ACCESSION: MSBNK-Eawag-EQ301504
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-9220000000-fc78f8368ad1492b4a0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.33
  57.07 C4H9+ 1 57.0699 1.46
  72.0444 C3H6NO+ 1 72.0444 -0.14
  72.0807 C4H10N+ 1 72.0808 -0.91
  74.0601 C3H8NO+ 1 74.06 0.27
  74.0964 C4H12N+ 1 74.0964 -0.35
  100.0757 C5H10NO+ 1 100.0757 0.3
  130.1227 C7H16NO+ 1 130.1226 0.84
  132.0445 C8H6NO+ 1 132.0444 1.13
  134.0598 C8H8NO+ 1 134.06 -1.87
  142.0652 C10H8N+ 1 142.0651 0.59
  146.0603 C9H8NO+ 1 146.06 2.12
  148.0393 C8H6NO2+ 1 148.0393 0.24
  150.0552 C8H8NO2+ 1 150.055 1.63
  158.06 C10H8NO+ 1 158.06 -0.51
  160.0394 C9H6NO2+ 1 160.0393 0.59
  160.0758 C10H10NO+ 1 160.0757 0.93
  162.0186 C8H4NO3+ 1 162.0186 0.07
  162.055 C9H8NO2+ 1 162.055 0.03
  170.0599 C11H8NO+ 1 170.06 -0.65
  172.0394 C10H6NO2+ 1 172.0393 0.32
  174.0551 C10H8NO2+ 1 174.055 0.83
  176.0707 C10H10NO2+ 1 176.0706 0.37
  178.0499 C9H8NO3+ 1 178.0499 0.28
  186.0551 C11H8NO2+ 1 186.055 0.83
  188.0706 C11H10NO2+ 1 188.0706 0.19
  189.0661 C10H9N2O2+ 1 189.0659 1.57
  190.0497 C10H8NO3+ 1 190.0499 -0.89
  198.0547 C12H8NO2+ 1 198.055 -1.39
  204.0656 C11H10NO3+ 1 204.0655 0.54
  209.1284 C11H17N2O2+ 1 209.1285 -0.07
  216.0656 C12H10NO3+ 1 216.0655 0.56
  233.0922 C12H13N2O3+ 1 233.0921 0.52
  247.1442 C14H19N2O2+ 1 247.1441 0.55
  251.1028 C12H15N2O4+ 1 251.1026 0.54
  251.1391 C13H19N2O3+ 1 251.139 0.24
  263.1393 C14H19N2O3+ 1 263.139 0.92
  277.155 C15H21N2O3+ 1 277.1547 1.09
  282.1811 C14H24N3O3+ 1 282.1812 -0.6
  306.1815 C16H24N3O3+ 2 306.1812 1.02
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0496 41468616.1 243
  57.07 5485770 32
  72.0444 18291351.5 107
  72.0807 1173287.9 6
  74.0601 170288906.1 999
  74.0964 102885796.1 603
  100.0757 50191254.8 294
  130.1227 1347352.5 7
  132.0445 902266.6 5
  134.0598 254284.3 1
  142.0652 305489.2 1
  146.0603 545602.9 3
  148.0393 12312281.7 72
  150.0552 2312181.8 13
  158.06 342287.1 2
  160.0394 507847.2 2
  160.0758 380958.4 2
  162.0186 270986.9 1
  162.055 359842.9 2
  170.0599 1000525 5
  172.0394 887694.3 5
  174.0551 2667675.5 15
  176.0707 12392866 72
  178.0499 4421734.9 25
  186.0551 10387925.4 60
  188.0706 1398757.4 8
  189.0661 348808.1 2
  190.0497 1210996.2 7
  198.0547 402852 2
  204.0656 26208393.9 153
  209.1284 861528.5 5
  216.0656 28053570.8 164
  233.0922 13769013.7 80
  247.1442 300860.9 1
  251.1028 12229788.2 71
  251.1391 10698880.3 62
  263.1393 285236 1
  277.155 1245588.4 7
  282.1811 250769.6 1
  306.1815 277511.1 1
//