ACCESSION: MSBNK-Eawag-EQ301556
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0059-0900000000-854fe31d61307c2c7c53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.9
78.0349 C5H4N- 1 78.0349 -0.16
92.0506 C6H6N- 1 92.0506 0.3
93.0346 C6H5O- 1 93.0346 -0.09
106.0299 C6H4NO- 1 106.0298 0.21
107.0377 C6H5NO- 1 107.0377 0.63
108.0455 C6H6NO- 1 108.0455 -0.16
118.0299 C7H4NO- 1 118.0298 0.62
119.0502 C8H7O- 1 119.0502 -0.15
120.0455 C7H6NO- 1 120.0455 -0.06
133.0535 C8H7NO- 1 133.0533 1.18
134.0249 C7H4NO2- 1 134.0248 1.33
134.0611 C8H8NO- 1 134.0611 -0.58
135.0451 C8H7O2- 1 135.0452 -0.17
148.0403 C8H6NO2- 1 148.0404 -0.62
148.0768 C9H10NO- 1 148.0768 0.15
149.0482 C8H7NO2- 1 149.0482 -0.45
150.0559 C8H8NO2- 1 150.0561 -0.81
160.0404 C9H6NO2- 1 160.0404 -0.01
161.0608 C10H9O2- 1 161.0608 -0.27
162.0561 C9H8NO2- 1 162.0561 0.11
162.0922 C10H12NO- 1 162.0924 -1.28
163.0764 C10H11O2- 1 163.0765 -0.2
174.0561 C10H8NO2- 1 174.0561 0.05
175.0638 C10H9NO2- 1 175.0639 -0.33
176.0356 C9H6NO3- 1 176.0353 1.33
176.0714 C10H10NO2- 1 176.0717 -1.66
188.0718 C11H10NO2- 1 188.0717 0.25
190.0874 C11H12NO2- 1 190.0874 0.04
203.0463 C10H7N2O3- 1 203.0462 0.66
204.1029 C12H14NO2- 1 204.103 -0.4
207.0538 C10H9NO4- 1 207.0537 0.55
219.0775 C11H11N2O3- 1 219.0775 -0.03
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
59.0138 537397.7 56
78.0349 1033532.9 107
92.0506 164794.9 17
93.0346 656941.6 68
106.0299 1703428.8 177
107.0377 76693.4 7
108.0455 73897.6 7
118.0299 689614.7 71
119.0502 370523.9 38
120.0455 134781.8 14
133.0535 72218.5 7
134.0249 4657280.8 485
134.0611 5188963.9 540
135.0451 376065.5 39
148.0403 76146 7
148.0768 278149.1 28
149.0482 689251.8 71
150.0559 250697 26
160.0404 3325449.8 346
161.0608 590155.3 61
162.0561 175229.8 18
162.0922 76057.1 7
163.0764 44888.9 4
174.0561 467267.6 48
175.0638 187353.6 19
176.0356 4204488.7 438
176.0714 9582026.4 999
188.0718 181530.9 18
190.0874 2789702.3 290
203.0463 31166.7 3
204.1029 361322.5 37
207.0538 53268.1 5
219.0775 13508.5 1
//
