ACCESSION: MSBNK-Eawag-EQ01108409
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0j4r-2900000000-f6315c9de26bd97b8396
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.05
  53.0386 C4H5+ 1 53.0386 0.68
  62.0152 C5H2+ 1 62.0151 2.02
  63.0229 C5H3+ 1 63.0229 0.07
  65.0386 C5H5+ 1 65.0386 -0.25
  87.023 C7H3+ 1 87.0229 0.27
  89.0386 C7H5+ 1 89.0386 -0.1
  91.0543 C7H7+ 1 91.0542 1.14
  95.049 C6H7O+ 1 95.0491 -1.14
  102.0464 C8H6+ 1 102.0464 0.36
  113.0386 C9H5+ 1 113.0386 0.36
  115.0543 C9H7+ 1 115.0542 0.25
  128.0619 C10H8+ 1 128.0621 -0.84
  138.0464 C11H6+ 1 138.0464 -0.17
  139.0543 C11H7+ 1 139.0542 0.29
  140.0496 C10H6N+ 1 140.0495 0.66
  145.0647 C10H9O+ 1 145.0648 -0.79
  150.0464 C12H6+ 1 150.0464 0.08
  152.0621 C12H8+ 1 152.0621 0.03
  153.0698 C12H9+ 1 153.0699 -0.55
  163.0542 C13H7+ 1 163.0542 -0.43
  164.0618 C13H8+ 1 164.0621 -1.35
  165.0699 C13H9+ 1 165.0699 0.25
  166.0653 C12H8N+ 1 166.0651 1.02
  169.0647 C12H9O+ 1 169.0648 -0.81
  178.065 C13H8N+ 1 178.0651 -0.68
  180.0807 C13H10N+ 1 180.0808 -0.22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0229 856332.6 43
  53.0386 430975 21
  62.0152 1247217 62
  63.0229 4897529 246
  65.0386 2983130.8 150
  87.023 1570197.5 79
  89.0386 8384177 421
  91.0543 945598.4 47
  95.049 1568530 78
  102.0464 623748.5 31
  113.0386 2640190.5 132
  115.0543 15410248 775
  128.0619 2116260 106
  138.0464 735584.8 37
  139.0543 14812194 745
  140.0496 1469518.1 73
  145.0647 1315048.4 66
  150.0464 776921.3 39
  152.0621 16133099 811
  153.0698 3265975.8 164
  163.0542 19850234 999
  164.0618 3177604.2 159
  165.0699 5038246 253
  166.0653 788423.6 39
  169.0647 2844370.8 143
  178.065 325341 16
  180.0807 3056122.8 153
//
