ACCESSION: MSBNK-Eawag-EQ01125902
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000i-0093000000-3ea8593b72176eda8e41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0287 C3H4NO+ 1 70.0287 -1.26
  114.0549 C5H8NO2+ 1 114.055 -0.43
  165.0544 C9H9O3+ 1 165.0546 -1.07
  285.0922 C17H14FO3+ 2 285.0921 0.15
  372.1606 C21H23FNO4+ 1 372.1606 0.14
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0287 754180.2 4
  114.0549 5933587.5 38
  165.0544 3500418.2 22
  285.0922 152610944 999
  372.1606 57496364 376
//