ACCESSION: MSBNK-Eawag-EQ01125907
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0089-3900000000-9b4539b52de6ac967e77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.09
53.0386 C4H5+ 1 53.0386 0.91
65.0386 C5H5+ 1 65.0386 0.79
66.0463 C5H6+ 1 66.0464 -0.91
69.0333 C4H5O+ 1 69.0335 -2.58
70.0287 C3H4NO+ 1 70.0287 -0.17
75.0231 C6H3+ 1 75.0229 1.81
77.0385 C6H5+ 1 77.0386 -0.84
79.0541 C6H7+ 1 79.0542 -1.89
83.0292 C5H4F+ 1 83.0292 0.57
89.0388 C7H5+ 1 89.0386 1.97
92.0257 C6H4O+ 1 92.0257 0.89
94.0412 C6H6O+ 1 94.0413 -0.79
95.0293 C6H4F+ 1 95.0292 1.63
95.0496 C6H7O+ 1 95.0491 4.39
107.0127 C6H3O2+ 1 107.0128 -0.7
109.0447 C7H6F+ 1 109.0448 -1.17
109.0647 C7H9O+ 1 109.0648 -1.08
113.0399 C6H6FO+ 1 113.0397 1.25
121.0283 C7H5O2+ 1 121.0284 -0.47
122.0364 C7H6O2+ 1 122.0362 1.61
123.0241 C7H4FO+ 1 123.0241 0.16
133.0448 C9H6F+ 1 133.0448 0.07
145.0455 C10H6F+ 1 145.0448 4.68
151.0542 C12H7+ 1 151.0542 -0.21
152.0621 C12H8+ 1 152.0621 0.31
157.0451 C11H6F+ 1 157.0448 2.05
165.0697 C13H9+ 1 165.0699 -0.78
169.0451 C12H6F+ 1 169.0448 1.76
170.0526 C12H7F+ 1 170.0526 -0.3
171.0605 C12H8F+ 1 171.0605 0.43
175.0541 C14H7+ 1 175.0542 -0.89
176.0619 C14H8+ 1 176.0621 -0.78
177.0701 C14H9+ 1 177.0699 1.13
181.0453 C13H6F+ 1 181.0448 2.63
182.053 C13H7F+ 1 182.0526 1.96
183.0604 C13H8F+ 1 183.0605 -0.04
184.0683 C13H9F+ 1 184.0683 -0.02
194.0527 C14H7F+ 1 194.0526 0.52
195.061 C14H8F+ 1 195.0605 3.03
196.0683 C14H9F+ 1 196.0683 0
199.0557 C13H8FO+ 1 199.0554 1.77
211.055 C14H8FO+ 2 211.0554 -1.93
225.0717 C15H10FO+ 1 225.071 3.12
227.0506 C14H8FO2+ 1 227.0503 1.41
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
51.023 1248591.6 46
53.0386 1316727 49
65.0386 1224495.6 45
66.0463 4755291.5 177
69.0333 493386.4 18
70.0287 5388996 200
75.0231 1019320.8 37
77.0385 5452665.5 203
79.0541 1923137.8 71
83.0292 2734587.8 101
89.0388 448967.3 16
92.0257 1645009.4 61
94.0412 2653674 98
95.0293 1942749 72
95.0496 916326.7 34
107.0127 921783.6 34
109.0447 5322159 198
109.0647 482892.8 17
113.0399 1266062.6 47
121.0283 2506420.5 93
122.0364 1945986.5 72
123.0241 2120466.2 79
133.0448 656817.2 24
145.0455 505853.3 18
151.0542 1494712.1 55
152.0621 533240.6 19
157.0451 720388 26
165.0697 4763175 177
169.0451 596450.2 22
170.0526 13124555 489
171.0605 5953727 221
175.0541 787132 29
176.0619 1468681.5 54
177.0701 635462 23
181.0453 1002771.1 37
182.053 1342489 50
183.0604 26802688 999
184.0683 399666.1 14
194.0527 1185851.6 44
195.061 1458468.2 54
196.0683 4401385.5 164
199.0557 1692509.8 63
211.055 3270584.5 121
225.0717 775126.5 28
227.0506 645395.1 24
//
