ACCESSION: MSBNK-Athens_Univ-AU204604
RECORD_TITLE: Irgarol-descyclopropyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2046

CH$NAME: Irgarol-descyclopropyl
CH$NAME: Deethylterbutryne
CH$NAME: 2-N-tert-butyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅S
CH$EXACT_MASS: 213.1048165
CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)SC
CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-65-6
CH$LINK: CHEBI 51079
CH$LINK: PUBCHEM CID:13019211
CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13907085
CH$LINK: COMPTOX DTXSID10891446

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.2 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$FOCUSED_ION: BASE_PEAK 214.1118
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
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$SPLASH: splash10-0a4i-0900000000-e5fa7eff7e449be69f85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0272 C3H6N3S+ 1 116.0277 -4.25
  117.03 C2[13]CH6N3S+ 1 117.0292 6.84
  125.0687 C4H7N5+ 1 125.0696 -7.27
  143.0251 C3H5N5S+ 2 143.026 -6.42
  158.0486 C4H8N5S+ 2 158.0495 -5.39
  159.0511 C7H5N5+ 1 159.0539 -18.03
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  116.0272 7644 153
  117.03 620 12
  125.0687 448 9
  143.0251 1396 28
  158.0486 49640 999
  159.0511 2928 58
//