ACCESSION: MSBNK-Eawag-EQ01108406
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11084
CH$NAME: 2-Acetylaminofluorene
CH$NAME: N-(9H-fluoren-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13NO
CH$EXACT_MASS: 223.099714
CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1
CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
CH$LINK: CAS 53-96-3
CH$LINK: CHEBI 17356
CH$LINK: KEGG C02778
CH$LINK: PUBCHEM CID:5897
CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5686
AC$INSTRUMENT: Q Exactive Plus
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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min
MS$FOCUSED_ION: BASE_PEAK 224.107
MS$FOCUSED_ION: PRECURSOR_M/Z 224.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0159-0900000000-afb28978d6db880125f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.35
  115.0543 C9H7+ 1 115.0542 0.58
  129.0701 C10H9+ 1 129.0699 1.67
  141.07 C11H9+ 1 141.0699 1.09
  153.0698 C12H9+ 1 153.0699 -0.25
  155.0856 C12H11+ 1 155.0855 0.28
  164.0619 C13H8+ 1 164.0621 -1.07
  165.0699 C13H9+ 1 165.0699 0.25
  166.0777 C13H10+ 1 166.0777 -0.28
  167.073 C12H9N+ 1 167.073 0.12
  180.0808 C13H10N+ 1 180.0808 0.04
  181.0886 C13H11N+ 1 181.0886 -0.11
  182.0965 C13H12N+ 1 182.0964 0.15
  183.0806 C13H11O+ 1 183.0804 1.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  54.0339 1055554.2 11
  115.0543 5696268 62
  129.0701 1229736.4 13
  141.07 4422820 48
  153.0698 2986659.8 32
  155.0856 2663802.2 29
  164.0619 2122539.5 23
  165.0699 91507136 999
  166.0777 3852475.5 42
  167.073 19780392 215
  180.0808 26859146 293
  181.0886 20427612 223
  182.0965 12810162 139
  183.0806 1881359.5 20
//
