ACCESSION: MSBNK-Eawag-EQ01108209
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0gdl-9310000000-0d9c910eae66eb2a2aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.34
  51.0229 C4H3+ 1 51.0229 -0.84
  53.0386 C4H5+ 1 53.0386 -0.02
  56.0495 C3H6N+ 1 56.0495 0.26
  63.0229 C5H3+ 1 63.0229 -0.37
  65.0385 C5H5+ 1 65.0386 -0.91
  70.0652 C4H8N+ 1 70.0651 1.23
  77.0385 C6H5+ 1 77.0386 -1.25
  78.034 C5H4N+ 1 78.0338 2.38
  78.0464 C6H6+ 1 78.0464 -0.1
  79.0542 C6H7+ 1 79.0542 -0.52
  89.0384 C7H5+ 1 89.0386 -1.49
  90.0464 C7H6+ 1 90.0464 -0.22
  91.0541 C7H7+ 1 91.0542 -1.09
  95.0491 C6H7O+ 1 95.0491 -0.67
  96.0441 C5H6NO+ 1 96.0444 -2.6
  102.0466 C8H6+ 1 102.0464 1.63
  103.0541 C8H7+ 1 103.0542 -1.03
  104.0493 C7H6N+ 1 104.0495 -1.26
  105.0446 C6H5N2+ 1 105.0447 -1.65
  105.0698 C8H9+ 1 105.0699 -1.05
  115.0542 C9H7+ 1 115.0542 -0.5
  117.0573 C8H7N+ 1 117.0573 0.12
  118.065 C8H8N+ 1 118.0651 -1.31
  128.0625 C10H8+ 1 128.0621 3.41
  152.0621 C12H8+ 1 152.0621 0.32
  165.0706 C13H9+ 1 165.0699 4.55
  177.0698 C14H9+ 1 177.0699 -0.39
  178.0777 C14H10+ 1 178.0777 -0.29
  202.0776 C16H10+ 1 202.0777 -0.54
  203.0824 C11H11N2O2+ 1 203.0815 4.55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.015 405796 107
  51.0229 2115130.2 559
  53.0386 543895.3 143
  56.0495 233275.6 61
  63.0229 521838.8 138
  65.0385 2882200.8 762
  70.0652 313164 82
  77.0385 1047387.7 277
  78.034 274888.8 72
  78.0464 640874.6 169
  79.0542 360539.5 95
  89.0384 942847.1 249
  90.0464 663007.8 175
  91.0541 3774475.2 999
  95.0491 2026392.9 536
  96.0441 455677.8 120
  102.0466 202647.5 53
  103.0541 607188.7 160
  104.0493 405691.4 107
  105.0446 987261.9 261
  105.0698 75465 19
  115.0542 1315782.5 348
  117.0573 811826.9 214
  118.065 325529.7 86
  128.0625 212323.3 56
  152.0621 529278.8 140
  165.0706 243095 64
  177.0698 301296.3 79
  178.0777 1438956.6 380
  202.0776 2072221.2 548
  203.0824 388631.7 102
//
