ACCESSION: MSBNK-UFZ-WANA023011C9CFPH
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 40%; 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$NAME: Irgarol
CH$NAME: Cybutryne
CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉N₅S
CH$EXACT_MASS: 253.136116608
CH$SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS 28159-98-0
CH$LINK: CHEBI 5962
CH$LINK: KEGG C10927
CH$LINK: PUBCHEM CID:91590
CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82701
CH$LINK: COMPTOX DTXSID3032416

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$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 10.360 min

MS$FOCUSED_ION: BASE_PEAK 254.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30237826
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$SPLASH: splash10-0002-0920000000-42a5313096f8ca4ceb2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.78
  57.0696 C4H9+ 1 57.0699 -4.05
  58.065 C3H8N+ 1 58.0651 -2.45
  83.0604 C4H7N2+ 1 83.0604 0.3
  91.0324 C2H7N2S+ 1 91.0324 -0.14
  108.0557 C5H6N3+ 1 108.0556 0.85
  116.0277 C3H6N3S+ 1 116.0277 0.46
  125.0821 C5H9N4+ 1 125.0822 -0.18
  150.0774 C6H8N5+ 1 150.0774 -0.46
  156.0341 C4H6N5S+ 1 156.0338 1.47
  156.0592 C6H10N3S+ 1 156.059 1.14
  170.0498 C5H8N5S+ 1 170.0495 1.75
  198.0809 C7H12N5S+ 1 198.0808 0.35
  254.1434 C11H20N5S+ 1 254.1434 0.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0493 9537.8 1
  57.0696 14143.5 1
  58.065 8609.4 1
  83.0604 30951.9 4
  91.0324 85075.6 11
  108.0557 23634.4 3
  116.0277 13984 1
  125.0821 44353.8 6
  150.0774 11710.9 1
  156.0341 10571.2 1
  156.0592 17175.2 2
  170.0498 15700.3 2
  198.0809 7339304.5 999
  254.1434 2365041.2 321
//