ACCESSION: MSBNK-Eawag-EA017109
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 30%; 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$LINK: CHEMSPIDER 4777
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0190000000-f4e36c8dd4e96992c94d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.1
  72.0808 C4H10N+ 1 72.0808 0.34
  74.0601 C3H8NO+ 1 74.06 0.13
  86.0964 C5H12N+ 1 86.0964 -0.3
  98.0964 C6H12N+ 1 98.0964 -0.16
  116.107 C6H14NO+ 1 116.107 0.08
  129.0696 C10H9+ 1 129.0699 -2.07
  132.1021 C6H14NO2+ 1 132.1019 1.63
  141.0701 C11H9+ 1 141.0699 1.37
  155.0857 C12H11+ 1 155.0855 1.12
  157.0648 C11H9O+ 1 157.0648 -0.26
  165.0699 C13H9+ 1 165.0699 0.32
  183.0804 C13H11O+ 1 183.0804 -0.12
  218.1176 C13H16NO2+ 1 218.1176 0.02
  242.1537 C16H20NO+ 1 242.1539 -0.99
  260.1647 C16H22NO2+ 1 260.1645 0.9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 40761.8 5
  58.0651 73342.3 9
  72.0808 79856.4 10
  74.0601 87804.7 11
  86.0964 74702.8 9
  98.0964 196374 26
  116.107 684259.3 91
  129.0696 10531 1
  132.1021 22717.7 3
  141.0701 15777.1 2
  155.0857 25364.7 3
  157.0648 162927.3 21
  165.0699 10987.6 1
  183.0804 541909.1 72
  218.1176 214687.7 28
  242.1537 41373.9 5
  260.1647 7505050.2 999
//