ACCESSION: MSBNK-Eawag-EQ301552
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$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$SPLASH: splash10-00kb-0290000000-9ce22ac0f02d4aa4ece7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0296 C7H4NO- 1 118.0298 -1.84
134.0248 C7H4NO2- 1 134.0248 0.13
149.048 C8H7NO2- 1 149.0482 -1.19
160.0397 C9H6NO2- 1 160.0404 -4.57
161.0608 C10H9O2- 1 161.0608 -0.14
164.0719 C9H10NO2- 1 164.0717 1.51
176.0352 C9H6NO3- 1 176.0353 -0.49
176.0715 C10H10NO2- 1 176.0717 -1.09
190.051 C10H8NO3- 1 190.051 0.07
190.0874 C11H12NO2- 1 190.0874 0.09
204.1029 C12H14NO2- 1 204.103 -0.5
205.1104 C12H15NO2- 1 205.1108 -1.94
219.0774 C11H11N2O3- 1 219.0775 -0.67
221.093 C11H13N2O3- 1 221.0932 -0.61
247.1089 C13H15N2O3- 1 247.1088 0.5
248.1165 C13H16N2O3- 1 248.1166 -0.37
263.1037 C13H15N2O4- 1 263.1037 -0.12
263.14 C14H19N2O3- 1 263.1401 -0.29
279.1707 C15H23N2O3- 1 279.1714 -2.6
305.15 C16H21N2O4- 1 305.1507 -2.3
378.2396 C20H32N3O4- 1 378.2398 -0.5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.0296 28846.1 1
134.0248 31009.2 1
149.048 217250.4 12
160.0397 82276.3 4
161.0608 623713.3 34
164.0719 36153 2
176.0352 2640800.3 146
176.0715 3823292.3 212
190.051 176834.4 9
190.0874 2249112.2 124
204.1029 1406306.8 78
205.1104 83168.1 4
219.0774 16666550.6 924
221.093 91272 5
247.1089 250152.3 13
248.1165 18010090 999
263.1037 160264 8
263.14 451913.6 25
279.1707 66318.3 3
305.15 27912.1 1
378.2396 1376603.8 76
//
