ACCESSION: MSBNK-Eawag-EQ01108203
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-0930000000-0b57ec223a524c8c4546
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0853 C10H11+ 1 131.0855 -1.99
  176.1432 C12H18N+ 1 176.1434 -1.15
  190.0861 C11H12NO2+ 1 190.0863 -1.03
  202.0776 C16H10+ 1 202.0777 -0.54
  203.1302 C13H17NO+ 1 203.1305 -1.06
  231.125 C14H17NO2+ 1 231.1254 -1.61
  252.1378 C17H18NO+ 1 252.1383 -1.93
  265.1458 C18H19NO+ 1 265.1461 -1.19
  276.1829 C16H24N2O2+ 1 276.1832 -1.03
  294.185 C20H24NO+ 1 294.1852 -0.81
  322.1802 C21H24NO2+ 1 322.1802 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  131.0853 529429.6 30
  176.1432 13723633 799
  190.0861 17157350 999
  202.0776 2533721.5 147
  203.1302 1049941.1 61
  231.125 425216.1 24
  252.1378 466174.5 27
  265.1458 912982 53
  276.1829 526188.9 30
  294.185 6433924.5 374
  322.1802 1604209.1 93
//
