MassBank Record: LU053055

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1,4-Diaminoanthraquinone; 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: LU053055
RECORD_TITLE: 1,4-Diaminoanthraquinone; 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 530
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 4334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4329

CH$NAME: 1,4-Diaminoanthraquinone
CH$NAME: 1,4-diaminoanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N2O2
CH$EXACT_MASS: 238.0742
CH$SMILES: NC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
CH$LINK: CAS 128-95-0
CH$LINK: PUBCHEM CID:31420
CH$LINK: INCHIKEY FBMQNRKSAWNXBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29150

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 16.458 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 275.8488
MS$FOCUSED_ION: PRECURSOR_M/Z 237.067
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 430075.7744141
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$SPLASH: splash10-0a4r-0190000000-ff2f09f011694686d796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.0405 C12H6NO2- 1 196.0404 0.39
  208.0404 C13H6NO2- 1 208.0404 -0.06
  209.0483 C13H7NO2- 1 209.0482 0.39
  210.0564 C13H8NO2- 1 210.0561 1.86
  220.0403 C14H6NO2- 1 220.0404 -0.34
  236.0599 C14H8N2O2- 1 236.0591 3.26
  237.0671 C14H9N2O2- 1 237.067 0.74
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  196.0405 7458.4 555
  208.0404 1902.3 141
  209.0483 13417.6 999
  210.0564 5803.3 432
  220.0403 5602.4 417
  236.0599 3148.2 234
  237.0671 4547.9 338
//