ACCESSION: MSBNK-Athens_Univ-AU400805
RECORD_TITLE: Irgarol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.3 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$FOCUSED_ION: BASE_PEAK 254.1437
MS$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$SPLASH: splash10-0aor-0900000000-28a644e7a307916ce94b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0363 C5H8NS+ 2 114.0372 -7.7
  116.0269 C3H6N3S+ 2 116.0277 -7.24
  117.0296 C6H3N3+ 1 117.0321 -21.37
  123.0655 C5H7N4+ 1 123.0665 -7.99
  125.0815 C5H9N4+ 1 125.0822 -5.38
  126.0113 C4H4N3S+ 2 126.012 -5.93
  126.0833 CH12N5S+ 1 126.0808 19.72
  127.0065 C3H3N4S+ 1 127.0073 -6.35
  136.0605 C5H6N5+ 1 136.0618 -9.46
  140.0257 C8H2N3+ 2 140.0243 9.91
  141.0222 C4H5N4S+ 2 141.0229 -5.31
  150.0759 C6H8N5+ 1 150.0774 -10.44
  151.0069 C5H3N4S+ 1 151.0073 -2.43
  151.0804 C4H13N3OS+ 1 151.0774 20.08
  152.0926 C6H10N5+ 1 152.0931 -3.02
  153.0204 C8HN4+ 2 153.0196 5.11
  155.0179 C5H5N3OS+ 1 155.0148 19.8
  156.033 C4H6N5S+ 2 156.0338 -5.54
  156.0582 C6H10N3S+ 2 156.059 -5.33
  158.0485 C4H8N5S+ 2 158.0495 -5.98
  168.0335 C5H6N5S+ 2 168.0338 -2.01
  169.0165 C3H3N7S+ 3 169.0165 -0.16
  170.0485 C5H8N5S+ 2 170.0495 -6.03
  171.0681 C9H7N4+ 2 171.0665 9.1
  182.0484 C6H8N5S+ 2 182.0495 -6.08
  183.0556 C9H5N5+ 2 183.0539 9.14
  198.0807 C7H12N5S+ 2 198.0808 -0.48
  199.0807 C6[13]CH12N5S+ 1 199.0828 -10.55
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  114.0363 376 43
  116.0269 4608 537
  117.0296 564 65
  123.0655 1172 136
  125.0815 4224 492
  126.0113 1100 128
  126.0833 512 59
  127.0065 1232 143
  136.0605 988 115
  140.0257 416 48
  141.0222 668 77
  150.0759 5088 593
  151.0069 808 94
  151.0804 392 45
  152.0926 436 50
  153.0204 648 75
  155.0179 352 41
  156.033 512 59
  156.0582 8560 999
  158.0485 2668 311
  168.0335 4292 500
  169.0165 544 63
  170.0485 3172 370
  171.0681 488 56
  182.0484 1764 205
  183.0556 420 49
  198.0807 5060 590
  199.0807 672 78
//