ACCESSION: MSBNK-CASMI_2016-SM879801
RECORD_TITLE: Irgarol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8798

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: 253.13612
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.466 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.1431
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0f6t-2960000000-20308c5a3898aa105a06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.45
  57.0701 C4H9+ 1 57.0699 3.21
  58.0653 C3H8N+ 1 58.0651 2.96
  68.0244 C2H2N3+ 1 68.0243 1.24
  70.0401 C2H4N3+ 1 70.04 1.68
  74.0059 C2H4NS+ 1 74.0059 0.59
  81.0449 C4H5N2+ 1 81.0447 1.85
  83.0604 C4H7N2+ 1 83.0604 0.4
  87.0263 C4H7S+ 1 87.0263 0.2
  89.042 C4H9S+ 1 89.0419 0.31
  91.0325 C2H7N2S+ 1 91.0324 0.23
  108.0557 C5H6N3+ 1 108.0556 0.28
  114.0121 C3H4N3S+ 1 114.012 0.28
  114.0373 C5H8NS+ 1 114.0372 0.51
  116.0277 C3H6N3S+ 1 116.0277 0.29
  125.0822 C5H9N4+ 1 125.0822 0.4
  127.0075 C3H3N4S+ 1 127.0073 1.34
  131.0637 C5H11N2S+ 1 131.0637 -0.28
  150.0775 C6H8N5+ 1 150.0774 0.35
  152.0932 C6H10N5+ 1 152.0931 0.71
  156.0339 C4H6N5S+ 1 156.0338 0.39
  156.059 C6H10N3S+ 1 156.059 0.06
  158.0495 C4H8N5S+ 1 158.0495 0.24
  170.0495 C5H8N5S+ 1 170.0495 0.29
  171.07 C6H11N4S+ 1 171.0699 0.74
  198.0809 C7H12N5S+ 1 198.0808 0.37
  239.1204 C10H17N5S+ 1 239.1199 1.82
  254.1435 C11H20N5S+ 1 254.1434 0.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0497 6958568.5 15
  57.0701 2639201.2 5
  58.0653 2644067 5
  68.0244 2587194.5 5
  70.0401 858560.3 1
  74.0059 6406301.5 14
  81.0449 1720909.5 3
  83.0604 39314048 87
  87.0263 3486048.8 7
  89.042 954693.4 2
  91.0325 53266060 119
  108.0557 22661518 50
  114.0121 1699957.9 3
  114.0373 4300792 9
  116.0277 10971611 24
  125.0822 16234383 36
  127.0075 467386.6 1
  131.0637 518768.1 1
  150.0775 6646077 14
  152.0932 1177219.8 2
  156.0339 6249075 13
  156.059 12627126 28
  158.0495 1767966.9 3
  170.0495 3831645 8
  171.07 2014039.5 4
  198.0809 446362240 999
  239.1204 449444.4 1
  254.1435 359910464 805
//