ACCESSION: MSBNK-Eawag-EQ301503
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 POSITIVE
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 5.6 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$SPLASH: splash10-0fk9-9270000000-9c357e3f78ea2c4ad1b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.51
  57.0699 C4H9+ 1 57.0699 0.93
  72.0444 C3H6NO+ 1 72.0444 0.14
  72.0808 C4H10N+ 1 72.0808 0.2
  74.0601 C3H8NO+ 1 74.06 0.4
  74.0964 C4H12N+ 1 74.0964 -0.21
  86.0965 C5H12N+ 1 86.0964 0.86
  100.0757 C5H10NO+ 1 100.0757 0.5
  112.1123 C7H14N+ 1 112.1121 2.27
  130.1227 C7H16NO+ 1 130.1226 0.46
  132.0444 C8H6NO+ 1 132.0444 -0.08
  146.0599 C9H8NO+ 1 146.06 -1.3
  148.0393 C8H6NO2+ 1 148.0393 0.17
  150.0553 C8H8NO2+ 1 150.055 2.1
  160.0393 C9H6NO2+ 1 160.0393 0.22
  160.0753 C10H10NO+ 1 160.0757 -2.38
  172.0395 C10H6NO2+ 1 172.0393 1.02
  174.0549 C10H8NO2+ 1 174.055 -0.55
  176.0706 C10H10NO2+ 1 176.0706 -0.09
  178.0498 C9H8NO3+ 1 178.0499 -0.33
  186.0552 C11H8NO2+ 1 186.055 1.16
  188.0706 C11H10NO2+ 1 188.0706 -0.24
  189.0663 C10H9N2O2+ 1 189.0659 2.36
  190.05 C10H8NO3+ 1 190.0499 0.53
  198.0548 C12H8NO2+ 1 198.055 -0.88
  204.0657 C11H10NO3+ 1 204.0655 0.93
  209.1286 C11H17N2O2+ 1 209.1285 0.79
  216.0657 C12H10NO3+ 1 216.0655 0.88
  233.0923 C12H13N2O3+ 1 233.0921 0.86
  234.0765 C12H12NO4+ 1 234.0761 1.9
  247.1446 C14H19N2O2+ 1 247.1441 2.09
  251.1028 C12H15N2O4+ 1 251.1026 0.78
  251.1391 C13H19N2O3+ 1 251.139 0.28
  263.1393 C14H19N2O3+ 1 263.139 1.22
  264.1707 C14H22N3O2+ 1 264.1707 -0.01
  277.1548 C15H21N2O3+ 1 277.1547 0.54
  282.1815 C14H24N3O3+ 2 282.1812 0.86
  289.1546 C16H21N2O3+ 1 289.1547 -0.27
  306.1814 C16H24N3O3+ 2 306.1812 0.5
  307.1654 C16H23N2O4+ 1 307.1652 0.41
  324.1917 C16H26N3O4+ 1 324.1918 -0.16
  380.255 C20H34N3O4+ 1 380.2544 1.68
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.0496 37708904.5 213
  57.0699 4790668.1 27
  72.0444 8660694.9 49
  72.0808 1769842 10
  74.0601 176553158.6 999
  74.0964 101630844.9 575
  86.0965 308028.5 1
  100.0757 46991852.2 265
  112.1123 375590.2 2
  130.1227 3331214.8 18
  132.0444 314256.8 1
  146.0599 319015.5 1
  148.0393 2940615.1 16
  150.0553 927928 5
  160.0393 355758.8 2
  160.0753 560499.8 3
  172.0395 330781.8 1
  174.0549 2036830.4 11
  176.0706 6498606.5 36
  178.0498 3658431.5 20
  186.0552 5701427.8 32
  188.0706 658865.2 3
  189.0663 1823738.6 10
  190.05 813809.5 4
  198.0548 529977.2 2
  204.0657 39723389.2 224
  209.1286 1342414.1 7
  216.0657 42421232.8 240
  233.0923 48062659.8 271
  234.0765 982994.1 5
  247.1446 1558665.8 8
  251.1028 60168763 340
  251.1391 50656888.2 286
  263.1393 2501371.9 14
  264.1707 295837.2 1
  277.1548 6343366 35
  282.1815 1461410.8 8
  289.1546 5167299.8 29
  306.1814 5671002.9 32
  307.1654 7127405.9 40
  324.1917 2249315.2 12
  380.255 315117.1 1
//