MassBank Record: UF403402



 Irgarol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403402
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-rz00000000-4d079731da15bfd1c877 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0058 C2H4NS+ 1 74.0059 -1.82 81.0446 C4H5N2+ 1 81.0447 -1.57 83.0603 C4H7N2+ 1 83.0604 -1.38 87.0263 C4H7S+ 1 87.0263 -0.52 91.0323 C2H7N2S+ 1 91.0324 -1.22 108.0555 C5H6N3+ 1 108.0556 -1.18 114.0371 C5H8NS+ 1 114.0372 -1.25 116.0276 C3H6N3S+ 1 116.0277 -0.57 123.0668 C5H7N4+ 1 123.0665 2.4 125.0821 C5H9N4+ 1 125.0822 -0.92 150.0774 C6H8N5+ 1 150.0774 -0.21 156.0337 C4H6N5S+ 1 156.0338 -0.65 156.0589 C6H10N3S+ 1 156.059 -0.3 158.0493 C4H8N5S+ 1 158.0495 -1.01 168.0339 C5H6N5S+ 1 168.0338 0.18 170.0497 C5H8N5S+ 1 170.0495 1.03 171.0696 C6H11N4S+ 1 171.0699 -1.61 198.0807 C7H12N5S+ 1 198.0808 -0.31 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 74.0058 1127803.4 375 81.0446 497552.8 165 83.0603 2616703.2 871 87.0263 223349.8 74 91.0323 2400087.8 799 108.0555 2999771.5 999 114.0371 344089.3 114 116.0276 1172584.6 390 123.0668 42942.6 14 125.0821 631960 210 150.0774 465606.6 155 156.0337 92945.4 30 156.0589 997147.9 332 158.0493 95150.2 31 168.0339 106470.3 35 170.0497 205756.8 68 171.0696 52461.8 17 198.0807 1632566.9 543 //