MassBank Record: MSBNK-Eawag-EA016903
ACCESSION: MSBNK-Eawag-EA016903
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 169
CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.1630
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS
29122-68-7
CH$LINK: HMDB
HMDB01924
CH$LINK: KEGG
D00235
CH$LINK: PUBCHEM
CID:2249
CH$LINK: INCHIKEY
METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2162
CH$LINK: COMPTOX
DTXSID2022628
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.171
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0090000000-271732f56fff3c9ecf87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
72.0807 C4H10N+ 1 72.0808 -1.33
74.0599 C3H8NO+ 1 74.06 -1.49
98.0963 C6H12N+ 1 98.0964 -1.08
116.1068 C6H14NO+ 1 116.107 -1.55
145.0651 C10H9O+ 1 145.0648 2.27
162.0915 C10H12NO+ 1 162.0913 1.05
178.0859 C10H12NO2+ 1 178.0863 -2.05
190.086 C11H12NO2+ 1 190.0863 -1.24
207.1123 C11H15N2O2+ 1 207.1128 -2.39
208.0969 C11H14NO3+ 1 208.0968 0.39
225.1229 C11H17N2O3+ 1 225.1234 -2.22
249.1594 C14H21N2O2+ 1 249.1598 -1.26
250.1437 C14H20NO3+ 1 250.1438 -0.4
267.1705 C14H23N2O3+ 1 267.1703 0.53
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
56.0495 10153.3 2
72.0807 15658.1 4
74.0599 41402.2 11
98.0963 28510.3 8
116.1068 73578.1 21
145.0651 21958.8 6
162.0915 18023.3 5
178.0859 13793.3 3
190.086 154239.2 44
207.1123 9348.1 2
208.0969 42436.8 12
225.1229 200381.2 58
249.1594 32435.9 9
250.1437 6034.8 1
267.1705 3449871.3 999
//