ACCESSION: MSBNK-Eawag-EQ301502
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0pir-2079000000-801b19d8f25b8e4380fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  57.07 C4H9+ 1 57.0699 1.81
  72.0442 C3H6NO+ 1 72.0444 -2.64
  72.0807 C4H10N+ 1 72.0808 -0.5
  74.0601 C3H8NO+ 1 74.06 0.13
  74.0964 C4H12N+ 1 74.0964 -0.21
  86.0964 C5H12N+ 1 86.0964 0.16
  100.0757 C5H10NO+ 1 100.0757 0.3
  112.1121 C7H14N+ 1 112.1121 0.39
  130.1227 C7H16NO+ 1 130.1226 0.69
  178.0498 C9H8NO3+ 1 178.0499 -0.17
  186.0552 C11H8NO2+ 1 186.055 1.48
  189.0657 C10H9N2O2+ 1 189.0659 -0.97
  204.0657 C11H10NO3+ 1 204.0655 0.64
  216.0657 C12H10NO3+ 1 216.0655 0.7
  233.0922 C12H13N2O3+ 1 233.0921 0.65
  234.0762 C12H12NO4+ 1 234.0761 0.45
  247.1442 C14H19N2O2+ 1 247.1441 0.39
  251.1029 C12H15N2O4+ 1 251.1026 0.98
  251.139 C13H19N2O3+ 1 251.139 -0.08
  263.1391 C14H19N2O3+ 1 263.139 0.31
  264.171 C14H22N3O2+ 2 264.1707 1.46
  277.1548 C15H21N2O3+ 1 277.1547 0.58
  282.1813 C14H24N3O3+ 2 282.1812 0.18
  289.1548 C16H21N2O3+ 1 289.1547 0.38
  306.1814 C16H24N3O3+ 2 306.1812 0.43
  307.1653 C16H23N2O4+ 1 307.1652 0.28
  324.1919 C16H26N3O4+ 1 324.1918 0.42
  362.2432 C20H32N3O3+ 1 362.2438 -1.65
  380.2547 C20H34N3O4+ 1 380.2544 0.78
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 13491366.5 105
  57.07 1164237.4 9
  72.0442 502127.6 3
  72.0807 303093 2
  74.0601 61207033.6 478
  74.0964 26689765.8 208
  86.0964 455431.8 3
  100.0757 9340077.4 73
  112.1121 1227795.2 9
  130.1227 11520921.3 90
  178.0498 258232.5 2
  186.0552 240629.8 1
  189.0657 462040 3
  204.0657 11190443.9 87
  216.0657 10937877.1 85
  233.0922 41917018.4 327
  234.0762 304685.5 2
  247.1442 1864002.7 14
  251.1029 127772578.1 999
  251.139 92543648.4 723
  262.1552 2903027.228 22
  263.1391 7380463.9 57
  264.171 1262795.5 9
  277.1548 16091764.9 125
  282.1813 3665159.7 28
  289.1548 20346625.5 159
  306.1814 109960847.7 859
  307.1653 126616802.4 989
  324.1919 102124644.4 798
  362.2432 3198180.6 25
  380.2547 84375852.8 659
//