MassBank Record: EA017113



 Propranolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017113
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a6r-3900000000-20d14f48fc5615796a2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 58.0651 C3H8N+ 1 58.0651 -0.96 72.0807 C4H10N+ 1 72.0808 -0.77 74.06 C3H8NO+ 1 74.06 -0.68 77.0386 C6H5+ 1 77.0386 0.69 84.0807 C5H10N+ 1 84.0808 -0.78 98.0964 C6H12N+ 1 98.0964 -0.47 100.112 C6H14N+ 1 100.1121 -0.86 103.0542 C8H7+ 1 103.0542 -0.45 115.0541 C9H7+ 1 115.0542 -0.75 116.1069 C6H14NO+ 1 116.107 -0.43 117.0697 C9H9+ 1 117.0699 -1.08 127.0542 C10H7+ 1 127.0542 -0.6 128.0619 C10H8+ 1 128.0621 -0.87 129.0698 C10H9+ 1 129.0699 -0.67 141.0697 C11H9+ 1 141.0699 -0.9 143.0488 C10H7O+ 1 143.0491 -2.46 144.0567 C10H8O+ 1 144.057 -2.13 145.0647 C10H9O+ 1 145.0648 -0.7 153.0697 C12H9+ 1 153.0699 -1.09 154.0776 C12H10+ 1 154.0777 -0.92 155.0602 C10H7N2+ 1 155.0604 -0.93 155.0854 C12H11+ 1 155.0855 -0.88 157.0647 C11H9O+ 1 157.0648 -0.84 165.0697 C13H9+ 1 165.0699 -0.95 168.0568 C12H8O+ 1 168.057 -1.11 182.0723 C13H10O+ 1 182.0726 -1.68 183.0805 C13H11O+ 1 183.0804 0.27 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 56.0494 158771.6 574 58.0651 113914.3 411 72.0807 82027.1 296 74.06 134338.6 485 77.0386 5511.6 19 84.0807 21586.5 78 98.0964 16147.4 58 100.112 56534.9 204 103.0542 18963.2 68 115.0541 97476.8 352 116.1069 27304.9 98 117.0697 36375.4 131 127.0542 9779.1 35 128.0619 119116.8 430 129.0698 276317.1 999 141.0697 28039.3 101 143.0488 5851.2 21 144.0567 6469.5 23 145.0647 41807.2 151 153.0697 130366 471 154.0776 53823.3 194 155.0602 249613.1 902 155.0854 155673.5 562 157.0647 58837.7 212 165.0697 108240.8 391 168.0568 30631.8 110 182.0723 6069.8 21 183.0805 8537.8 30 //