MassBank Record: UA006201



 6,7-Dimethoxy-2-(1-piperazinyl)-4-quinazolinamine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA006201
RECORD_TITLE: 6,7-Dimethoxy-2-(1-piperazinyl)-4-quinazolinamine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 62

CH$NAME: 6,7-Dimethoxy-2-(1-piperazinyl)-4-quinazolinamine CH$NAME: 6,7-Dimethoxy-2-piperazin-1-ylquinazolin-4-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H19N5O2 CH$EXACT_MASS: 289.1539 CH$SMILES: COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3 CH$IUPAC: InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18) CH$LINK: CAS 60547-97-9 CH$LINK: PUBCHEM CID:616267 CH$LINK: INCHIKEY APKHJGDGWQDBGM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 535598
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.126 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 290.161 MS$FOCUSED_ION: PRECURSOR_M/Z 290.1612 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-10z0000000-342b8ba7818258481e7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.84 174.09 C9H10N4+ 1 174.09 -0.1 177.066 C9H9N2O2+ 1 177.0659 0.62 177.0771 C8H9N4O+ 1 177.0771 0.26 202.0851 C10H10N4O+ 1 202.0849 1.06 203.0929 C10H11N4O+ 1 203.0927 0.72 204.077 C10H10N3O2+ 1 204.0768 1.38 205.0723 C9H9N4O2+ 1 205.072 1.21 206.0801 C9H10N4O2+ 1 206.0798 1.17 217.0722 C10H9N4O2+ 1 217.072 1.07 218.0799 C10H10N4O2+ 1 218.0798 0.49 221.1034 C10H13N4O2+ 1 221.1033 0.46 229.072 C11H9N4O2+ 1 229.072 -0.07 231.0877 C11H11N4O2+ 1 231.0877 0.32 232.0955 C11H12N4O2+ 1 232.0955 0.25 233.1033 C11H13N4O2+ 1 233.1033 -0.14 245.1035 C12H13N4O2+ 1 245.1033 0.91 247.119 C12H15N4O2+ 1 247.119 0.08 257.1032 C13H13N4O2+ 1 257.1033 -0.44 273.1345 C14H17N4O2+ 1 273.1346 -0.5 274.1299 C13H16N5O2+ 1 274.1299 0.02 275.1379 C13H17N5O2+ 1 275.1377 0.86 290.1611 C14H20N5O2+ 1 290.1612 -0.16 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 70.0652 367664.8 92 174.09 69381.6 17 177.066 42033.6 10 177.0771 64909.5 16 202.0851 58622.3 14 203.0929 516878 129 204.077 100831.9 25 205.0723 358183 90 206.0801 151835.2 38 217.0722 81621.4 20 218.0799 62140 15 221.1034 893681.2 224 229.072 42657 10 231.0877 2147455.8 539 232.0955 555558.1 139 233.1033 111767.4 28 245.1035 75596.9 19 247.119 2117051.8 532 257.1032 98766 24 273.1345 41910.2 10 274.1299 117003.7 29 275.1379 40655.4 10 290.1611 3973791.2 999 //