ACCESSION: MSBNK-Eawag-EQ301501
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 POSITIVE
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 5.6 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$SPLASH: splash10-001i-0009000000-1a45fe930a38f058bbf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0599 C3H8NO+ 1 74.06 -2.16
  74.0964 C4H12N+ 1 74.0964 -0.08
  130.1226 C7H16NO+ 1 130.1226 -0.23
  233.092 C12H13N2O3+ 1 233.0921 -0.29
  251.1029 C12H15N2O4+ 1 251.1026 0.98
  251.1391 C13H19N2O3+ 1 251.139 0.36
  306.1813 C16H24N3O3+ 2 306.1812 0.23
  307.1654 C16H23N2O4+ 1 307.1652 0.51
  324.1919 C16H26N3O4+ 1 324.1918 0.39
  362.2437 C20H32N3O3+ 1 362.2438 -0.19
  380.2546 C20H34N3O4+ 1 380.2544 0.49
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  74.0599 2100683.3 2
  74.0964 1006975.2 1
  130.1226 1583452.5 1
  233.092 1018481.7 1
  251.1029 5288178.8 6
  251.1391 2724515.3 3
  306.1813 13733469 15
  307.1654 45245544.9 51
  324.1919 26804948.8 30
  362.2437 5833656.8 6
  380.2546 876921784.4 999
//