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MassBank Record: MSBNK-LCSB-LU042554

2,7-Acetylaminofluorene; 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-LU042554
RECORD_TITLE: 2,7-Acetylaminofluorene; 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 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 3704
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3702
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 5955762.033203
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$SPLASH: splash10-000l-0890000000-a7f6f58e6350a8a7ef0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0819 C12H10N- 1 168.0819 0.4
  193.0772 C13H9N2- 1 193.0771 0.35
  194.085 C13H10N2- 1 194.0849 0.21
  195.0928 C13H11N2- 1 195.0928 0.22
  209.0846 C14H11NO- 1 209.0846 -0.1
  210.0925 C14H12NO- 1 210.0924 0.5
  219.0926 C15H11N2- 1 219.0928 -0.57
  220.0644 C14H8N2O- 1 220.0642 0.66
  220.0768 C15H10NO- 1 220.0768 0.23
  221.0721 C14H9N2O- 1 221.072 0.46
  236.0956 C15H12N2O- 1 236.0955 0.36
  237.1034 C15H13N2O- 1 237.1033 0.3
  238.0878 C15H12NO2- 1 238.0874 1.67
  261.1032 C17H13N2O- 1 261.1033 -0.66
  263.0826 C16H11N2O2- 1 263.0826 -0.13
  279.114 C17H15N2O2- 1 279.1139 0.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  168.0819 129205.7 177
  193.0772 93317.4 128
  194.085 726758.7 999
  195.0928 486909.7 669
  209.0846 5230.4 7
  210.0925 215969.2 296
  219.0926 6622.9 9
  220.0644 7791.6 10
  220.0768 7612.3 10
  221.0721 242045.1 332
  236.0956 311510.9 428
  237.1034 677984.8 931
  238.0878 4560.7 6
  261.1032 7765.6 10
  263.0826 45110.5 62
  279.114 42821.2 58
//

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