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MassBank Record: MSBNK-UFZ-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)

ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 535598
CH$LINK: COMPTOX DTXSID00209293

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-000y-0090000000-342b8ba7818258481e7d
PK$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
//

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