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MassBank Record: MSBNK-LCSB-LU063304

2-Aminoanthraquinone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU063304
RECORD_TITLE: 2-Aminoanthraquinone; LC-ESI-QFT; MS2; CE: 60; 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 7993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2886728.75
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$SPLASH: splash10-00kb-0920000000-4f66e2f3e10152c4d7ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.3
  55.0178 C3H3O+ 1 55.0178 -0.24
  65.0386 C5H5+ 1 65.0386 1.04
  68.9971 C3HO2+ 1 68.9971 -0.31
  77.0386 C6H5+ 1 77.0386 0.26
  79.0179 C5H3O+ 1 79.0178 0.48
  79.0542 C6H7+ 1 79.0542 0.08
  91.0541 C7H7+ 1 91.0542 -1.16
  93.07 C7H9+ 1 93.0699 1.7
  95.0491 C6H7O+ 1 95.0491 -0.38
  115.0541 C9H7+ 1 115.0542 -0.74
  127.0542 C10H7+ 1 127.0542 -0.56
  128.0619 C10H8+ 1 128.0621 -1.01
  129.0698 C10H9+ 1 129.0699 -0.5
  130.0289 C8H4NO+ 1 130.0287 1.49
  130.0653 C9H8N+ 1 130.0651 1.07
  140.0495 C10H6N+ 1 140.0495 0.09
  141.0699 C11H9+ 1 141.0699 -0.02
  142.0654 C10H8N+ 1 142.0651 1.74
  144.0446 C9H6NO+ 1 144.0444 1.28
  145.0648 C10H9O+ 1 145.0648 0.11
  151.0545 C12H7+ 1 151.0542 1.87
  152.062 C12H8+ 1 152.0621 -0.53
  153.0574 C11H7N+ 1 153.0573 0.81
  153.0699 C12H9+ 1 153.0699 0.09
  154.0652 C11H8N+ 1 154.0651 0.43
  155.0491 C11H7O+ 1 155.0491 -0.3
  155.0729 C11H9N+ 1 155.073 -0.54
  166.0648 C12H8N+ 1 166.0651 -1.77
  167.073 C12H9N+ 1 167.073 0.36
  168.0808 C12H10N+ 1 168.0808 0.1
  169.0648 C12H9O+ 1 169.0648 0.06
  170.0599 C11H8NO+ 1 170.06 -0.98
  171.0677 C11H9NO+ 1 171.0679 -0.87
  177.0574 C13H7N+ 1 177.0573 0.74
  178.0651 C13H8N+ 1 178.0651 -0.1
  179.0731 C13H9N+ 1 179.073 1.02
  180.0567 C13H8O+ 1 180.057 -1.65
  180.0808 C13H10N+ 1 180.0808 0.02
  181.0649 C13H9O+ 1 181.0648 0.57
  182.0603 C12H8NO+ 1 182.06 1.36
  183.0681 C12H9NO+ 1 183.0679 1.37
  188.0707 C11H10NO2+ 1 188.0706 0.58
  194.0607 C13H8NO+ 1 194.06 3.55
  195.068 C13H9NO+ 1 195.0679 0.74
  196.0758 C13H10NO+ 1 196.0757 0.37
  197.0597 C13H9O2+ 1 197.0597 0.11
  199.063 C12H9NO2+ 1 199.0628 0.86
  206.0603 C14H8NO+ 1 206.06 1.4
  207.0679 C14H9NO+ 1 207.0679 0.1
  211.0629 C13H9NO2+ 1 211.0628 0.6
  223.0628 C14H9NO2+ 1 223.0628 0.2
  224.0706 C14H10NO2+ 1 224.0706 -0.05
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0386 2331.7 1
  55.0178 13470 6
  65.0386 6217.3 2
  68.9971 35632.2 17
  77.0386 2516.3 1
  79.0179 8339.1 3
  79.0542 3254.9 1
  91.0541 3277.2 1
  93.07 2606.7 1
  95.0491 6001.4 2
  115.0541 16320.7 7
  127.0542 3742.2 1
  128.0619 4260.2 2
  129.0698 9900.9 4
  130.0289 5359.6 2
  130.0653 8886 4
  140.0495 2499.7 1
  141.0699 155140.4 74
  142.0654 6579.7 3
  144.0446 9136.8 4
  145.0648 2907.4 1
  151.0545 12174.3 5
  152.062 23377.8 11
  153.0574 11874.6 5
  153.0699 23309.9 11
  154.0652 38162 18
  155.0491 8280.4 3
  155.0729 34402.7 16
  166.0648 4285.4 2
  167.073 355015.2 169
  168.0808 633048.9 303
  169.0648 223589 107
  170.0599 11681.5 5
  171.0677 2469.9 1
  177.0574 28682.4 13
  178.0651 176163.3 84
  179.0731 12599.1 6
  180.0567 3557 1
  180.0808 6481.4 3
  181.0649 6428.4 3
  182.0603 6241.5 2
  183.0681 5651.5 2
  188.0707 3399.3 1
  194.0607 4742.5 2
  195.068 28096.4 13
  196.0758 2086623.1 999
  197.0597 298215.1 142
  199.063 5639.6 2
  206.0603 14911.4 7
  207.0679 149082.9 71
  211.0629 9193.4 4
  223.0628 228212.1 109
  224.0706 635531.2 304
//

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