MassBank Record: EA017105



 Propranolol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017105
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$SPLASH: splash10-0ab9-4900000000-ddd58df17ce1f65a7559 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 58.0651 C3H8N+ 1 58.0651 -0.61 72.0808 C4H10N+ 1 72.0808 -0.08 74.0601 C3H8NO+ 1 74.06 0.13 84.0805 C5H10N+ 1 84.0808 -2.8 86.0965 C5H12N+ 1 86.0964 1.44 98.0964 C6H12N+ 1 98.0964 -0.36 100.1121 C6H14N+ 1 100.1121 0.14 115.0542 C9H7+ 1 115.0542 -0.14 116.1069 C6H14NO+ 1 116.107 -0.43 128.062 C10H8+ 1 128.0621 -0.01 129.0698 C10H9+ 1 129.0699 -0.36 141.07 C11H9+ 1 141.0699 0.8 143.0485 C10H7O+ 1 143.0491 -4.34 144.0567 C10H8O+ 1 144.057 -1.5 145.0648 C10H9O+ 1 145.0648 -0.22 153.0697 C12H9+ 1 153.0699 -1.02 155.0604 C10H7N2+ 1 155.0604 -0.09 155.0855 C12H11+ 1 155.0855 -0.17 157.0647 C11H9O+ 1 157.0648 -0.45 165.0698 C13H9+ 1 165.0699 -0.59 168.057 C12H8O+ 1 168.057 0.02 171.0807 C12H11O+ 1 171.0804 1.69 183.0804 C13H11O+ 1 183.0804 -0.23 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 56.0494 343377.2 420 58.0651 287532.4 352 72.0808 400666.8 491 74.0601 675927.5 828 84.0805 45146.2 55 86.0965 22267.6 27 98.0964 342255.3 419 100.1121 187845.7 230 115.0542 41740.4 51 116.1069 719276 881 128.062 14632.8 17 129.0698 223391.3 273 141.07 83264.6 102 143.0485 49504.2 60 144.0567 14524.5 17 145.0648 181695 222 153.0697 104149.6 127 155.0604 45038.7 55 155.0855 814860.6 999 157.0647 604563.7 741 165.0698 227904.7 279 168.057 61192.9 75 171.0807 44429.5 54 183.0804 591095.7 724 //