ACCESSION: MSBNK-Eawag-EQ01125906
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00di-2930000000-fc520b85399fcfee1dfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.9
53.0387 C4H5+ 1 53.0386 1.77
65.0386 C5H5+ 1 65.0386 0.44
66.0465 C5H6+ 1 66.0464 0.94
70.0287 C3H4NO+ 1 70.0287 -0.5
77.0386 C6H5+ 1 77.0386 -0.34
79.0542 C6H7+ 1 79.0542 -0.64
81.07 C6H9+ 1 81.0699 1.45
83.0292 C5H4F+ 1 83.0292 0.2
92.0257 C6H4O+ 1 92.0257 -0.11
94.0412 C6H6O+ 1 94.0413 -0.79
95.0295 C6H4F+ 1 95.0292 3.88
95.0491 C6H7O+ 1 95.0491 0.05
109.0448 C7H6F+ 1 109.0448 -0.19
109.0646 C7H9O+ 1 109.0648 -1.64
113.04 C6H6FO+ 1 113.0397 2.06
121.0286 C7H5O2+ 1 121.0284 1.36
121.0453 C8H6F+ 1 121.0448 4.29
122.0363 C7H6O2+ 1 122.0362 0.92
123.0242 C7H4FO+ 1 123.0241 0.72
137.0597 C8H9O2+ 1 137.0597 0.11
150.0311 C8H6O3+ 1 150.0311 -0.04
155.0705 C8H11O3+ 1 155.0703 1.7
165.0547 C9H9O3+ 1 165.0546 0.22
165.0695 C13H9+ 1 165.0699 -2.44
170.0527 C12H7F+ 1 170.0526 0.69
171.0606 C12H8F+ 1 171.0605 0.78
176.0619 C14H8+ 1 176.0621 -1.13
177.0701 C14H9+ 1 177.0699 1.13
182.0528 C13H7F+ 1 182.0526 0.87
183.0604 C13H8F+ 1 183.0605 -0.12
184.0682 C13H9F+ 1 184.0683 -0.52
185.0758 C13H10F+ 1 185.0761 -1.57
195.0608 C14H8F+ 1 195.0605 1.78
196.0681 C14H9F+ 1 196.0683 -0.78
197.0762 C14H10F+ 1 197.0761 0.25
199.0554 C13H8FO+ 1 199.0554 0.39
211.0554 C14H8FO+ 1 211.0554 -0.05
212.0626 C14H9FO+ 2 212.0632 -2.63
213.0713 C14H10FO+ 1 213.071 1.12
226.0791 C15H11FO+ 1 226.0788 0.96
227.0507 C14H8FO2+ 1 227.0503 1.95
242.0737 C15H11FO2+ 2 242.0738 -0.36
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
51.0228 366278.2 32
53.0387 1254244.1 109
65.0386 445797 38
66.0465 1721627 150
70.0287 10874396 951
77.0386 3450488.5 301
79.0542 4154360.8 363
81.07 394112.8 34
83.0292 416890 36
92.0257 499555.8 43
94.0412 2640874.5 231
95.0295 857792.4 75
95.0491 836891.9 73
109.0448 9586924 838
109.0646 2060308 180
113.04 985144.7 86
121.0286 1149819.8 100
121.0453 433715.4 37
122.0363 4686222 409
123.0242 10052987 879
137.0597 3960122.2 346
150.0311 474249.7 41
155.0705 827827.8 72
165.0547 10211184 893
165.0695 2382782 208
170.0527 1555986.4 136
171.0606 6389077 558
176.0619 590630.7 51
177.0701 855186.4 74
182.0528 391706 34
183.0604 11090187 970
184.0682 544808.4 47
185.0758 1939326.8 169
195.0608 1037402.5 90
196.0681 3816464.8 333
197.0762 1331922.8 116
199.0554 8974744 785
211.0554 11419812 999
212.0626 2375328.8 207
213.0713 2304956 201
226.0791 6790289.5 594
227.0507 6080892 531
242.0737 1981257.4 173
//
