ACCESSION: MSBNK-UFZ-WANA020313D9F1PH
RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-4b4c2494e15f7ed90e30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.65
  68.0242 C2H2N3+ 1 68.0243 -1.13
  71.0603 C3H7N2+ 1 71.0604 -0.86
  74.006 C2H4NS+ 1 74.0059 1
  85.0511 C2H5N4+ 1 85.0509 2.44
  91.0325 C2H7N2S+ 1 91.0324 0.61
  96.0557 C4H6N3+ 1 96.0556 0.93
  102.0373 C4H8NS+ 1 102.0372 1.04
  113.0823 C4H9N4+ 1 113.0822 0.76
  116.0278 C3H6N3S+ 1 116.0277 0.79
  138.0775 C5H8N5+ 1 138.0774 0.88
  144.0591 C5H10N3S+ 1 144.059 0.78
  158.0496 C4H8N5S+ 1 158.0495 0.95
  186.0809 C6H12N5S+ 1 186.0808 0.65
  242.1436 C10H20N5S+ 1 242.1434 0.78
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0697 189364.9 4
  68.0242 131403.7 3
  71.0603 488221.3 12
  74.006 47516.5 1
  85.0511 56688 1
  91.0325 1631382.9 42
  96.0557 565944.2 14
  102.0373 77083.9 2
  113.0823 229293.3 5
  116.0278 274275.5 7
  138.0775 815723.3 21
  144.0591 567968 14
  158.0496 872223.8 22
  186.0809 38474972 999
  242.1436 2947831.5 76
//