MassBank Record: LU052903

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1,4-Bis(N-isopropylamino)anthraquinone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU052903
RECORD_TITLE: 1,4-Bis(N-isopropylamino)anthraquinone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 529
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10546
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10542

CH$NAME: 1,4-Bis(N-isopropylamino)anthraquinone
CH$NAME: Solvent Blue 36
CH$NAME: 1,4-bis(propan-2-ylamino)anthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.1681
CH$SMILES: CC(C)NC1=CC=C(NC(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
CH$LINK: CAS 12226-73-2
CH$LINK: PUBCHEM CID:61719
CH$LINK: INCHIKEY BLFZMXOCPASACY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55619

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.132 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2072619.078125
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 2.99.2

PK$SPLASH: splash10-014i-0091000000-d78e52101c2d7590ed99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.69
  222.0908 C15H12NO+ 1 222.0913 -2.41
  223.063 C14H9NO2+ 1 223.0628 1.09
  223.0866 C14H11N2O+ 1 223.0866 0.24
  224.0708 C14H10NO2+ 1 224.0706 0.77
  225.0787 C14H11NO2+ 1 225.0784 1.34
  238.074 C14H10N2O2+ 1 238.0737 1.53
  239.0818 C14H11N2O2+ 1 239.0815 1.16
  246.0912 C17H12NO+ 1 246.0913 -0.44
  247.0861 C16H11N2O+ 1 247.0866 -1.89
  248.0936 C16H12N2O+ 1 248.0944 -3.46
  249.1021 C16H13N2O+ 1 249.1022 -0.66
  250.0861 C16H12NO2+ 1 250.0863 -0.56
  262.1112 C17H14N2O+ 1 262.1101 4.4
  263.1182 C17H15N2O+ 1 263.1179 1.33
  264.1019 C17H14NO2+ 1 264.1019 0.16
  264.1246 C17H16N2O+ 1 264.1257 -4.37
  265.0973 C16H13N2O2+ 1 265.0972 0.47
  266.1047 C16H14N2O2+ 1 266.105 -1.17
  280.1208 C17H16N2O2+ 1 280.1206 0.44
  281.1285 C17H17N2O2+ 1 281.1285 0.08
  308.1477 C19H20N2O2+ 1 308.1519 -13.65
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.065 4884.7 7
  222.0908 2107.9 3
  223.063 10485.6 15
  223.0866 19485.9 28
  224.0708 46221.4 68
  225.0787 3320.7 4
  238.074 8608.7 12
  239.0818 25205.2 37
  246.0912 7757.1 11
  247.0861 17755.2 26
  248.0936 2667.4 3
  249.1021 5069.7 7
  250.0861 5584.6 8
  262.1112 3932 5
  263.1182 17742.1 26
  264.1019 3277.8 4
  264.1246 3830.4 5
  265.0973 675691.3 999
  266.1047 5542.4 8
  280.1208 241432.1 356
  281.1285 66630.5 98
  308.1477 147005.9 217
//