ACCESSION: MSBNK-Eawag-EQ017101
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 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$EXACT_MASS: 259.15723
CH$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$LINK: CHEMSPIDER 4777
CH$LINK: COMPTOX DTXSID6023525

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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$FOCUSED_ION: BASE_PEAK 260.1646
MS$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 1.9.6

PK$SPLASH: splash10-03di-0090000000-d6c29037a12e6224fc5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0806 C4H10N+ 1 72.0808 -2.16
  74.06 C3H8NO+ 1 74.06 -0.95
  86.0964 C5H12N+ 1 86.0964 -0.88
  98.0964 C6H12N+ 1 98.0964 -0.47
  116.1069 C6H14NO+ 1 116.107 -0.95
  132.1018 C6H14NO2+ 1 132.1019 -1.1
  141.0697 C11H9+ 1 141.0699 -1.32
  155.0852 C12H11+ 1 155.0855 -2.17
  157.0647 C11H9O+ 1 157.0648 -0.52
  183.0804 C13H11O+ 1 183.0804 -0.23
  218.1175 C13H16NO2+ 1 218.1176 -0.12
  242.1531 C16H20NO+ 1 242.1539 -3.51
  260.1642 C16H22NO2+ 1 260.1645 -1.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0494 2026524.7 1
  58.0651 4131719.7 3
  72.0806 7735727.2 6
  74.06 6476922.5 5
  86.0964 6603662 5
  98.0964 12320475.2 10
  116.1069 37403703.1 33
  132.1018 2889124.4 2
  141.0697 1392971.4 1
  155.0852 1165156.6 1
  157.0647 9211167.5 8
  183.0804 23748415.2 21
  218.1175 8888104.4 7
  242.1531 2823688.4 2
  260.1642 1128576145.8 999
//