.0495 -0.01
  171.0572 C5H9N5S+ 1 171.0573 -0.58
  186.0808 C6H12N5S+ 1 186.0808 -0.09
  242.1434 C10H20N5S+ 1 242.1434 0.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0696 285973.6 10
  68.0242 467998.5 16
  71.0603 1773219.5 63
  74.0058 165893.7 5
  85.0509 252688.2 9
  91.0324 4006311.2 143
  96.0556 2067119 74
  102.0372 213290.8 7
  113.0821 627562.9 22
  116.0277 891384.3 32
  138.0774 2082451.9 74
  144.059 1545695.9 55
  158.0495 1805542.5 64
  171.0572 80512.3 2
  186.0808 27821220 999
  242.1434 351542.3 12
//