ACCESSION: MSBNK-Athens_Univ-AU400803
RECORD_TITLE: Irgarol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4008

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: 253.1361166
CH$SMILES: CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 254.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0002-0900000000-db97d7dfcb615b360827
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0271 C3H6N3S+ 1 116.0277 -5.33
  125.0814 C5H9N4+ 1 125.0822 -6.4
  150.0763 C5H12NO4+ 2 150.0761 1.7
  156.058 C6H10N3S+ 2 156.059 -6.06
  157.0602 C5[13]CH10N3S+ 1 157.0629 -16.94
  170.0483 C4H12NO4S+ 2 170.0482 0.8
  171.069 C6H11N4S+ 2 171.0699 -5.31
  198.0807 C7H12N5S+ 2 198.0808 -0.48
  199.0807 C6[13]CH12N5S+ 1 199.0828 -10.55
  200.0763 C7H12N5[34]S+ 1 200.0774 -5.5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.0271 16672 10
  125.0814 76044 49
  150.0763 63228 41
  156.058 110748 71
  157.0602 8276 5
  170.0483 32172 21
  171.069 14476 9
  198.0807 1557584 999
  199.0807 119556 77
  200.0763 49372 31
//