ACCESSION: MSBNK-Eawag-EQ01108207
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00kf-7910000000-d3a5455a089dba409a9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.32
  56.0495 C3H6N+ 1 56.0495 -0.15
  65.0386 C5H5+ 1 65.0386 0.14
  70.0651 C4H8N+ 1 70.0651 0.04
  77.0387 C6H5+ 1 77.0386 1.92
  78.0465 C6H6+ 1 78.0464 0.88
  79.0542 C6H7+ 1 79.0542 -0.23
  90.0464 C7H6+ 1 90.0464 -0.47
  91.0542 C7H7+ 1 91.0542 -0.59
  95.0492 C6H7O+ 1 95.0491 0.61
  103.0538 C8H7+ 1 103.0542 -4.06
  104.0494 C7H6N+ 1 104.0495 -0.82
  104.062 C8H8+ 1 104.0621 -0.26
  105.0446 C6H5N2+ 1 105.0447 -0.85
  105.0697 C8H9+ 1 105.0699 -1.92
  106.0652 C7H8N+ 1 106.0651 0.51
  115.0541 C9H7+ 1 115.0542 -1.3
  116.0625 C9H8+ 1 116.0621 3.71
  117.0575 C8H7N+ 1 117.0573 1.94
  117.07 C9H9+ 1 117.0699 1.07
  118.065 C8H8N+ 1 118.0651 -0.86
  119.0728 C8H9N+ 1 119.073 -1.62
  129.0697 C10H9+ 1 129.0699 -1.1
  130.0648 C9H8N+ 1 130.0651 -2.7
  132.0808 C9H10N+ 1 132.0808 -0.08
  146.0963 C10H12N+ 1 146.0964 -0.88
  147.1044 C10H13N+ 1 147.1043 0.7
  165.0702 C13H9+ 1 165.0699 1.96
  178.0778 C14H10+ 1 178.0777 0.48
  179.0854 C14H11+ 1 179.0855 -0.45
  190.0863 C11H12NO2+ 1 190.0863 0.34
  202.0777 C16H10+ 1 202.0777 0.21
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0385 372121.2 51
  56.0495 381091 52
  65.0386 1036586.9 142
  70.0651 841350.5 115
  77.0387 273935.9 37
  78.0465 370984.8 50
  79.0542 1459666.9 200
  90.0464 332406.4 45
  91.0542 7288877 999
  95.0492 1146567.9 157
  103.0538 441129 60
  104.0494 985201.8 135
  104.062 681524.3 93
  105.0446 579922.1 79
  105.0697 935589.2 128
  106.0652 754383.9 103
  115.0541 754113.6 103
  116.0625 182384.3 24
  117.0575 1387267 190
  117.07 1077696.2 147
  118.065 1589274.9 217
  119.0728 407875.9 55
  129.0697 105476 14
  130.0648 436778.7 59
  132.0808 1469593.8 201
  146.0963 1522809.1 208
  147.1044 559769.9 76
  165.0702 277690.6 38
  178.0778 1449577.9 198
  179.0854 1016057.9 139
  190.0863 529510.2 72
  202.0777 2153085.2 295
//
