MassBank Record: LU077302

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1-Amino-2-methylanthraquinone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: LU077302
RECORD_TITLE: 1-Amino-2-methylanthraquinone; LC-ESI-QFT; MS2; CE: 30; 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 773
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9611
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9608

CH$NAME: 1-Amino-2-methylanthraquinone
CH$NAME: 1-amino-2-methylanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11NO2
CH$EXACT_MASS: 237.0790
CH$SMILES: CC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1N
CH$IUPAC: InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
CH$LINK: CAS 82-28-0
CH$LINK: CHEBI 82382
CH$LINK: KEGG C19320
CH$LINK: PUBCHEM CID:6702
CH$LINK: INCHIKEY ZLCUIOWQYBYEBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6447

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1793036.75
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$SPLASH: splash10-000i-0090000000-497049099c3f77c0a576
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0334 C7H5O+ 1 105.0335 -0.5
  160.0392 C9H6NO2+ 1 160.0393 -0.37
  223.0627 C14H9NO2+ 1 223.0628 -0.31
  238.0863 C15H12NO2+ 1 238.0863 0.33
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  105.0334 3630.3 1
  160.0392 3001.2 1
  223.0627 8817.2 4
  238.0863 1979803.4 999
//