ACCESSION: MSBNK-Eawag-EQ01108205
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-1910000000-9c6fb3847bfe01229fd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.16
  79.0542 C6H7+ 1 79.0542 -0.33
  86.0962 C5H12N+ 1 86.0964 -2.11
  91.0542 C7H7+ 1 91.0542 -0.67
  104.0495 C7H6N+ 1 104.0495 -0.09
  105.0698 C8H9+ 1 105.0699 -0.83
  117.0572 C8H7N+ 1 117.0573 -0.99
  117.0696 C9H9+ 1 117.0699 -2.58
  118.0652 C8H8N+ 1 118.0651 0.44
  119.073 C8H9N+ 1 119.073 0.75
  129.0696 C10H9+ 1 129.0699 -2.05
  131.0854 C10H11+ 1 131.0855 -1.29
  132.081 C9H10N+ 1 132.0808 1.65
  133.0889 C9H11N+ 1 133.0886 1.89
  145.0885 C10H11N+ 1 145.0886 -0.8
  146.0962 C10H12N+ 1 146.0964 -1.61
  147.1041 C10H13N+ 1 147.1043 -1.07
  162.0915 C10H12NO+ 1 162.0913 1.18
  176.1071 C11H14NO+ 1 176.107 0.8
  176.1432 C12H18N+ 1 176.1434 -0.8
  190.0862 C11H12NO2+ 1 190.0863 -0.47
  190.1223 C12H16NO+ 1 190.1226 -1.55
  202.0776 C16H10+ 1 202.0777 -0.39
  203.1305 C13H17NO+ 1 203.1305 0.06
  207.1043 C15H13N+ 1 207.1043 0.19
  252.1382 C17H18NO+ 1 252.1383 -0.48
  265.1465 C18H19NO+ 1 265.1461 1.34
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.065 502531.6 42
  79.0542 289440.4 24
  86.0962 171877.6 14
  91.0542 2257099.8 192
  104.0495 151444.7 12
  105.0698 437328.9 37
  117.0572 168318.4 14
  117.0696 183322 15
  118.0652 405022.6 34
  119.073 198493.4 16
  129.0696 163404 13
  131.0854 946837.1 80
  132.081 525264.7 44
  133.0889 201544.8 17
  145.0885 1044753 89
  146.0962 851004 72
  147.1041 2465912 210
  162.0915 748859.2 63
  176.1071 2332014 198
  176.1432 4201305.5 358
  190.0862 11707805 999
  190.1223 670928.9 57
  202.0776 1850016.4 157
  203.1305 717900.5 61
  207.1043 1423424 121
  252.1382 417436.8 35
  265.1465 1076387.4 91
//
