ACCESSION: MSBNK-Eawag-EA017105
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ab9-4900000000-ddd58df17ce1f65a7559
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.61
  72.0808 C4H10N+ 1 72.0808 -0.08
  74.0601 C3H8NO+ 1 74.06 0.13
  84.0805 C5H10N+ 1 84.0808 -2.8
  86.0965 C5H12N+ 1 86.0964 1.44
  98.0964 C6H12N+ 1 98.0964 -0.36
  100.1121 C6H14N+ 1 100.1121 0.14
  115.0542 C9H7+ 1 115.0542 -0.14
  116.1069 C6H14NO+ 1 116.107 -0.43
  128.062 C10H8+ 1 128.0621 -0.01
  129.0698 C10H9+ 1 129.0699 -0.36
  141.07 C11H9+ 1 141.0699 0.8
  143.0485 C10H7O+ 1 143.0491 -4.34
  144.0567 C10H8O+ 1 144.057 -1.5
  145.0648 C10H9O+ 1 145.0648 -0.22
  153.0697 C12H9+ 1 153.0699 -1.02
  155.0604 C10H7N2+ 1 155.0604 -0.09
  155.0855 C12H11+ 1 155.0855 -0.17
  157.0647 C11H9O+ 1 157.0648 -0.45
  165.0698 C13H9+ 1 165.0699 -0.59
  168.057 C12H8O+ 1 168.057 0.02
  171.0807 C12H11O+ 1 171.0804 1.69
  183.0804 C13H11O+ 1 183.0804 -0.23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0494 343377.2 420
  58.0651 287532.4 352
  72.0808 400666.8 491
  74.0601 675927.5 828
  84.0805 45146.2 55
  86.0965 22267.6 27
  98.0964 342255.3 419
  100.1121 187845.7 230
  115.0542 41740.4 51
  116.1069 719276 881
  128.062 14632.8 17
  129.0698 223391.3 273
  141.07 83264.6 102
  143.0485 49504.2 60
  144.0567 14524.5 17
  145.0648 181695 222
  153.0697 104149.6 127
  155.0604 45038.7 55
  155.0855 814860.6 999
  157.0647 604563.7 741
  165.0698 227904.7 279
  168.057 61192.9 75
  171.0807 44429.5 54
  183.0804 591095.7 724
//