ACCESSION: MSBNK-Eawag-EQ301553
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 45; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 378.2399
MS$FOCUSED_ION: PRECURSOR_M/Z 378.2398
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$SPLASH: splash10-004i-0930000000-fda70a2855a32eef9dfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0299 C6H4NO- 1 106.0298 0.21
  134.0248 C7H4NO2- 1 134.0248 0.43
  134.0612 C8H8NO- 1 134.0611 0.24
  135.0452 C8H7O2- 1 135.0452 0.42
  148.0402 C8H6NO2- 1 148.0404 -1.16
  148.0532 C9H8O2- 1 148.053 1.57
  148.077 C9H10NO- 1 148.0768 1.37
  149.0481 C8H7NO2- 1 149.0482 -0.52
  150.0559 C8H8NO2- 1 150.0561 -1.15
  160.0401 C9H6NO2- 1 160.0404 -2.2
  161.0608 C10H9O2- 1 161.0608 0.04
  164.0718 C9H10NO2- 1 164.0717 0.6
  176.0361 C9H6NO3- 1 176.0353 4.22
  176.0712 C10H10NO2- 1 176.0717 -3.02
  190.0873 C11H12NO2- 1 190.0874 -0.01
  204.1029 C12H14NO2- 1 204.103 -0.6
  219.0774 C11H11N2O3- 1 219.0775 -0.67
  221.0924 C11H13N2O3- 1 221.0932 -3.33
  247.1087 C13H15N2O3- 1 247.1088 -0.39
  248.1165 C13H16N2O3- 1 248.1166 -0.49
  263.1408 C14H19N2O3- 1 263.1401 2.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  106.0299 46449.6 2
  134.0248 314171.5 16
  134.0612 155198.7 8
  135.0452 28034.7 1
  148.0402 58884.9 3
  148.0532 31665.4 1
  148.077 28686 1
  149.0481 617426 31
  150.0559 68918.9 3
  160.0401 165629.3 8
  161.0608 1155918.4 59
  164.0718 43182.5 2
  176.0361 7876412.4 407
  176.0712 19309540.5 999
  190.0873 6366937.2 329
  204.1029 2503559 129
  219.0774 11465996.7 593
  221.0924 28027.1 1
  247.1087 267589.9 13
  248.1165 1136536.3 58
  263.1408 27826.7 1
//