ACCESSION: MSBNK-Eawag-EQ01108408
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-02t9-0900000000-a6ba8ca0c6d529649728
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.37
  53.0386 C4H5+ 1 53.0386 -0.18
  54.0338 C3H4N+ 1 54.0338 -0.98
  62.0151 C5H2+ 1 62.0151 -0.5
  63.0229 C5H3+ 1 63.0229 -0.54
  65.0385 C5H5+ 1 65.0386 -0.83
  87.023 C7H3+ 1 87.0229 1.24
  89.0386 C7H5+ 1 89.0386 -0.27
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.9
  102.0464 C8H6+ 1 102.0464 -0.02
  113.0384 C9H5+ 1 113.0386 -1.46
  114.0464 C9H6+ 1 114.0464 -0.33
  115.0542 C9H7+ 1 115.0542 -0.48
  126.0464 C10H6+ 1 126.0464 -0.17
  127.054 C10H7+ 1 127.0542 -2.01
  128.0621 C10H8+ 1 128.0621 0.35
  138.0463 C11H6+ 1 138.0464 -0.94
  139.0542 C11H7+ 1 139.0542 -0.26
  140.0496 C10H6N+ 1 140.0495 1.2
  140.062 C11H8+ 1 140.0621 -0.23
  141.0694 C11H9+ 1 141.0699 -3.46
  145.0649 C10H9O+ 1 145.0648 0.78
  152.062 C12H8+ 1 152.0621 -0.48
  153.0698 C12H9+ 1 153.0699 -0.45
  154.0649 C11H8N+ 1 154.0651 -1.5
  163.0541 C13H7+ 1 163.0542 -0.81
  164.0619 C13H8+ 1 164.0621 -1.07
  165.0698 C13H9+ 1 165.0699 -0.67
  166.065 C12H8N+ 1 166.0651 -0.54
  167.0729 C12H9N+ 1 167.073 -0.07
  168.0568 C12H8O+ 1 168.057 -1.11
  169.0647 C12H9O+ 1 169.0648 -0.81
  178.0648 C13H8N+ 1 178.0651 -1.79
  180.0806 C13H10N+ 1 180.0808 -1.06
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0229 306101.3 13
  53.0386 593659.9 26
  54.0338 569411.8 25
  62.0151 334908.7 14
  63.0229 2308384.8 102
  65.0385 1370597.5 60
  87.023 556001.6 24
  89.0386 3203509 142
  91.0542 1398187.6 62
  95.0491 935733.4 41
  102.0464 330619.2 14
  113.0384 914728 40
  114.0464 275073.8 12
  115.0542 22478772 999
  126.0464 742406.3 32
  127.054 860056.2 38
  128.0621 2238301.8 99
  138.0463 367546.2 16
  139.0542 19752906 877
  140.0496 1143733.9 50
  140.062 2399745.2 106
  141.0694 823293 36
  145.0649 1323424.6 58
  152.062 13227558 587
  153.0698 7857995.5 349
  154.0649 395475.8 17
  163.0541 17521094 778
  164.0619 9939249 441
  165.0698 21725726 965
  166.065 2892312.5 128
  167.0729 1695012.4 75
  168.0568 4567069.5 202
  169.0647 1573903.8 69
  178.0648 493818.5 21
  180.0806 18056958 802
//
