ACCESSION: MSBNK-Eawag-EQ01108206
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0006-2910000000-0425e999bd4b9eb5c67b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.87
  70.065 C4H8N+ 1 70.0651 -1.16
  79.0541 C6H7+ 1 79.0542 -2.07
  84.081 C5H10N+ 1 84.0808 2.26
  85.0885 C5H11N+ 1 85.0886 -1.3
  86.0962 C5H12N+ 1 86.0964 -2.82
  91.0542 C7H7+ 1 91.0542 -0.59
  103.0544 C8H7+ 1 103.0542 2.16
  104.0493 C7H6N+ 1 104.0495 -1.26
  104.0621 C8H8+ 1 104.0621 0.47
  105.0699 C8H9+ 1 105.0699 -0.1
  106.0652 C7H8N+ 1 106.0651 0.94
  115.0546 C9H7+ 1 115.0542 2.88
  116.0622 C9H8+ 1 116.0621 0.95
  117.0578 C8H7N+ 1 117.0573 4.55
  118.065 C8H8N+ 1 118.0651 -1.44
  119.073 C8H9N+ 1 119.073 0.81
  129.0701 C10H9+ 1 129.0699 1.85
  131.0859 C10H11+ 1 131.0855 2.55
  132.0807 C9H10N+ 1 132.0808 -0.32
  133.0887 C9H11N+ 1 133.0886 1.08
  144.0809 C10H10N+ 1 144.0808 1.08
  145.0886 C10H11N+ 1 145.0886 0.04
  146.0963 C10H12N+ 1 146.0964 -0.67
  147.1041 C10H13N+ 1 147.1043 -0.86
  162.0915 C10H12NO+ 1 162.0913 1.28
  176.1071 C11H14NO+ 1 176.107 0.37
  176.1432 C12H18N+ 1 176.1434 -0.89
  179.0856 C14H11+ 1 179.0855 0.4
  190.0862 C11H12NO2+ 1 190.0863 -0.38
  202.0777 C16H10+ 1 202.0777 -0.16
  207.1042 C15H13N+ 1 207.1043 -0.32
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0495 134772.5 25
  70.065 647456.2 124
  79.0541 719614.8 138
  84.081 91656.9 17
  85.0885 147671.8 28
  86.0962 105206.3 20
  91.0542 4550715.5 877
  103.0544 179345 34
  104.0493 509701.2 98
  104.0621 173766.1 33
  105.0699 653201.9 125
  106.0652 700104.5 134
  115.0546 204669 39
  116.0622 125642.1 24
  117.0578 599630.6 115
  118.065 872809.5 168
  119.073 369663.7 71
  129.0701 199550.2 38
  131.0859 417344.8 80
  132.0807 1192782.6 229
  133.0887 298716.4 57
  144.0809 200287.6 38
  145.0886 1084025.1 209
  146.0963 1407903.5 271
  147.1041 2041061.5 393
  162.0915 383572.8 73
  176.1071 1162755.9 224
  176.1432 1259074.5 242
  179.0856 581910 112
  190.0862 5181435.5 999
  202.0777 2018169.2 389
  207.1042 1371097.1 264
//
