ACCESSION: MSBNK-Eawag-EQ309451
RECORD_TITLE: Flurenol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3094

CH$NAME: Flurenol
CH$NAME: 9-Hydroxyfluorene-9-carboxylic acid
CH$NAME: 9-hydroxy-9-fluorenecarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₀O₃
CH$EXACT_MASS: 226.06299
CH$SMILES: O=C(O)C3(O)c1ccccc1c2c3cccc2
CH$IUPAC: InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)
CH$LINK: CAS 467-69-6
CH$LINK: PUBCHEM CID:10087
CH$LINK: INCHIKEY GXAMYUGOODKVRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9685
CH$LINK: COMPTOX DTXSID0075029

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0452
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03dj-0970000000-602efdeef816588731b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.988 CHO4- 1 76.988 -0.29
  141.071 C11H9- 1 141.071 0.47
  169.0659 C12H9O- 1 169.0659 -0.11
  180.058 C13H8O- 1 180.0581 -0.3
  181.0659 C13H9O- 1 181.0659 0.06
  184.0533 C12H8O2- 1 184.053 1.97
  185.0607 C12H9O2- 1 185.0608 -0.5
  195.0451 C13H7O2- 1 195.0452 -0.53
  213.0556 C13H9O3- 1 213.0557 -0.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.988 807 2
  141.071 3236.7 9
  169.0659 50813.5 151
  180.058 26863.2 80
  181.0659 29202 87
  184.0533 908.6 2
  185.0607 29981.2 89
  195.0451 284665.8 849
  213.0556 334651.8 999
//