ACCESSION: MSBNK-Eawag-EQ301551
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-004i-0039000000-39adbc5dfd1bc8f5b669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0609 C10H9O2- 1 161.0608 0.73
  176.0345 C9H6NO3- 1 176.0353 -4.53
  176.0716 C10H10NO2- 1 176.0717 -0.69
  190.0511 C10H8NO3- 1 190.051 0.7
  190.0871 C11H12NO2- 1 190.0874 -1.12
  204.1027 C12H14NO2- 1 204.103 -1.28
  219.0775 C11H11N2O3- 1 219.0775 -0.25
  221.0937 C11H13N2O3- 1 221.0932 2.55
  247.1089 C13H15N2O3- 1 247.1088 0.22
  248.1166 C13H16N2O3- 1 248.1166 -0.25
  263.1034 C13H15N2O4- 1 263.1037 -1.22
  263.1401 C14H19N2O3- 1 263.1401 -0.14
  335.2219 C18H29N3O3- 2 335.2214 1.37
  378.2396 C20H32N3O4- 1 378.2398 -0.69
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  161.0609 36077.5 1
  176.0345 454904.9 14
  176.0716 331370.1 10
  190.0511 41389.7 1
  190.0871 218617.3 6
  204.1027 115706.7 3
  219.0775 1227244.8 39
  221.0937 50128.8 1
  247.1089 38373.3 1
  248.1166 10003771.1 319
  263.1034 35816.7 1
  263.1401 696456.8 22
  335.2219 32317.3 1
  378.2396 31254125.3 999
//