ACCESSION: MSBNK-Eawag-EQ01108404
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-001i-0900000000-b09e437e4d2d0d6a786a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0541 C9H7+ 1 115.0542 -1.01
  141.0701 C11H9+ 1 141.0699 1.3
  155.0854 C12H11+ 1 155.0855 -0.7
  165.0698 C13H9+ 1 165.0699 -0.3
  166.0777 C13H10+ 1 166.0777 -0.28
  167.0728 C12H9N+ 1 167.073 -0.71
  180.0807 C13H10N+ 1 180.0808 -0.56
  181.0885 C13H11N+ 1 181.0886 -0.45
  182.0964 C13H12N+ 1 182.0964 -0.35
  183.0803 C13H11O+ 1 183.0804 -0.55
  206.0964 C15H12N+ 1 206.0964 0.01
  224.1069 C15H14NO+ 1 224.107 -0.53
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0541 1542610 12
  141.0701 1443980.1 11
  155.0854 1785824.4 14
  165.0698 30734216 253
  166.0777 1335072.5 11
  167.0728 6418706.5 52
  180.0807 9332570 77
  181.0885 9481164 78
  182.0964 120990296 999
  183.0803 5058182.5 41
  206.0964 2576646 21
  224.1069 3969489.8 32
//
