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MassBank Record: MSBNK-LCSB-LU042555

2,7-Acetylaminofluorene; 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: MSBNK-LCSB-LU042555
RECORD_TITLE: 2,7-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 75; 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 425
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3693
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3691
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,7-Acetylaminofluorene
CH$NAME: 2,7-Diacetamidofluorene
CH$NAME: N-(7-acetamido-9H-fluoren-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16N2O2
CH$EXACT_MASS: 280.1212
CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC(NC(C)=O)=C3)=C1
CH$IUPAC: InChI=1S/C17H16N2O2/c1-10(20)18-14-3-5-16-12(8-14)7-13-9-15(19-11(2)21)4-6-17(13)16/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,19,21)
CH$LINK: CAS 304-28-9
CH$LINK: PUBCHEM CID:9352
CH$LINK: INCHIKEY XBZBRCVCSVLJJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8986

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 14.559 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1139
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5959005.049316
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$SPLASH: splash10-0006-0940000000-f5bdbc932ef394966e90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0661 C12H8N- 1 166.0662 -0.55
  168.0819 C12H10N- 1 168.0819 0.31
  178.0668 C13H8N- 1 178.0662 3.37
  179.074 C13H9N- 1 179.074 -0.04
  180.0692 C12H8N2- 1 180.0693 -0.51
  193.0771 C13H9N2- 1 193.0771 -0.04
  194.0849 C13H10N2- 1 194.0849 -0.03
  195.0927 C13H11N2- 1 195.0928 -0.17
  205.0775 C14H9N2- 1 205.0771 2.05
  207.0566 C13H7N2O- 1 207.0564 0.85
  210.0925 C14H12NO- 1 210.0924 0.13
  218.0847 C15H10N2- 1 218.0849 -1.01
  219.0929 C15H11N2- 1 219.0928 0.4
  220.0646 C14H8N2O- 1 220.0642 1.83
  220.0763 C15H10NO- 1 220.0768 -2.2
  221.0721 C14H9N2O- 1 221.072 0.11
  236.0955 C15H12N2O- 1 236.0955 0.03
  237.1034 C15H13N2O- 1 237.1033 0.36
  261.103 C17H13N2O- 1 261.1033 -1.12
  263.082 C16H11N2O2- 1 263.0826 -2.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  166.0661 5749.8 13
  168.0819 96309.6 227
  178.0668 2965.9 6
  179.074 5732.4 13
  180.0692 2550.4 6
  193.0771 206642.6 487
  194.0849 423602.4 999
  195.0927 217960 514
  205.0775 2316 5
  207.0566 4717.2 11
  210.0925 49793.1 117
  218.0847 2740.8 6
  219.0929 7434.3 17
  220.0646 16041.8 37
  220.0763 3454.2 8
  221.0721 181351.6 427
  236.0955 82720 195
  237.1034 73025.2 172
  261.103 2201.9 5
  263.082 17537.6 41
//

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