ACCESSION: MSBNK-Eawag-EQ01108208
RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-016u-9610000000-b596ddbb7f2c6c8cb189
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.63
  51.0229 C4H3+ 1 51.0229 -0.01
  53.0386 C4H5+ 1 53.0386 0.63
  56.0493 C3H6N+ 1 56.0495 -2.26
  63.023 C5H3+ 1 63.0229 1.02
  65.0385 C5H5+ 1 65.0386 -0.45
  70.0651 C4H8N+ 1 70.0651 -0.73
  77.0386 C6H5+ 1 77.0386 0.73
  78.0465 C6H6+ 1 78.0464 0.68
  79.0542 C6H7+ 1 79.0542 -0.14
  89.0385 C7H5+ 1 89.0386 -0.38
  90.0464 C7H6+ 1 90.0464 -0.22
  91.0542 C7H7+ 1 91.0542 -0.25
  95.0491 C6H7O+ 1 95.0491 -0.43
  96.0443 C5H6NO+ 1 96.0444 -0.61
  103.054 C8H7+ 1 103.0542 -2.14
  104.0493 C7H6N+ 1 104.0495 -1.63
  104.0621 C8H8+ 1 104.0621 0.69
  105.0446 C6H5N2+ 1 105.0447 -1.65
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0623 C9H8+ 1 116.0621 2
  117.0575 C8H7N+ 1 117.0573 1.68
  117.07 C9H9+ 1 117.0699 0.87
  118.065 C8H8N+ 1 118.0651 -1.05
  128.0623 C10H8+ 1 128.0621 1.98
  130.0653 C9H8N+ 1 130.0651 1.53
  131.073 C9H9N+ 1 131.073 0.02
  132.0805 C9H10N+ 1 132.0808 -1.93
  144.081 C10H10N+ 1 144.0808 1.4
  146.0964 C10H12N+ 1 146.0964 -0.15
  165.0697 C13H9+ 1 165.0699 -1.28
  178.0777 C14H10+ 1 178.0777 -0.29
  179.0858 C14H11+ 1 179.0855 1.68
  202.0779 C16H10+ 1 202.0777 0.82
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.0152 173648.1 30
  51.0229 685970.8 119
  53.0386 620157.9 107
  56.0493 318968.1 55
  63.023 219325.9 38
  65.0385 2335724.2 406
  70.0651 580956.2 101
  77.0386 981512.9 170
  78.0465 637086.6 110
  79.0542 889678.5 154
  89.0385 536269.2 93
  90.0464 639812.7 111
  91.0542 5741086.5 999
  95.0491 2102059 365
  96.0443 452721.9 78
  103.054 759706.6 132
  104.0493 809197.8 140
  104.0621 412976.7 71
  105.0446 979771.4 170
  115.0541 1253606.1 218
  116.0623 166777.3 29
  117.0575 1269731.8 220
  117.07 659482.9 114
  118.065 1102918 191
  128.0623 173612.6 30
  130.0653 495170.2 86
  131.073 274383 47
  132.0805 456007.2 79
  144.081 349743.1 60
  146.0964 439578.4 76
  165.0697 365418.9 63
  178.0777 2080584.4 362
  179.0858 223008 38
  202.0779 2097814.8 365
//
