ACCESSION: MSBNK-Eawag-EQ01125904
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-1950000000-f65c2832fedbd5b036e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0287 C3H4NO+ 1 70.0287 0.05
  109.0448 C7H6F+ 1 109.0448 -0.05
  114.055 C5H8NO2+ 1 114.055 -0.03
  121.0448 C8H6F+ 1 121.0448 -0.25
  122.0362 C7H6O2+ 1 122.0362 -0.39
  123.0241 C7H4FO+ 1 123.0241 -0.09
  137.0596 C8H9O2+ 1 137.0597 -0.89
  165.0545 C9H9O3+ 1 165.0546 -0.61
  183.06 C13H8F+ 1 183.0605 -2.37
  199.0554 C13H8FO+ 1 199.0554 0.24
  211.0553 C14H8FO+ 1 211.0554 -0.41
  213.0715 C14H10FO+ 1 213.071 2.27
  214.0792 C14H11FO+ 1 214.0788 1.49
  225.0709 C15H10FO+ 2 225.071 -0.41
  226.0789 C15H11FO+ 1 226.0788 0.42
  227.0505 C14H8FO2+ 1 227.0503 0.81
  241.0667 C15H10FO2+ 1 241.0659 3.11
  242.0738 C15H11FO2+ 2 242.0738 0.27
  254.0734 C16H11FO2+ 2 254.0738 -1.32
  257.0973 C16H14FO2+ 2 257.0972 0.35
  270.0686 C16H11FO3+ 2 270.0687 -0.43
  285.0924 C17H14FO3+ 2 285.0921 0.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.0287 10191276 173
  109.0448 4897281 83
  114.055 3932417.8 66
  121.0448 425154.6 7
  122.0362 594193.5 10
  123.0241 16047586 273
  137.0596 1286225.1 21
  165.0545 58647768 999
  183.06 645343.6 10
  199.0554 1958897.9 33
  211.0553 865890.3 14
  213.0715 1367703.6 23
  214.0792 838963.6 14
  225.0709 671973.2 11
  226.0789 9012606 153
  227.0505 3067868.8 52
  241.0667 1817959.5 30
  242.0738 11177555 190
  254.0734 1874518.1 31
  257.0973 10999991 187
  270.0686 1405142.4 23
  285.0924 10609857 180
//