MassBank Record: LU052905

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1,4-Bis(N-isopropylamino)anthraquinone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU052905
RECORD_TITLE: 1,4-Bis(N-isopropylamino)anthraquinone; LC-ESI-QFT; MS2; CE: 75; 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 10471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10467

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2212477.1875
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$SPLASH: splash10-0002-0090000000-fc95e684df3877b5d7af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.66
  105.0336 C7H5O+ 1 105.0335 0.58
  196.0757 C13H10NO+ 1 196.0757 0.21
  208.0761 C14H10NO+ 1 208.0757 2.1
  210.0919 C14H12NO+ 1 210.0913 2.72
  222.091 C15H12NO+ 1 222.0913 -1.31
  223.0632 C14H9NO2+ 1 223.0628 2.05
  223.0867 C14H11N2O+ 1 223.0866 0.52
  224.0708 C14H10NO2+ 1 224.0706 1.04
  225.0783 C14H11NO2+ 1 225.0784 -0.36
  230.0961 C17H12N+ 1 230.0964 -1.23
  232.0755 C16H10NO+ 1 232.0757 -0.87
  236.0948 C15H12N2O+ 1 236.0944 1.65
  237.0658 C14H9N2O2+ 1 237.0659 -0.23
  237.1024 C15H13N2O+ 1 237.1022 0.7
  238.074 C14H10N2O2+ 1 238.0737 1.4
  239.0815 C14H11N2O2+ 1 239.0815 0.14
  240.0888 C14H12N2O2+ 1 240.0893 -2
  246.0911 C17H12NO+ 1 246.0913 -0.94
  247.0867 C16H11N2O+ 1 247.0866 0.58
  248.0709 C16H10NO2+ 1 248.0706 1.24
  249.1002 C16H13N2O+ 1 249.1022 -8.08
  261.1023 C17H13N2O+ 1 261.1022 0.13
  263.1177 C17H15N2O+ 1 263.1179 -0.75
  265.0974 C16H13N2O2+ 1 265.0972 0.82
  266.103 C16H14N2O2+ 1 266.105 -7.36
  275.1143 C18H15N2O+ 1 275.1179 -13.15
  290.1373 C19H18N2O+ 1 290.1414 -13.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0652 15072.5 32
  105.0336 6131.3 13
  196.0757 25123.5 53
  208.0761 4995.9 10
  210.0919 19024.2 40
  222.091 4566.8 9
  223.0632 19893.2 42
  223.0867 132751 283
  224.0708 23918.8 51
  225.0783 2664.1 5
  230.0961 2475.3 5
  232.0755 8527.5 18
  236.0948 12517.7 26
  237.0658 5945.8 12
  237.1024 32907.2 70
  238.074 21817.2 46
  239.0815 4208.4 8
  240.0888 2723.7 5
  246.0911 8735 18
  247.0867 468473 999
  248.0709 32645 69
  249.1002 9246.1 19
  261.1023 5007.2 10
  263.1177 2431.6 5
  265.0974 128693 274
  266.103 3308.1 7
  275.1143 5302.5 11
  290.1373 2223.5 4
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