MassBank Record: EA017111



 Propranolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017111
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ab9-5900000000-25248a6b39724a02096d PK$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 -0.36 74.06 C3H8NO+ 1 74.06 -0.41 84.0809 C5H10N+ 1 84.0808 1.24 86.0963 C5H12N+ 1 86.0964 -1.58 98.0964 C6H12N+ 1 98.0964 -0.67 100.112 C6H14N+ 1 100.1121 -0.36 115.0541 C9H7+ 1 115.0542 -1.27 116.1069 C6H14NO+ 1 116.107 -0.95 117.0699 C9H9+ 1 117.0699 0.54 128.0619 C10H8+ 1 128.0621 -1.11 129.0698 C10H9+ 1 129.0699 -0.9 141.0697 C11H9+ 1 141.0699 -1.18 143.049 C10H7O+ 1 143.0491 -0.71 143.0853 C11H11+ 1 143.0855 -1.31 144.0572 C10H8O+ 1 144.057 1.9 145.0647 C10H9O+ 1 145.0648 -0.91 153.0698 C12H9+ 1 153.0699 -0.76 154.0774 C12H10+ 1 154.0777 -1.83 155.0854 C12H11+ 1 155.0855 -0.95 157.0647 C11H9O+ 1 157.0648 -0.65 165.0697 C13H9+ 1 165.0699 -1.13 168.0566 C12H8O+ 1 168.057 -2.12 171.08 C12H11O+ 1 171.0804 -2.52 182.0724 C13H10O+ 1 182.0726 -1.35 183.0803 C13H11O+ 1 183.0804 -0.72 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 56.0494 240599.2 451 58.0651 222161 416 72.0807 286588 537 74.06 510205 957 84.0809 19742 37 86.0963 19544.9 36 98.0964 228051.6 427 100.112 126399.5 237 115.0541 26571.5 49 116.1069 465262.8 873 117.0699 7606.5 14 128.0619 8530.5 16 129.0698 144898.6 271 141.0697 51031.3 95 143.049 35209.4 66 143.0853 7974.8 14 144.0572 12184.7 22 145.0647 110988.4 208 153.0698 86266.9 161 154.0774 12404.6 23 155.0854 532331.3 999 157.0647 419902.5 788 165.0697 145823.2 273 168.0566 43158.8 80 171.08 22073.7 41 182.0724 10568 19 183.0803 361940.6 679 //