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MassBank Record: MSBNK-Eawag-EQ301505

Celiprolol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ301505
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3015

CH$NAME: Celiprolol
CH$NAME: 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H33N3O4
CH$EXACT_MASS: 379.24711
CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
CH$LINK: CAS 56980-93-9
CH$LINK: KEGG D07660
CH$LINK: PUBCHEM CID:2663
CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2563
CH$LINK: COMPTOX DTXSID3020259

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 380.2546
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-9300000000-444019d8fc1a8c096ab8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.51
  57.0699 C4H9+ 1 57.0699 1.11
  72.0444 C3H6NO+ 1 72.0444 -0.14
  74.06 C3H8NO+ 1 74.06 0
  74.0964 C4H12N+ 1 74.0964 -0.21
  100.0757 C5H10NO+ 1 100.0757 0.4
  115.054 C9H7+ 1 115.0542 -1.97
  120.0809 C8H10N+ 1 120.0808 1.2
  130.0652 C9H8N+ 1 130.0651 0.88
  132.0444 C8H6NO+ 1 132.0444 0.15
  134.06 C8H8NO+ 1 134.06 -0.52
  136.0395 C7H6NO2+ 1 136.0393 1.58
  142.0652 C10H8N+ 1 142.0651 0.31
  146.0601 C9H8NO+ 1 146.06 0.34
  148.0394 C8H6NO2+ 1 148.0393 0.44
  150.055 C8H8NO2+ 1 150.055 0.57
  158.0603 C10H8NO+ 1 158.06 1.39
  160.0394 C9H6NO2+ 1 160.0393 0.59
  160.0758 C10H10NO+ 1 160.0757 0.87
  162.0184 C8H4NO3+ 1 162.0186 -0.86
  162.055 C9H8NO2+ 1 162.055 0.4
  170.0604 C11H8NO+ 1 170.06 2.06
  172.0394 C10H6NO2+ 1 172.0393 0.38
  174.0548 C10H8NO2+ 1 174.055 -0.95
  176.0706 C10H10NO2+ 1 176.0706 0.14
  178.05 C9H8NO3+ 1 178.0499 0.51
  186.0551 C11H8NO2+ 1 186.055 0.94
  188.0703 C11H10NO2+ 1 188.0706 -1.83
  190.0496 C10H8NO3+ 1 190.0499 -1.42
  198.0556 C12H8NO2+ 1 198.055 3.21
  204.0657 C11H10NO3+ 1 204.0655 0.69
  216.0656 C12H10NO3+ 1 216.0655 0.37
  233.0922 C12H13N2O3+ 1 233.0921 0.39
  251.14 C13H19N2O3+ 1 251.139 4.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0496 42573970.3 458
  57.0699 6102912.2 65
  72.0444 26163452.9 281
  74.06 92756709.6 999
  74.0964 64212974.9 691
  100.0757 23637332.2 254
  115.054 816283.9 8
  120.0809 406652.6 4
  130.0652 1291822 13
  132.0444 2646563 28
  134.06 496718.6 5
  136.0395 509823.6 5
  142.0652 302478.7 3
  146.0601 2084395 22
  148.0394 23515712.7 253
  150.055 3455431.3 37
  158.0603 1434575.8 15
  160.0394 952391.6 10
  160.0758 451899.2 4
  162.0184 413249.1 4
  162.055 1246595.6 13
  170.0604 393921.5 4
  172.0394 953029.1 10
  174.0548 1691395.9 18
  176.0706 5998388.9 64
  178.05 1512752.2 16
  186.0551 7850786.5 84
  188.0703 317819.5 3
  190.0496 1156782.8 12
  198.0556 377751.8 4
  204.0657 4090956.7 44
  216.0656 3591519.3 38
  233.0922 972500.1 10
  251.14 316604.5 3
//

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