ACCESSION: MSBNK-Eawag-EQ01125903
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11259

CH$NAME: Flumorph
CH$NAME: Fumalin
CH$NAME: 3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₂FNO₄
CH$EXACT_MASS: 371.1533
CH$SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)F)OC
CH$IUPAC: InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
CH$LINK: CAS 211867-47-9
CH$LINK: PUBCHEM CID:20056423
CH$LINK: INCHIKEY BKBSMMUEEAWFRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16738629

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401
AC$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 7.522 min

MS$FOCUSED_ION: BASE_PEAK 274.2527
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1606
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-000i-0590000000-ffe89633af6ae6d75387
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0287 C3H4NO+ 1 70.0287 -0.17
  109.0446 C7H6F+ 1 109.0448 -2.22
  114.055 C5H8NO2+ 1 114.055 0.3
  123.024 C7H4FO+ 1 123.0241 -0.33
  165.0546 C9H9O3+ 1 165.0546 -0.33
  226.0788 C15H11FO+ 1 226.0788 -0.05
  242.0734 C15H11FO2+ 2 242.0738 -1.62
  254.073 C16H11FO2+ 2 254.0738 -3.18
  257.0974 C16H14FO2+ 1 257.0972 0.58
  270.0682 C16H11FO3+ 2 270.0687 -1.67
  285.0923 C17H14FO3+ 2 285.0921 0.37
  372.161 C21H23FNO4+ 1 372.1606 1.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0287 6044034.5 65
  109.0446 697933 7
  114.055 8006781 86
  123.024 9967439 107
  165.0546 45080568 485
  226.0788 1029350.8 11
  242.0734 2222529.5 23
  254.073 1116383.1 12
  257.0974 11309625 121
  270.0682 1163300.5 12
  285.0923 92800592 999
  372.161 990566.9 10
//