MassBank Record: EA017101



 Propranolol; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017101
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 35%; 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 171

CH$NAME: Propranolol CH$NAME: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H21NO2 CH$EXACT_MASS: 259.1572 CH$SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: CHEBI 8499 CH$LINK: KEGG C07407 CH$LINK: PUBCHEM CID:4946 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4777
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.165 MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 MS$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$SPLASH: splash10-0159-0910000000-d7db5bab374a7cf02fd3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0964 C5H12N+ 1 86.0964 -0.18 90.055 C3H8NO2+ 1 90.055 0.94 98.0964 C6H12N+ 1 98.0964 -0.06 116.107 C6H14NO+ 1 116.107 0.08 129.0697 C10H9+ 1 129.0699 -1.29 132.1018 C6H14NO2+ 1 132.1019 -0.49 141.0699 C11H9+ 1 141.0699 -0.12 155.0854 C12H11+ 1 155.0855 -1.14 157.0647 C11H9O+ 1 157.0648 -0.33 165.0698 C13H9+ 1 165.0699 -0.53 171.0808 C12H11O+ 1 171.0804 1.92 183.0805 C13H11O+ 1 183.0804 0.1 200.1076 C13H14NO+ 1 200.107 3.25 218.1175 C13H16NO2+ 1 218.1176 -0.07 225.1268 C16H17O+ 1 225.1274 -2.58 242.1538 C16H20NO+ 1 242.1539 -0.75 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 86.0964 180174.7 45 90.055 34755.8 8 98.0964 675165.2 171 116.107 3231577.1 819 129.0697 102859.3 26 132.1018 261048.4 66 141.0699 214899.4 54 155.0854 136852.7 34 157.0647 1326000.2 336 165.0698 71687.6 18 171.0808 17910.4 4 183.0805 3939510.4 999 200.1076 59484.2 15 218.1175 953400.8 241 225.1268 28172.9 7 242.1538 303453.4 76 //