ACCESSION: MSBNK-Eawag-EA017101
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 35%; 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$LINK: CHEMSPIDER 4777
CH$LINK: COMPTOX DTXSID6023525

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0159-0910000000-d7db5bab374a7cf02fd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 -0.18
  90.055 C3H8NO2+ 1 90.055 0.94
  98.0964 C6H12N+ 1 98.0964 -0.06
  116.107 C6H14NO+ 1 116.107 0.08
  129.0697 C10H9+ 1 129.0699 -1.29
  132.1018 C6H14NO2+ 1 132.1019 -0.49
  141.0699 C11H9+ 1 141.0699 -0.12
  155.0854 C12H11+ 1 155.0855 -1.14
  157.0647 C11H9O+ 1 157.0648 -0.33
  165.0698 C13H9+ 1 165.0699 -0.53
  171.0808 C12H11O+ 1 171.0804 1.92
  183.0805 C13H11O+ 1 183.0804 0.1
  200.1076 C13H14NO+ 1 200.107 3.25
  218.1175 C13H16NO2+ 1 218.1176 -0.07
  225.1268 C16H17O+ 1 225.1274 -2.58
  242.1538 C16H20NO+ 1 242.1539 -0.75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  86.0964 180174.7 45
  90.055 34755.8 8
  98.0964 675165.2 171
  116.107 3231577.1 819
  129.0697 102859.3 26
  132.1018 261048.4 66
  141.0699 214899.4 54
  155.0854 136852.7 34
  157.0647 1326000.2 336
  165.0698 71687.6 18
  171.0808 17910.4 4
  183.0805 3939510.4 999
  200.1076 59484.2 15
  218.1175 953400.8 241
  225.1268 28172.9 7
  242.1538 303453.4 76
//