MassBank Record: UF403401



 Irgarol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403401
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4034

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: 253.1361 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.007 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.1429 MS$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 2.2.1
PK$SPLASH: splash10-5z00000000-57344f56797bb1c86b35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0058 C2H4NS+ 1 74.0059 -1.41 81.0447 C4H5N2+ 1 81.0447 -0.25 83.0603 C4H7N2+ 1 83.0604 -0.65 87.0263 C4H7S+ 1 87.0263 -0.34 91.0324 C2H7N2S+ 1 91.0324 -0.63 108.0556 C5H6N3+ 1 108.0556 -0.48 114.0372 C5H8NS+ 1 114.0372 -0.05 116.0277 C3H6N3S+ 1 116.0277 -0.3 125.0821 C5H9N4+ 1 125.0822 -0.43 150.0775 C6H8N5+ 1 150.0774 0.2 156.0339 C4H6N5S+ 1 156.0338 0.33 156.059 C6H10N3S+ 1 156.059 0.09 158.0496 C4H8N5S+ 1 158.0495 0.44 168.0339 C5H6N5S+ 1 168.0338 0.46 170.0495 C5H8N5S+ 1 170.0495 0.22 171.07 C6H11N4S+ 1 171.0699 0.71 183.0573 C6H9N5S+ 1 183.0573 -0.25 198.0807 C7H12N5S+ 1 198.0808 -0.69 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 74.0058 148010 10 81.0447 105645 7 83.0603 796607.5 55 87.0263 89119 6 91.0324 1671037 115 108.0556 856254.7 59 114.0372 158823.2 11 116.0277 466673.9 32 125.0821 842419 58 150.0775 441867.6 30 156.0339 185719.9 12 156.059 794506.3 55 158.0496 51871.6 3 168.0339 17621.2 1 170.0495 209712.1 14 171.07 129108.8 8 183.0573 20175.4 1 198.0807 14399911 999 //