ACCESSION: MSBNK-LCSB-LU063303
RECORD_TITLE: 2-Aminoanthraquinone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 633
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 8029
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8026
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Aminoanthraquinone
CH$NAME: 2-aminoanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₉NO₂
CH$EXACT_MASS: 223.0633
CH$SMILES: NC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1
CH$IUPAC: InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
CH$LINK: CAS 117-79-3
CH$LINK: CHEBI 34258
CH$LINK: KEGG C14444
CH$LINK: PUBCHEM CID:8341
CH$LINK: INCHIKEY XOGPDSATLSAZEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8038

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 15.327 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 224.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3710817.09375
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$SPLASH: splash10-00dj-0690000000-d5b2d4d18a315eae7bfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.36
  68.9971 C3HO2+ 1 68.9971 -0.2
  93.07 C7H9+ 1 93.0699 0.96
  129.0701 C10H9+ 1 129.0699 1.86
  141.0696 C11H9+ 1 141.0699 -2.29
  152.0623 C12H8+ 1 152.0621 1.78
  153.0702 C12H9+ 1 153.0699 1.89
  154.0651 C11H8N+ 1 154.0651 0.03
  155.0731 C11H9N+ 1 155.073 1.04
  167.0731 C12H9N+ 1 167.073 0.9
  168.0808 C12H10N+ 1 168.0808 0.28
  169.0649 C12H9O+ 1 169.0648 0.69
  178.0651 C13H8N+ 1 178.0651 -0.02
  179.0732 C13H9N+ 1 179.073 1.62
  180.0809 C13H10N+ 1 180.0808 0.95
  181.0648 C13H9O+ 1 181.0648 0.32
  195.0681 C13H9NO+ 1 195.0679 1.21
  196.0758 C13H10NO+ 1 196.0757 0.45
  197.0597 C13H9O2+ 1 197.0597 0.19
  206.0598 C14H8NO+ 1 206.06 -1.34
  207.068 C14H9NO+ 1 207.0679 0.61
  211.0627 C13H9NO2+ 1 211.0628 -0.48
  223.0629 C14H9NO2+ 1 223.0628 0.47
  224.0706 C14H10NO2+ 1 224.0706 0.02
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0179 3305.5 1
  68.9971 5637.1 2
  93.07 4060.6 1
  129.0701 3667.1 1
  141.0696 13450.7 4
  152.0623 4717.8 1
  153.0702 11742.3 4
  154.0651 10406.9 3
  155.0731 8843.9 3
  167.0731 31311.7 11
  168.0808 173348.4 63
  169.0649 36513.1 13
  178.0651 44488.1 16
  179.0732 3683.7 1
  180.0809 5471 1
  181.0648 2988 1
  195.0681 7902.4 2
  196.0758 1757428.4 638
  197.0597 208740.7 75
  206.0598 7218.1 2
  207.068 115649.9 42
  211.0627 3374.7 1
  223.0629 161664 58
  224.0706 2747993.2 999
//