ACCESSION: MSBNK-Eawag-EQ301506
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$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$SPLASH: splash10-00di-9300000000-87d751e98a384f2697c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.51
57.0699 C4H9+ 1 57.0699 1.11
72.0444 C3H6NO+ 1 72.0444 -0.14
74.0601 C3H8NO+ 1 74.06 0.13
74.0964 C4H12N+ 1 74.0964 0.06
100.0757 C5H10NO+ 1 100.0757 0.5
115.0542 C9H7+ 1 115.0542 -0.14
120.0809 C8H10N+ 1 120.0808 1.03
130.0652 C9H8N+ 1 130.0651 0.49
132.0445 C8H6NO+ 1 132.0444 0.6
134.0601 C8H8NO+ 1 134.06 0.59
136.0394 C7H6NO2+ 1 136.0393 0.55
142.0652 C10H8N+ 1 142.0651 0.8
146.0601 C9H8NO+ 1 146.06 0.41
148.0393 C8H6NO2+ 1 148.0393 0.24
150.0551 C8H8NO2+ 1 150.055 0.77
158.0602 C10H8NO+ 1 158.06 1.2
160.0394 C9H6NO2+ 1 160.0393 0.34
160.0761 C10H10NO+ 1 160.0757 2.62
162.0185 C8H4NO3+ 1 162.0186 -0.18
162.0551 C9H8NO2+ 1 162.055 0.9
170.0602 C11H8NO+ 1 170.06 1.12
172.0396 C10H6NO2+ 1 172.0393 1.6
174.0549 C10H8NO2+ 1 174.055 -0.14
176.0707 C10H10NO2+ 1 176.0706 0.65
186.0551 C11H8NO2+ 1 186.055 0.78
204.0654 C11H10NO3+ 1 204.0655 -0.59
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0496 40587561 695
57.0699 5831917.6 99
72.0444 24334291.7 416
74.0601 58339580.3 999
74.0964 40003902.7 685
100.0757 8627225.5 147
110.0599 895509.8127 15
115.0542 1584356.8 27
120.0443 2695392.464 46
120.0809 421682.3 7
130.0652 2277135.6 38
132.0445 5506081.2 94
134.0601 468340.8 8
136.0394 940234.7 16
142.0652 246172.8 4
146.0601 2278950.5 39
148.0393 25056336.7 429
150.0551 3326930.8 56
158.0602 1229326.5 21
160.0394 464092.4 7
160.0761 288732.3 4
162.0185 854680.6 14
162.0551 381764.4 6
170.0602 298708.8 5
172.0396 853332 14
174.0549 228822.2 3
176.0707 1668094.2 28
186.0551 4292032.5 73
204.0654 397845.4 6
//
