ACCESSION: MSBNK-Eawag-EQ301554
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$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$SPLASH: splash10-004i-0910000000-2cd78270a6dd85856f66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.22
78.0348 C5H4N- 1 78.0349 -1.44
93.0345 C6H5O- 1 93.0346 -0.52
106.0298 C6H4NO- 1 106.0298 -0.16
118.0295 C7H4NO- 1 118.0298 -2.6
119.0502 C8H7O- 1 119.0502 -0.41
120.0456 C7H6NO- 1 120.0455 0.6
134.0248 C7H4NO2- 1 134.0248 0.51
134.0611 C8H8NO- 1 134.0611 0.02
135.0452 C8H7O2- 1 135.0452 0.13
148.0401 C8H6NO2- 1 148.0404 -1.97
148.0531 C9H8O2- 1 148.053 0.55
148.077 C9H10NO- 1 148.0768 1.64
149.0481 C8H7NO2- 1 149.0482 -0.58
150.056 C8H8NO2- 1 150.0561 -0.61
160.0403 C9H6NO2- 1 160.0404 -0.76
161.0608 C10H9O2- 1 161.0608 -0.02
163.0764 C10H11O2- 1 163.0765 -0.2
175.064 C10H9NO2- 1 175.0639 0.47
176.0711 C10H10NO2- 1 176.0717 -3.53
188.0717 C11H10NO2- 1 188.0717 -0.12
190.0873 C11H12NO2- 1 190.0874 -0.12
204.1029 C12H14NO2- 1 204.103 -0.65
219.0774 C11H11N2O3- 1 219.0775 -0.57
247.1088 C13H15N2O3- 1 247.1088 0.02
248.1165 C13H16N2O3- 1 248.1166 -0.61
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
59.0138 40078.6 1
78.0348 57138.6 2
93.0345 34897.6 1
106.0298 141522.3 6
118.0295 73250.1 3
119.0502 42634.2 1
120.0456 29797 1
134.0248 1012609 46
134.0611 515523.8 23
135.0452 121897.1 5
148.0401 90457.5 4
148.0531 28566.8 1
148.077 46490.3 2
149.0481 887717.4 41
150.056 112038 5
160.0403 418494.6 19
161.0608 1036367.8 47
163.0764 26946.2 1
175.064 30490.6 1
176.0711 21581569.3 999
188.0717 36640.8 1
190.0873 6666263.6 308
204.1029 2161213.2 100
219.0774 3236602.5 149
247.1088 166842.4 7
248.1165 69544.4 3
//
