ACCESSION: MSBNK-Eawag-EQ01108204
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11082
CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one
CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone
CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H30N2O2
CH$EXACT_MASS: 366.2307282
CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1
CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3
CH$LINK: CAS 136797-29-0
CH$LINK: PUBCHEM CID:86171
CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77729
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.169 min
MS$FOCUSED_ION: BASE_PEAK 367.2376
MS$FOCUSED_ION: PRECURSOR_M/Z 367.238
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-002f-0920000000-760ea635b57cc2d583a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.4
  91.0541 C7H7+ 1 91.0542 -1.09
  131.0854 C10H11+ 1 131.0855 -0.82
  145.0886 C10H11N+ 1 145.0886 -0.06
  147.104 C10H13N+ 1 147.1043 -1.38
  162.091 C10H12NO+ 1 162.0913 -2.02
  176.1072 C11H14NO+ 1 176.107 1.32
  176.1432 C12H18N+ 1 176.1434 -0.8
  190.0861 C11H12NO2+ 1 190.0863 -0.71
  190.1223 C12H16NO+ 1 190.1226 -1.95
  202.0776 C16H10+ 1 202.0777 -0.54
  203.1306 C13H17NO+ 1 203.1305 0.59
  207.1038 C15H13N+ 1 207.1043 -2.09
  252.1378 C17H18NO+ 1 252.1383 -1.99
  261.1601 C15H21N2O2+ 1 261.1598 1.49
  265.1461 C18H19NO+ 1 265.1461 0.07
  294.1849 C20H24NO+ 1 294.1852 -1.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0651 275303.8 15
  91.0541 833788.2 45
  131.0854 1226511.5 67
  145.0886 284905.1 15
  147.104 1244347.9 68
  162.091 247794.5 13
  176.1072 2957005 161
  176.1432 9773718 534
  190.0861 18276858 999
  190.1223 1006948.6 55
  202.0776 2382328.2 130
  203.1306 1778344.2 97
  207.1038 303160.6 16
  252.1378 840199.4 45
  261.1601 431443.4 23
  265.1461 2163037.2 118
  294.1849 850031 46
//
