ACCESSION: MSBNK-Eawag-EQ01108405
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-00lr-0900000000-87a78876b9e7ecf2e0ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.44
  115.0542 C9H7+ 1 115.0542 0.19
  141.0699 C11H9+ 1 141.0699 0.44
  153.0697 C12H9+ 1 153.0699 -0.95
  155.0856 C12H11+ 1 155.0855 0.48
  165.0699 C13H9+ 1 165.0699 0.16
  166.0777 C13H10+ 1 166.0777 -0.01
  167.073 C12H9N+ 1 167.073 0.03
  180.0807 C13H10N+ 1 180.0808 -0.22
  181.0886 C13H11N+ 1 181.0886 -0.11
  182.0965 C13H12N+ 1 182.0964 0.15
  183.0805 C13H11O+ 1 183.0804 0.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  54.0338 711379.6 10
  115.0542 3834871.8 55
  141.0699 3385982.2 49
  153.0697 1411258.1 20
  155.0856 2948800.5 42
  165.0699 68768832 999
  166.0777 4047646.8 58
  167.073 16645961 241
  180.0807 18842484 273
  181.0886 19949890 289
  182.0965 50274424 730
  183.0805 4683958.5 68
//
