ACCESSION: MSBNK-UFZ-WANA023013D9F1PH
RECORD_TITLE: Irgarol; 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$NAME: Irgarol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-05db6c93dbd6beb8b68f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.6
  57.0696 C4H9+ 1 57.0699 -4.79
  58.0649 C3H8N+ 1 58.0651 -3.56
  74.0057 C2H4NS+ 1 74.0059 -2.4
  81.0448 C4H5N2+ 1 81.0447 0.65
  83.0603 C4H7N2+ 1 83.0604 -0.62
  87.0264 C4H7S+ 1 87.0263 1.02
  91.0324 C2H7N2S+ 1 91.0324 -0.23
  108.0556 C5H6N3+ 1 108.0556 -0.42
  114.0372 C5H8NS+ 1 114.0372 -0.19
  116.0276 C3H6N3S+ 1 116.0277 -0.46
  125.0821 C5H9N4+ 1 125.0822 -0.25
  131.0637 C5H11N2S+ 1 131.0637 -0.51
  150.0774 C6H8N5+ 1 150.0774 0.05
  152.0928 C6H10N5+ 1 152.0931 -1.47
  156.0338 C4H6N5S+ 1 156.0338 -0.19
  156.059 C6H10N3S+ 1 156.059 -0.03
  158.0498 C4H8N5S+ 1 158.0495 1.63
  170.0495 C5H8N5S+ 1 170.0495 0.04
  171.0698 C6H11N4S+ 1 171.0699 -0.59
  198.0808 C7H12N5S+ 1 198.0808 0.04
  254.1434 C11H20N5S+ 1 254.1434 -0.07
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0492 52703.3 9
  57.0696 28575.7 4
  58.0649 13523.3 2
  74.0057 9671 1
  81.0448 9763.3 1
  83.0603 168639.1 29
  87.0264 8374.2 1
  91.0324 347551.2 60
  108.0556 136453.9 23
  114.0372 32097.1 5
  116.0276 69433.2 12
  125.0821 163372.4 28
  131.0637 7901.4 1
  150.0774 79260.1 13
  152.0928 7009.4 1
  156.0338 35225.2 6
  156.059 130402.2 22
  158.0498 9048.9 1
  170.0495 40410 7
  171.0698 21895.7 3
  198.0808 5748306 999
  254.1434 347431.3 60
//