ACCESSION: MSBNK-Eawag-EQ01125908
RECORD_TITLE: Flumorph; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0089-4900000000-3d15fdeb0f47cfce4db4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.25
51.0228 C4H3+ 1 51.0229 -2.13
53.0385 C4H5+ 1 53.0386 -1.76
55.0179 C3H3O+ 1 55.0178 1.66
57.0137 C3H2F+ 1 57.0135 3.57
63.023 C5H3+ 1 63.0229 0.49
64.0307 C5H4+ 1 64.0308 -1.06
65.0386 C5H5+ 1 65.0386 0.2
66.0463 C5H6+ 1 66.0464 -1.14
70.0286 C3H4NO+ 1 70.0287 -2.02
75.0228 C6H3+ 1 75.0229 -1.04
76.0306 C6H4+ 1 76.0308 -1.49
77.0386 C6H5+ 1 77.0386 0.25
79.018 C5H3O+ 1 79.0178 2.07
79.0541 C6H7+ 1 79.0542 -1.32
83.0291 C5H4F+ 1 83.0292 -0.99
89.0387 C7H5+ 1 89.0386 1.37
92.0255 C6H4O+ 1 92.0257 -1.52
94.0413 C6H6O+ 1 94.0413 0.27
95.0289 C6H4F+ 1 95.0292 -2.3
95.0493 C6H7O+ 1 95.0491 1.66
107.0128 C6H3O2+ 1 107.0128 0.23
109.0448 C7H6F+ 1 109.0448 -0.19
113.0402 C6H6FO+ 1 113.0397 4.42
121.0284 C7H5O2+ 1 121.0284 0.28
125.0388 C10H5+ 1 125.0386 2
133.0448 C9H6F+ 1 133.0448 -0.28
144.0369 C10H5F+ 1 144.037 -0.39
145.0449 C10H6F+ 1 145.0448 0.89
150.0465 C12H6+ 1 150.0464 0.59
152.0622 C12H8+ 1 152.0621 1.21
157.0448 C11H6F+ 1 157.0448 -0.28
163.0542 C13H7+ 1 163.0542 -0.34
165.07 C13H9+ 1 165.0699 0.61
168.0373 C12H5F+ 1 168.037 1.76
169.0447 C12H6F+ 1 169.0448 -0.68
170.0525 C12H7F+ 1 170.0526 -0.66
171.0603 C12H8F+ 1 171.0605 -1.09
174.0462 C14H6+ 1 174.0464 -1.34
175.0546 C14H7+ 2 175.0542 2.34
176.0623 C14H8+ 2 176.0621 1.64
181.0444 C13H6F+ 1 181.0448 -2.18
182.0528 C13H7F+ 1 182.0526 0.7
183.0605 C13H8F+ 1 183.0605 0.13
186.0472 C12H7FO+ 2 186.0475 -1.67
187.0559 C12H8FO+ 1 187.0554 2.68
194.0517 C14H7F+ 1 194.0526 -4.59
195.0601 C14H8F+ 1 195.0605 -1.58
196.0683 C14H9F+ 1 196.0683 -0.08
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.015 474428.2 26
51.0228 2636271.2 146
53.0385 1373758.4 76
55.0179 495305.2 27
57.0137 531861.8 29
63.023 1242951.2 69
64.0307 672422.6 37
65.0386 2540393.8 141
66.0463 4371170 242
70.0286 2218629 123
75.0228 5005195.5 277
76.0306 450380.7 25
77.0386 4400562.5 244
79.018 805977.6 44
79.0541 404815.1 22
83.0291 4271738 237
89.0387 621334 34
92.0255 1824046.4 101
94.0413 1272488.2 70
95.0289 1815058.1 100
95.0493 1099625.8 61
107.0128 1164022.9 64
109.0448 2130456 118
113.0402 609500 33
121.0284 2053824.6 114
125.0388 1021085.7 56
133.0448 4214258 234
144.0369 708486.5 39
145.0449 1023817.7 56
150.0465 1124720.2 62
152.0622 1154082.1 64
157.0448 3791603.5 210
163.0542 5641218 313
165.07 2585516 143
168.0373 457699.3 25
169.0447 986009.4 54
170.0525 17987562 999
171.0603 1273489.5 70
174.0462 562724.2 31
175.0546 1071845.5 59
176.0623 1014109.1 56
181.0444 2220337.5 123
182.0528 4552471.5 252
183.0605 16894558 938
186.0472 517492.6 28
187.0559 673117.9 37
194.0517 1525748.5 84
195.0601 698194.9 38
196.0683 1900515.9 105
//
