MassBank Record: EA017109



 Propranolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017109
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-03di-0190000000-f4e36c8dd4e96992c94d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 58.0651 C3H8N+ 1 58.0651 -0.1 72.0808 C4H10N+ 1 72.0808 0.34 74.0601 C3H8NO+ 1 74.06 0.13 86.0964 C5H12N+ 1 86.0964 -0.3 98.0964 C6H12N+ 1 98.0964 -0.16 116.107 C6H14NO+ 1 116.107 0.08 129.0696 C10H9+ 1 129.0699 -2.07 132.1021 C6H14NO2+ 1 132.1019 1.63 141.0701 C11H9+ 1 141.0699 1.37 155.0857 C12H11+ 1 155.0855 1.12 157.0648 C11H9O+ 1 157.0648 -0.26 165.0699 C13H9+ 1 165.0699 0.32 183.0804 C13H11O+ 1 183.0804 -0.12 218.1176 C13H16NO2+ 1 218.1176 0.02 242.1537 C16H20NO+ 1 242.1539 -0.99 260.1647 C16H22NO2+ 1 260.1645 0.9 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 56.0494 40761.8 5 58.0651 73342.3 9 72.0808 79856.4 10 74.0601 87804.7 11 86.0964 74702.8 9 98.0964 196374 26 116.107 684259.3 91 129.0696 10531 1 132.1021 22717.7 3 141.0701 15777.1 2 155.0857 25364.7 3 157.0648 162927.3 21 165.0699 10987.6 1 183.0804 541909.1 72 218.1176 214687.7 28 242.1537 41373.9 5 260.1647 7505050.2 999 //