MassBank Record: AU204604

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Irgarol-descyclopropyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //