ACCESSION: MSBNK-Eawag-EQ01125905
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-01di-2940000000-b9700ee11edf91308924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.84
66.0465 C5H6+ 1 66.0464 0.83
70.0287 C3H4NO+ 1 70.0287 -0.5
77.0385 C6H5+ 1 77.0386 -0.64
79.0541 C6H7+ 1 79.0542 -1.03
81.0699 C6H9+ 1 81.0699 0.88
94.0412 C6H6O+ 1 94.0413 -1.2
95.0292 C6H4F+ 1 95.0292 0.19
109.0448 C7H6F+ 1 109.0448 -0.4
114.055 C5H8NO2+ 1 114.055 0.17
121.0446 C8H6F+ 1 121.0448 -1.95
122.0361 C7H6O2+ 1 122.0362 -1.21
123.0241 C7H4FO+ 1 123.0241 0.22
137.0596 C8H9O2+ 1 137.0597 -0.56
147.0238 C9H4FO+ 1 147.0241 -1.72
150.0306 C8H6O3+ 1 150.0311 -3.8
155.0703 C8H11O3+ 1 155.0703 0.13
165.0543 C9H9O3+ 1 165.0546 -1.9
171.06 C12H8F+ 1 171.0605 -2.61
177.0699 C14H9+ 1 177.0699 0.27
183.0602 C13H8F+ 1 183.0605 -1.54
184.068 C13H9F+ 1 184.0683 -1.35
185.076 C13H10F+ 1 185.0761 -0.42
195.0607 C14H8F+ 1 195.0605 1.24
196.068 C14H9F+ 1 196.0683 -1.4
197.0762 C14H10F+ 1 197.0761 0.25
199.0552 C13H8FO+ 2 199.0554 -0.99
210.0472 C14H7FO+ 2 210.0475 -1.59
211.0554 C14H8FO+ 1 211.0554 0.09
212.0637 C14H9FO+ 1 212.0632 2.41
213.0706 C14H10FO+ 2 213.071 -2.03
214.079 C14H11FO+ 1 214.0788 0.92
225.0709 C15H10FO+ 2 225.071 -0.41
226.0788 C15H11FO+ 1 226.0788 0.02
227.0505 C14H8FO2+ 1 227.0503 0.81
241.0666 C15H10FO2+ 1 241.0659 2.73
242.0737 C15H11FO2+ 2 242.0738 -0.23
254.0742 C16H11FO2+ 1 254.0738 1.75
257.0976 C16H14FO2+ 1 257.0972 1.53
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0387 439695.8 12
66.0465 610030.9 18
70.0287 14310728 422
77.0385 1487239.6 43
79.0541 2570645 75
81.0699 675400.1 19
94.0412 999106.1 29
95.0292 501213 14
109.0448 8947753 264
114.055 1568564.1 46
121.0446 477238.9 14
122.0361 3384387.5 99
123.0241 14475333 427
137.0596 4925247.5 145
147.0238 511912.7 15
150.0306 578902.2 17
155.0703 670305.1 19
165.0543 33830548 999
171.06 1741766.9 51
177.0699 604876.7 17
183.0602 2994027.5 88
184.068 787718.7 23
185.076 1296710.6 38
195.0607 489210.1 14
196.068 2215988.8 65
197.0762 1061820.1 31
199.0552 6657909.5 196
210.0472 552299.5 16
211.0554 5737489 169
212.0637 1187562.9 35
213.0706 3228908.2 95
214.079 1123257 33
225.0709 1169739.5 34
226.0788 14059876 415
227.0505 6628619 195
241.0666 2113837.8 62
242.0737 8534052 252
254.0742 559351.4 16
257.0976 2349073.8 69
//
