ACCESSION: MSBNK-Eawag-EQ312806
RECORD_TITLE: Oxprenolol; LC-ESI-QFT; MS2; CE: 90; 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 3128

CH$NAME: Oxprenolol
CH$NAME: 1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₃
CH$EXACT_MASS: 265.16779
CH$SMILES: O(c1ccccc1OC\C=C)CC(O)CNC(C)C
CH$IUPAC: InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
CH$LINK: CAS 6452-71-7
CH$LINK: PUBCHEM CID:4631
CH$LINK: INCHIKEY CEMAWMOMDPGJMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4470
CH$LINK: COMPTOX DTXSID1043835

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 266.1755
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1751
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$SPLASH: splash10-0ab9-9000000000-986953ff107cdee4fc24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.4
  58.0652 C3H8N+ 1 58.0651 1.45
  72.0808 C4H10N+ 1 72.0808 0.89
  74.0601 C3H8NO+ 1 74.06 1.21
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  56.0496 11132955.5 999
  58.0652 2656894.4 238
  72.0808 8306000.4 745
  74.0601 762341 68
//