MassBank Record: EA017110



 Propranolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017110
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0830-4920000000-835447ce35e37ab07193 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.81 58.0651 C3H8N+ 1 58.0651 -0.79 72.0807 C4H10N+ 1 72.0808 -0.5 74.06 C3H8NO+ 1 74.06 -0.41 84.0807 C5H10N+ 1 84.0808 -0.66 86.0964 C5H12N+ 1 86.0964 -0.42 98.0964 C6H12N+ 1 98.0964 -0.77 100.112 C6H14N+ 1 100.1121 -0.56 116.1069 C6H14NO+ 1 116.107 -0.43 129.0698 C10H9+ 1 129.0699 -0.52 141.0697 C11H9+ 1 141.0699 -1.04 143.049 C10H7O+ 1 143.0491 -0.78 145.0647 C10H9O+ 1 145.0648 -0.84 153.07 C12H9+ 1 153.0699 0.81 155.0854 C12H11+ 1 155.0855 -0.62 157.0647 C11H9O+ 1 157.0648 -0.65 165.0696 C13H9+ 1 165.0699 -1.37 168.0566 C12H8O+ 1 168.057 -2.36 171.0805 C12H11O+ 1 171.0804 0.63 183.0803 C13H11O+ 1 183.0804 -0.77 218.1174 C13H16NO2+ 1 218.1176 -0.85 260.1639 C16H22NO2+ 1 260.1645 -2.37 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 56.0494 189807.2 158 58.0651 219302.5 183 72.0807 278985.1 233 74.06 454544.1 380 84.0807 8688.5 7 86.0964 61209 51 98.0964 428201.4 358 100.112 74441.6 62 116.1069 1194402 999 129.0698 50876.5 42 141.0697 56246.8 47 143.049 30684.5 25 145.0647 74726.8 62 153.07 30861.3 25 155.0854 268834.2 224 157.0647 511561 427 165.0696 80813.4 67 168.0566 17805.4 14 171.0805 22919.4 19 183.0803 1083856.5 906 218.1174 149579.5 125 260.1639 895072.2 748 //