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MassBank Record: MSBNK-LCSB-LU042556

2,7-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU042556
RECORD_TITLE: 2,7-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 90; 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 3700
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3699
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5978035.202881
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$SPLASH: splash10-0006-0920000000-7038b9f9dfc3c313eaaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0661 C12H8N- 1 166.0662 -0.55
  168.082 C12H10N- 1 168.0819 1.04
  178.0663 C13H8N- 1 178.0662 0.2
  179.0741 C13H9N- 1 179.074 0.56
  180.0695 C12H8N2- 1 180.0693 0.93
  193.0771 C13H9N2- 1 193.0771 0.12
  194.0849 C13H10N2- 1 194.0849 -0.11
  195.0928 C13H11N2- 1 195.0928 -0.01
  205.0769 C14H9N2- 1 205.0771 -1.22
  207.0562 C13H7N2O- 1 207.0564 -0.99
  210.0921 C14H12NO- 1 210.0924 -1.68
  218.0856 C15H10N2- 1 218.0849 3.12
  219.0934 C15H11N2- 1 219.0928 3.05
  220.0644 C14H8N2O- 1 220.0642 0.79
  221.0722 C14H9N2O- 1 221.072 0.52
  236.0957 C15H12N2O- 1 236.0955 0.61
  237.1032 C15H13N2O- 1 237.1033 -0.54
  263.0832 C16H11N2O2- 1 263.0826 2.3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  166.0661 14680.5 102
  168.082 32451.9 226
  178.0663 2381.7 16
  179.0741 3998.5 27
  180.0695 3599.4 25
  193.0771 142973.5 999
  194.0849 113217.5 791
  195.0928 47876.2 334
  205.0769 4991.5 34
  207.0562 2886.7 20
  210.0921 4658 32
  218.0856 2158.3 15
  219.0934 1800.1 12
  220.0644 18754.6 131
  221.0722 58073.8 405
  236.0957 7272.3 50
  237.1032 3871.1 27
  263.0832 1878.7 13
//

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